3D structure for (2Z)-2-cyano-N-(2,2'-dichlorobiphenyl-4-yl)-3-hydroxybut-2-enamide (DB07559)

54727980
  -OEChem-10051721043D

35 36  0     0  0  0  0  0  0999 V2000
   -2.4437    1.8776   -2.0023 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4897   -2.0736   -1.5251 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8381   -1.0626    1.4773 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8258   -2.2409   -0.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1118    0.3899   -0.2148 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2529    2.5224    0.3024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0767    0.1454    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5163    0.0314    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011    0.3078   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4935    0.9541   -0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2710   -0.5823    0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046    1.0353   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179   -0.5011    0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2467   -0.9390   -0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1692    0.9257    1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6299   -1.0152   -0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5525    0.8495    1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2830   -0.1209    0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -0.2776    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4664    0.0604    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2832   -0.9350   -0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7205   -0.7681   -0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059    1.4169    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7082   -1.2179    1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539    1.6651   -1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -1.0915    1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6174    1.6895    1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532    1.0039   -0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2145   -1.7653   -0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0610    1.5459    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3600   -0.1800    0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8517   -1.1055   -1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0782    0.2630   -0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3626   -1.3793   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8899   -2.2891   -0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 19  2  0  0  0  0
  4 21  1  0  0  0  0
  4 35  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 28  1  0  0  0  0
  6 23  3  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07559

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C\C(O)=C(/C#N)C(=O)NC1=CC(Cl)=C(C=C1)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C17H12Cl2N2O2/c1-10(22)14(9-20)17(23)21-11-6-7-13(16(19)8-11)12-4-2-3-5-15(12)18/h2-8,22H,1H3,(H,21,23)/b14-10-

> <INCHI_KEY>
DDSLONVJHZPSBB-UVTDQMKNSA-N

> <FORMULA>
C17H12Cl2N2O2

> <MOLECULAR_WEIGHT>
347.195

> <EXACT_MASS>
346.027583052

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9306721872280164

> <JCHEM_AVERAGE_POLARIZABILITY>
34.19077747494079

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.43

> <JCHEM_LOGP>
4.116349432333333

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.823253767437244

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.872121000083036

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2295786571553995

> <JCHEM_POLAR_SURFACE_AREA>
73.12

> <JCHEM_REFRACTIVITY>
93.1649

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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)-2-cyano-N-(2,2'-dichlorobiphenyl-4-yl)-3-hydroxybut-2-enamide (DB07559)

Structure for (2Z)-2-cyano-N-(2,2'-dichlorobiphenyl-4-yl)-3-hydroxybut-2-enamide (DB07559)