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Summary Geometry Related PDB entries

VIY

Summary

Name:	(1R,2S,4R)-2-(3-chlorobenzamido)-4-phenoxycyclohexane-1-carboxylic acid
Formula:	C20 H20 Cl N O4
Formal charge:	0
Formula weight:	373.83 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1R,2S,4R)-2-(3-chlorobenzamido)-4-phenoxycyclohexane-1-carboxylic acid
OpenEye OEToolkits	2.0.7	(1~{R},2~{S},4~{R})-2-[(3-chlorophenyl)carbonylamino]-4-phenoxy-cyclohexane-1-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cccc(c1)C(=O)NC1CC(Oc2ccccc2)CCC1C(=O)O
InChI	InChI	1.06	InChI=1S/C20H20ClNO4/c21-14-6-4-5-13(11-14)19(23)22-18-12-16(9-10-17(18)20(24)25)26-15-7-2-1-3-8-15/h1-8,11,16-18H,9-10,12H2,(H,22,23)(H,24,25)/t16-,17-,18+/m1/s1
InChIKey	InChI	1.06	LPALRIFMURIDPH-KURKYZTESA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)[C@@H]1CC[C@H](C[C@@H]1NC(=O)c2cccc(Cl)c2)Oc3ccccc3
SMILES	CACTVS	3.385	OC(=O)[CH]1CC[CH](C[CH]1NC(=O)c2cccc(Cl)c2)Oc3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)O[C@@H]2CC[C@H]([C@H](C2)NC(=O)c3cccc(c3)Cl)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)OC2CCC(C(C2)NC(=O)c3cccc(c3)Cl)C(=O)O

220113

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