Milk Composition Database: Showing structure for BMDB0062235 (Glycyl-Phenylalanine)

97415
  -OEChem-09292114573D

30 30  0     1  0  0  0  0  0999 V2000
    1.9411   -2.9602   -0.9876 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350   -2.0498    0.8370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935    1.5227   -1.4535 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710    0.2322    0.4594 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2241    3.7228   -0.2822 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9272   -1.0022   -0.0596 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2872   -1.4257    0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466   -0.6749    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464   -2.0278   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8420    0.5114    1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3799   -1.1876   -0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5587    1.3987   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0041    1.2046    0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5419   -0.4942   -0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587    2.5283    0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8539    0.7019   -0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6534   -0.8605   -1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825   -1.3055    1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719   -2.5005    0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8306    0.2297    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875    0.9110    1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438   -2.1167   -1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2471    2.1359    1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2033   -0.8852   -1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597    2.2381    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308    2.7031    1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7585    1.2418   -0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6581   -3.6277   -0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547    3.5787   -1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6274    4.4819    0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 28  1  0  0  0  0
  2  9  2  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  5 15  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
97415

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
16
14
10
19
18
13
7
6
15
8
2
5
17
12
4
20
3
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.65
10 -0.15
11 -0.15
12 0.57
13 -0.15
14 -0.15
15 0.33
16 -0.15
2 -0.57
20 0.37
21 0.15
22 0.15
23 0.15
24 0.15
27 0.15
28 0.5
29 0.36
3 -0.57
30 0.36
4 -0.73
5 -0.99
6 0.36
7 0.14
8 -0.14
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
3 1 2 9 anion
6 8 10 11 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00017C8700000001

> <PUBCHEM_MMFF94_ENERGY>
32.1056

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.653

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17327750495774831153
13134695 92 18263073332302330686
14181834 199 18408319982220068174
14250199 8 18411416198679814901
14648413 74 18408890645782006435
15852999 172 17898557928834779137
17041 50 18192708943316352903
17357990 137 17556892172558249097
20600515 1 17896327909212241226
20671657 1 18409452504776525255
20711985 344 17471867900376221370
21130352 189 18188491250834533011
21524375 3 18047746285073167560
21947302 44 18260546761892515267
2255824 54 18410855447270107955
23402539 116 18123738756354799754
23419403 2 14281540521629099418
23557571 272 16415477112996818507
23598291 2 18129671772732162923
2748010 2 17975715083661813008
305870 269 18265332991958992880
3071541 12 18410295834759132416
4175511 71 18123764062111482529
6992083 37 17841160943779739491
7364860 26 18413107272969219280
74978 22 18408889507958733019
7832392 63 18052538768696229481
81228 2 17541955186878006042
84936 182 18200027472852030521
9981440 41 18049994790446652816

> <PUBCHEM_SHAPE_MULTIPOLES>
301.7
5.7
3.4
1.06
3.78
1.27
0.08
0.93
0.46
-4.54
0.4
0.12
0
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
616.196

> <PUBCHEM_SHAPE_VOLUME>
173.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0062235 (Glycyl-Phenylalanine)

Structure for BMDB0062235 (Glycyl-Phenylalanine)