3D structure for Dipicolinic acid (DB04267)

10367
  -OEChem-02282017233D

17 17  0     0  0  0  0  0  0999 V2000
   -2.1397    1.9301    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397    1.9301   -0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5203    0.1244    0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5203    0.1246    0.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5215   -0.0026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1488   -0.1913   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488   -0.1912   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025   -1.5759    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2026   -1.5758   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3745    0.5887    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3742    0.5885    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424   -2.1175    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426   -2.1174   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -3.3596    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9739    2.4465    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9740    2.4462    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04267

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WJJMNDUMQPNECX-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
OC(=O)C1=CC=CC(=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)

> <INCHI_KEY>
WJJMNDUMQPNECX-UHFFFAOYSA-N

> <FORMULA>
C7H5NO4

> <MOLECULAR_WEIGHT>
167.1189

> <EXACT_MASS>
167.021857653

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.88939338148674

> <JCHEM_AVERAGE_POLARIZABILITY>
14.573409432577359

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyridine-2,6-dicarboxylic acid

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
-0.4422301637487564

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.3605989338389197

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5495441369380512

> <JCHEM_PKA_STRONGEST_BASIC>
7.024676998434701

> <JCHEM_POLAR_SURFACE_AREA>
87.49000000000001

> <JCHEM_REFRACTIVITY>
37.6695

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-saccharopine

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for Dipicolinic acid (DB04267)

Structure for Dipicolinic acid (DB04267)