Chemical Components in the PDB

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743 : Summary

Code

743

One-letter code

X

Molecule name

(1R,5R)-5-{(1Z)-N-[(4'-fluorobiphenyl-4-yl)methoxy]butanimidoyl}-2,2-dimethyl-4,6-dioxocyclohexanecarbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,5R)-5-{(1Z)-N-[(4'-fluorobiphenyl-4-yl)methoxy]butanimidoyl}-2,2-dimethyl-4,6-dioxocyclohexanecarbonitrile
OpenEye OEToolkits 1.7.0 (1R,5R)-5-[(Z)-N-[[4-(4-fluorophenyl)phenyl]methoxy]-C-propyl-carbonimidoyl]-2,2-dimethyl-4,6-dioxo-cyclohexane-1-carbonitrile

Formula

C26 H27 F N2 O3

Formal charge

0

Molecular weight

434.503 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccc(cc1)c2ccc(cc2)CO\N=C(/C3C(=O)CC(C)(C)C(C#N)C3=O)CCC
SMILES CACTVS 3.370 CCCC(=NOCc1ccc(cc1)c2ccc(F)cc2)[CH]3C(=O)CC(C)(C)[CH](C#N)C3=O
SMILES OpenEye OEToolkits 1.7.0 CCCC(=NOCc1ccc(cc1)c2ccc(cc2)F)C3C(=O)CC(C(C3=O)C#N)(C)C
Canonical SMILES CACTVS 3.370 CCCC(=N/OCc1ccc(cc1)c2ccc(F)cc2)/[C@@H]3C(=O)CC(C)(C)[C@H](C#N)C3=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CCC/C(=N/OCc1ccc(cc1)c2ccc(cc2)F)/[C@@H]3C(=O)CC([C@@H](C3=O)C#N)(C)C

IUPAC InChI

InChI=1S/C26H27FN2O3/c1-4-5-22(24-23(30)14-26(2,3)21(15-28)25(24)31)29-32-16-17-6-8-18(9-7-17)19-10-12-20(27)13-11-19/h6-13,21,24H,4-5,14,16H2,1-3H3/b29-22-/t21-,24-/m1/s1

IUPAC InChI key

QRVDHQOKZPXAJH-FQRCLESUSA-N
743

wwPDB Information

Atom count

59 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-08-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned