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Summary Geometry Related PDB entries

743

Summary

Name:	(1R,5R)-5-{(1Z)-N-[(4'-fluorobiphenyl-4-yl)methoxy]butanimidoyl}-2,2-dimethyl-4,6-dioxocyclohexanecarbonitrile
Formula:	C26 H27 F N2 O3
Formal charge:	0
Formula weight:	434.503 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc(cc1)c2ccc(cc2)CO\N=C(/C3C(=O)CC(C)(C)C(C#N)C3=O)CCC
SMILES_CANONICAL	CACTVS	3.370	CCCC(=N/OCc1ccc(cc1)c2ccc(F)cc2)/[C@@H]3C(=O)CC(C)(C)[C@H](C#N)C3=O
SMILES	CACTVS	3.370	CCCC(=NOCc1ccc(cc1)c2ccc(F)cc2)[CH]3C(=O)CC(C)(C)[CH](C#N)C3=O
SMILES_CANONICAL	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
SMILES	OpenEye OEToolkits	1.7.0	CCCC(=NOCc1ccc(cc1)c2ccc(cc2)F)C3C(=O)CC(C(C3=O)C#N)(C)C
InChI	InChI	1.03	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
InChIKey	InChI	1.03	QRVDHQOKZPXAJH-FQRCLESUSA-N

248636

PDB entries from 2026-02-04

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