Mrv1652303102016462D 109113 0 0 1 0 999 V2000 18.1251 -11.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7487 -12.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1963 -13.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9247 -12.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4772 -12.0019 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.6532 -12.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2056 -11.3499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2314 -12.7257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5482 -13.3534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.2436 -13.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6422 -13.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0999 -14.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3892 -14.6057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0728 -13.9513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6525 -14.7063 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8789 -14.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5941 -13.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0532 -13.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5431 -12.4859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7689 -12.7706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8004 -13.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9765 -15.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4483 -16.1427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7895 -15.6496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0742 -16.4239 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.8871 -16.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1719 -17.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9848 -17.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5129 -16.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3259 -16.9861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5460 -17.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7330 -16.9170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8307 -17.8319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6436 -17.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9283 -18.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4591 -19.3446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6028 -18.7400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.0810 -18.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8681 -18.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8764 -19.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0944 -19.4026 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.9016 -20.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3979 -20.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8909 -20.2088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3348 -21.0483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3297 -20.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8807 -20.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8755 -20.0235 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.4264 -19.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7031 -21.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4896 -21.6412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2471 -22.4761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4229 -22.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2022 -23.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8900 -23.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5358 -23.2489 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.3495 -23.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7138 -22.8545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6382 -24.1581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4518 -24.2945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.7405 -25.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2156 -25.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5043 -26.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9794 -27.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1657 -26.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8770 -26.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4020 -25.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9767 -23.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7904 -23.7944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6881 -22.8852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8536 -11.2678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4060 -10.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5820 -10.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7824 -9.8407 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.3349 -9.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5109 -9.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0634 -8.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2394 -8.5367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7918 -7.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9678 -7.8847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1682 -7.1096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.6064 -9.7996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9828 -9.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5353 -8.3724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8068 -9.0244 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.3243 -9.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0953 -9.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0543 -8.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2579 -8.3336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9642 -7.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1497 -7.4315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4850 -6.9228 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.2995 -7.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8204 -6.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6349 -6.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1557 -5.9055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.9702 -6.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2639 -6.8076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4910 -5.3968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.1914 -6.1519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.3768 -6.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8560 -6.6606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0832 -5.2498 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.2687 -5.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7479 -5.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9334 -5.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4126 -6.2672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6396 -4.8564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.6040 -4.6100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 0 0 0 0 5 71 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 1 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 6 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 6 0 0 0 25 31 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 41 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 6 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 45 44 1 1 0 0 0 45 46 1 0 0 0 0 45 50 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 52 56 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 6 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 60 68 1 1 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 62 67 1 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 68 69 2 0 0 0 0 68 70 1 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 72 74 1 0 0 0 0 74 75 1 6 0 0 0 74 82 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 79 80 1 0 0 0 0 79 81 1 0 0 0 0 82 83 1 0 0 0 0 83 84 2 0 0 0 0 85 83 1 6 0 0 0 85 86 1 0 0 0 0 85 89 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 2 0 0 0 0 90 92 1 0 0 0 0 92 93 1 1 0 0 0 92100 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 2 0 0 0 0 97 98 1 0 0 0 0 97 99 1 0 0 0 0 100101 1 0 0 0 0 101102 2 0 0 0 0 101103 1 0 0 0 0 103104 1 0 0 0 0 103109 1 6 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 106107 2 0 0 0 0 106108 1 0 0 0 0 M END > BMDB0095965 > bmdb > CSCC[C@@H](NC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1=CC=CC=C1)C(O)=O > InChI=1S/C69H111N23O16S/c1-39(2)32-47(86-58(98)44(17-9-26-78-68(73)74)83-63(103)52-20-12-29-91(52)65(105)45(18-10-27-79-69(75)76)84-56(96)42(71)22-23-54(72)94)59(99)89-50(37-93)61(101)87-48(34-41-35-77-38-81-41)60(100)82-43(16-7-8-25-70)57(97)80-36-55(95)90-28-11-19-51(90)62(102)85-46(24-31-109-3)66(106)92-30-13-21-53(92)64(104)88-49(67(107)108)33-40-14-5-4-6-15-40/h4-6,14-15,35,38-39,42-53,93H,7-13,16-34,36-37,70-71H2,1-3H3,(H2,72,94)(H,77,81)(H,80,97)(H,82,100)(H,83,103)(H,84,96)(H,85,102)(H,86,98)(H,87,101)(H,88,104)(H,89,99)(H,107,108)(H4,73,74,78)(H4,75,76,79)/t42-,43+,44-,45-,46+,47-,48-,49+,50-,51+,52+,53-/m0/s1 > XXCCRHIAIBQDPX-YHQCEEEXSA-N > C69H111N23O16S > 1550.829 > 1549.829985309 > 25 > 220 > 161.88759866107935 > 0 > 19 > 0 > 0 > (2R)-2-{[(2S)-1-[(2R)-2-{[(2R)-1-{2-[(2R)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2R)-1-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-5-[(diaminomethylidene)amino]pentanoyl]pyrrolidin-2-yl]formamido}-5-[(diaminomethylidene)amino]pentanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-(1H-imidazol-5-yl)propanamido]hexanamido]acetyl}pyrrolidin-2-yl]formamido}-4-(methylsulfanyl)butanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid > -1.86 > -10.303692632330986 > -4.25 > 1 > 5 > 4 > 11.926919434800453 > 3.462125407704565 > 11.122385391375682 > 632.9699999999999 > 397.31700000000006 > 47 > 0 > 8.73e-02 g/l > (2R)-2-{[(2S)-1-[(2R)-2-{[(2R)-1-{2-[(2R)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2R)-1-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-5-[(diaminomethylidene)amino]pentanoyl]pyrrolidin-2-yl]formamido}-5-[(diaminomethylidene)amino]pentanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-(3H-imidazol-4-yl)propanamido]hexanamido]acetyl}pyrrolidin-2-yl]formamido}-4-(methylsulfanyl)butanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid > 0 > BMDB0095965 > Apelin-13 $$$$