3D structure for (2Z)-N-biphenyl-4-yl-2-cyano-3-hydroxybut-2-enamide (DB07443)

54727972
  -OEChem-10051721023D

35 36  0     0  0  0  0  0  0999 V2000
    2.5366    0.9920   -1.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5795    2.2200    0.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348   -0.3806    0.3270 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9392   -2.5700   -0.1741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3568   -0.0991    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7982   -0.0011    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4231   -0.2859    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644    0.5821   -0.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7591   -0.8739    1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1746    0.4888   -0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691   -0.9674    1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5208   -0.9146   -0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4655    1.0067    0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9108   -0.8204   -0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8553    1.1010    0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5780    0.1874   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7647    0.2431   -0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1833   -0.0950   -0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0203    0.9062    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4651    0.7394    0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6060   -1.4587   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0155    1.1897   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621   -1.4114    1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689    1.0425   -1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840   -1.5744    1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0165   -1.7064   -1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9176    1.7271    1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866   -0.9677    1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4735   -1.5316   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3750    1.8857    1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6601    0.2609   -0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0984    1.3159   -0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100   -0.2975    0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6244    1.1174    1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385    2.2690    0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 19  1  0  0  0  0
  2 35  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  3 28  1  0  0  0  0
  4 21  3  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07443

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14N2O2/c1-12(20)16(11-18)17(21)19-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10,20H,1H3,(H,19,21)/b16-12-

> <INCHI_KEY>
MUVPBAIVOHJDOC-VBKFSLOCSA-N

> <FORMULA>
C17H14N2O2

> <MOLECULAR_WEIGHT>
278.3053

> <EXACT_MASS>
278.105527702

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7956369461536669

> <JCHEM_AVERAGE_POLARIZABILITY>
30.23978079019924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-N-{[1,1'-biphenyl]-4-yl}-2-cyano-3-hydroxybut-2-enamide

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
2.9082600796666664

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.085421428310887

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.409689703209371

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2146064543337847

> <JCHEM_POLAR_SURFACE_AREA>
73.12

> <JCHEM_REFRACTIVITY>
83.5553

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.36e-03 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 (2Z)-N-biphenyl-4-yl-2-cyano-3-hydroxybut-2-enamide (DB07443)

Structure for (2Z)-N-biphenyl-4-yl-2-cyano-3-hydroxybut-2-enamide (DB07443)