Bovine Metabolome Database: Showing structure for BMDB0063899 (Hydroxyprolyl-Cysteine)

131750765
  -OEChem-09042101413D

29 29  0     1  0  0  0  0  0999 V2000
    2.8407    2.4379   -0.3104 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0337   -0.4985   -0.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4923   -0.5202    1.6662 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984   -1.0936   -1.5547 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4071   -0.9639    0.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8831    1.1085   -0.5698 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917   -0.1697   -0.1726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4727   -0.2939   -0.4921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6846   -1.0708    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7413   -0.0051    0.2656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3377    1.1108   -0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3257   -0.3504    0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1547   -0.1587    0.5297 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5055    1.2454    1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2731   -0.7779   -0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1792   -0.6727   -1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0307   -1.7636   -0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5130   -1.6737    0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7098    0.3343    1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6616    0.9051   -1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7660    2.0720   -0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4543    1.5729   -1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087   -0.0052   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345   -0.8128    1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1945   -1.2597    0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024    1.2056    1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6925    1.6499    1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1046    3.4860    0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362   -1.4848   -2.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 28  1  0  0  0  0
  2 10  1  0  0  0  0
  2 25  1  0  0  0  0
  3 12  2  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 15  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  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
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131750765

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
86
62
130
72
71
108
61
98
149
74
104
140
103
125
133
16
126
2
143
77
111
78
28
147
121
65
135
144
127
115
25
12
146
99
84
66
42
5
132
89
75
50
73
4
145
59
31
19
79
138
34
85
38
15
116
35
105
68
37
51
101
97
30
87
64
124
63
137
57
26
139
129
33
95
11
58
107
141
24
83
67
53
10
69
18
6
55
44
131
49
113
96
123
20
134
21
48
56
23
112
45
118
13
120
54
17
81
114
39
47
8
41
142
128
148
60
117
43
46
82
106
119
14
32
36
76
70
93
100
80
40
52
27
9
94
122
88
109
136
29
110
102
90
91
22
3
92

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.41
10 0.28
11 0.27
12 0.57
13 0.36
14 0.23
15 0.66
2 -0.68
22 0.36
23 0.37
25 0.4
28 0.18
29 0.5
3 -0.57
4 -0.65
5 -0.57
6 -0.9
7 -0.73
8 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
1 7 donor
3 4 5 15 anion
5 6 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
07DA5B6D00000001

> <PUBCHEM_MMFF94_ENERGY>
25.5879

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.806

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18335977636008563957
10922523 26 18272927206876006380
11715629 250 18187071880123308797
12616999 72 17988364883366788732
12932764 1 17821997705721378131
13296908 3 18409728486627194787
13538477 17 14851892494876582240
13675066 3 16343984680657101075
14115302 16 17275103955108034038
14993402 34 15719115751276369023
15219456 202 18412541041660933216
15309172 13 14996289089172748683
15536298 74 18335138730164194021
17041 50 18410855417658751276
18186145 218 18334007285522877585
1986462 14 18334857182478617615
200 152 17060617772275865690
20233049 118 17749947761574209292
20339313 130 18201721743235035952
20645476 183 17059210513192938620
20645477 70 18131634482518600246
20653085 51 18408605859517268841
20671657 53 18201445710103007086
23402539 116 17968090893762099647
23526113 38 18115880615760374234
23559900 14 18186522141763401594
3286 77 18113329791458929678
4990 188 18335703810368484015
5281201 14 18413110545597402341
58051976 100 18413388760899988575
633830 44 18187639215559969277
69090 78 18411975892895460807
7364860 26 18341049726603706172
93112 12 18411417319312968246

> <PUBCHEM_SHAPE_MULTIPOLES>
279.1
8.5
1.65
1.06
3.54
1.03
-0.08
-0.38
0.8
-1.56
0.24
-0.44
-0.11
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
548.971

> <PUBCHEM_SHAPE_VOLUME>
169.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063899 (Hydroxyprolyl-Cysteine)

Structure for BMDB0063899 (Hydroxyprolyl-Cysteine)