Bovine Metabolome Database: Showing structure for BMDB0063833 (Cysteinylhydroxyproline)

140079468
  -OEChem-12272223413D

29 29  0     1  0  0  0  0  0999 V2000
   -2.5006   -0.7033    2.1737 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5204    2.7502    0.4921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4081   -1.2209   -1.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344   -2.6157   -0.5463 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788   -1.6742    1.2966 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101    0.2559   -0.3068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9377    1.1634   -1.4287 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3104   -0.4270   -0.7702 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4208    0.6017   -0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9572    1.4551    0.5656 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4425    1.4866    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1658   -0.1743   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5164   -1.6126    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    0.7292   -0.1966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2889   -0.0140    0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -0.7589   -1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    0.1617   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4973    1.2205   -1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2367    0.9915    1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581    1.5137    1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1113    2.3454   -0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610    1.6238    0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4873    2.6501    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0961    0.6548    1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7492   -0.8505    0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997    1.7513   -1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7427    1.7482   -1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2796   -3.4014    0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6084   -1.2570    2.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 29  1  0  0  0  0
  2 10  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
140079468

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
52
31
18
42
53
50
33
34
19
17
40
32
23
9
46
15
14
24
55
56
8
37
36
12
29
39
27
48
25
45
44
6
20
7
54
35
41
49
51
3
21
47
13
26
5
28
30
22
4
2
43
16
10
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.41
10 0.28
11 0.3
12 0.57
13 0.66
14 0.33
15 0.23
2 -0.68
23 0.4
26 0.36
27 0.36
28 0.5
29 0.18
3 -0.57
4 -0.65
5 -0.57
6 -0.66
7 -0.99
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 cation
1 7 donor
3 4 5 13 anion
5 6 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_CONFORMER_ID>
0859716C00000001

> <PUBCHEM_MMFF94_ENERGY>
32.3686

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.727

> <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 18261969525464405488
11471102 22 18410586075658514947
12202030 40 17531256040864759939
12491281 212 16986895637818774840
12932764 1 18411141337810354605
13294875 104 16814004847728601213
14817 1 16735522042496934178
15775835 57 18129103496892940873
15852999 172 16372661099356129995
16945 1 18272090487338742988
17357990 137 17131010684239636315
17841504 4 18337962164470892795
18186145 218 18200880711513943988
18380122 1 18042132118667094713
19049666 15 18114744815832406345
20645477 70 18339633461211346415
20711985 344 17114942193694135030
20715346 28 18187083940718432797
21524375 3 17983285225625190676
23526113 38 18044929074237189179
25 1 18270127927966423212
2748010 2 18186523181040083303
305870 269 18266442369242692296
31174 14 18339375110248814881
3248919 1 17312819390263604061
4175511 71 17985277274184786694
568465 68 18118421749918779497
63268167 104 18343864402849524785
7364860 26 18343012268737868318
74978 22 18272364231426912695
81228 2 17257646721462932826

> <PUBCHEM_SHAPE_MULTIPOLES>
279.1
4.69
2.28
1.47
2.27
0.25
0.36
-0.81
0.56
-2.13
0.26
1.13
0.23
0.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
554.763

> <PUBCHEM_SHAPE_VOLUME>
168.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063833 (Cysteinylhydroxyproline)

Structure for BMDB0063833 (Cysteinylhydroxyproline)