3D structure for 4-HYDROXY-3-NITROPHENYLACETYL-EPSILON-AMINOCAPROIC ACID ANION (DB08295)

3256859
  -OEChem-10051721183D

39 39  0     0  0  0  0  0  0999 V2000
    1.0952    3.2854    1.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5856   -2.6266   -0.6115 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.2781   -1.6506    1.4300 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0715   -2.4993    1.1717 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1899   -3.2933   -1.5098 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8829   -3.0750    0.2403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3464    3.0050   -0.7914 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007   -2.6552   -0.5033 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8751    1.4370   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475    2.5358    0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6975    0.4047    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5120    3.5759   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2154   -0.7172   -0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326    2.2591   -1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8795    2.9051   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965    0.9888   -0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8991   -0.2374   -0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1092   -1.7676    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6165    1.0389    0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216   -1.4134   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1391   -0.1371    0.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5415   -1.3633    0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4936    1.8851   -1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0401    0.9267   -0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1919    3.0399    1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7447    2.0803    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0837   -0.0250    1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5440    0.9062    0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1029    4.0473   -0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    4.3608    0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3633   -1.2467   -0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7892   -0.2796   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4412    2.6580   -1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343    2.9952   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5453    2.0583   -2.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0239   -0.2730   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0898    1.9882    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0120   -0.0827    1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418   -2.2645    1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 18  1  0  0  0  0
  3 18  2  0  0  0  0
  4 22  1  0  0  0  0
  4 39  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 33  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 18  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
M  CHG  3   2  -1   5  -1   8   1
M  END
> <DATABASE_ID>
DB08295

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=C(C=C(CC(=O)NCCCCCC([O-])=O)C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O6/c17-12-6-5-10(8-11(12)16(21)22)9-13(18)15-7-3-1-2-4-14(19)20/h5-6,8,17H,1-4,7,9H2,(H,15,18)(H,19,20)/p-1

> <INCHI_KEY>
XAYGJFACOIKJCT-UHFFFAOYSA-M

> <FORMULA>
C14H17N2O6

> <MOLECULAR_WEIGHT>
309.2946

> <EXACT_MASS>
309.108661286

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.641672000801221

> <JCHEM_AVERAGE_POLARIZABILITY>
30.098253701037894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[2-(4-hydroxy-3-nitrophenyl)acetamido]hexanoate

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.5569410046666665

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.743771053901722

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4644710808103785

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1486542920032194

> <JCHEM_POLAR_SURFACE_AREA>
132.6

> <JCHEM_REFRACTIVITY>
87.964

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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-HYDROXY-3-NITROPHENYLACETYL-EPSILON-AMINOCAPROIC ACID ANION (DB08295)

Structure for 4-HYDROXY-3-NITROPHENYLACETYL-EPSILON-AMINOCAPROIC ACID ANION (DB08295)