Bovine Metabolome Database: Showing structure for BMDB0096027 (2,3-Diaminosalicylic acid)

53481637
  -OEChem-10042217223D

20 20  0     0  0  0  0  0  0999 V2000
    1.4830    2.1605    0.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871   -0.2206   -1.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514   -1.4229    0.8774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5149   -2.2346   -0.1027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0740   -1.0241   -0.1027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386   -0.8261   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5033   -0.0275    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9028   -0.2364   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810    1.3606    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0250    1.1517    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833    1.9502    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328   -0.6307    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040    1.6244    0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9937    3.0302    0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985   -2.6680   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319   -2.8255   -0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9791   -0.5717   -0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276   -2.0311   -0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    3.0901    0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4789   -0.6293   -1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53481637

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.53
10 -0.15
11 -0.15
12 0.63
13 0.15
14 0.15
15 0.4
16 0.4
17 0.4
18 0.4
19 0.45
2 -0.65
20 0.5
3 -0.57
4 -0.9
5 -0.9
6 0.1
7 0.09
8 0.1
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 cation
1 5 donor
3 2 3 12 anion
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
23

> <PUBCHEM_CONFORMER_ID>
033010A500000001

> <PUBCHEM_MMFF94_ENERGY>
58.0149

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.733

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18409166576251168309
12423570 1 8312503250085100201
12524768 44 18198626720839228127
14128692 85 18341338850368272069
161256 15 18339645662633328069
16945 1 18409729590328314291
18185500 45 18192429671320189880
193761 8 18051129495183780627
20871998 184 18200865163310112006
21040471 1 17763745386339848416
2334 1 18339640143938053737
23552423 10 18262241130706789157
23559900 14 17768247913296813062
241688 4 18410008819243215041
2748010 2 18410568518048811349
5084963 1 18060702784060613123
66348 1 18410014372472021355

> <PUBCHEM_SHAPE_MULTIPOLES>
219.38
3.39
2.21
0.7
0.03
0.37
0.02
-0.86
0.17
0.13
-0.14
-0.29
-0.05
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
467.581

> <PUBCHEM_SHAPE_VOLUME>
122

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0096027 (2,3-Diaminosalicylic acid)

Structure for BMDB0096027 (2,3-Diaminosalicylic acid)