3D structure for 4-[5-(2-CARBOXY-1-FORMYL-ETHYLCARBAMOYL)-PYRIDIN-3-YL]-BENZOIC ACID (DB08251)

5288878
  -OEChem-10051721173D

39 40  0     1  0  0  0  0  0999 V2000
    1.9689   -1.5422   -1.0583 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4869    1.9539   -0.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2226   -3.1827    1.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4129    0.8582   -1.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5322   -0.0005    0.7004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2001   -1.6156   -0.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3613   -0.2934    0.3134 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537    2.5852    0.4957 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5389   -1.1049    0.1446 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8169   -0.2993    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2786    0.8431    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0428    0.3651   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6652    0.4449    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562   -0.5848   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583   -0.0694   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4327   -2.2427    1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0602   -0.5812   -0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6153    1.0857    0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9230    2.1468    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183    1.6698    0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8658    0.8758   -0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3470   -0.3240   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3997   -0.9653   -0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9547    0.7015    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7436   -0.7241   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5094   -1.5491   -0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7045   -0.9180    0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8670    0.0773    1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4096    0.4530    0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4652   -1.1138   -0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6112   -2.1862    1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620   -1.0893   -1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3501    1.8705    1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517    2.9315    0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3211    2.0791    0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6865   -1.7623   -1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6584    1.2232    1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5205    2.7084   -0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4717   -0.2784    0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 21  1  0  0  0  0
  2 38  1  0  0  0  0
  3 16  2  0  0  0  0
  4 21  2  0  0  0  0
  5 25  1  0  0  0  0
  5 39  1  0  0  0  0
  6 25  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 29  1  0  0  0  0
  8 19  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 26  1  0  0  0  0
 10 21  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  2  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 23  1  0  0  0  0
 17 32  1  0  0  0  0
 18 24  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08251

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC(O)=O)(NC(=O)C1=CN=CC(=C1)C1=CC=C(C=C1)C(O)=O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H14N2O6/c20-9-14(6-15(21)22)19-16(23)13-5-12(7-18-8-13)10-1-3-11(4-2-10)17(24)25/h1-5,7-9,14H,6H2,(H,19,23)(H,21,22)(H,24,25)/t14-/m0/s1

> <INCHI_KEY>
JNRAPROKLOUIRA-AWEZNQCLSA-N

> <FORMULA>
C17H14N2O6

> <MOLECULAR_WEIGHT>
342.3029

> <EXACT_MASS>
342.08518619

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9985301430846685

> <JCHEM_AVERAGE_POLARIZABILITY>
33.48475524485342

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(5-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}pyridin-3-yl)benzoic acid

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
-0.13159230270119737

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.29255233682619

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7025429513162544

> <JCHEM_PKA_STRONGEST_BASIC>
2.9160001551273123

> <JCHEM_POLAR_SURFACE_AREA>
133.66

> <JCHEM_REFRACTIVITY>
85.9571

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 4-[5-(2-CARBOXY-1-FORMYL-ETHYLCARBAMOYL)-PYRIDIN-3-YL]-BENZOIC ACID (DB08251)

Structure for 4-[5-(2-CARBOXY-1-FORMYL-ETHYLCARBAMOYL)-PYRIDIN-3-YL]-BENZOIC ACID (DB08251)