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Summary Geometry Related PDB entries

2W5

Summary

Name:	(1R,2R)-N-(3,4-dichlorobenzyl)-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexanecarboxamide
Formula:	C20 H23 Cl2 N3 O3
Formal charge:	0
Formula weight:	424.321 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1R,2R)-N-(3,4-dichlorobenzyl)-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexanecarboxamide
OpenEye OEToolkits	1.7.6	(1R,2R)-N-[(3,4-dichlorophenyl)methyl]-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexane-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1Cl)CNC(=O)C3CCCCC3c2nc(OC)cc(OC)n2
InChI	InChI	1.03	InChI=1S/C20H23Cl2N3O3/c1-27-17-10-18(28-2)25-19(24-17)13-5-3-4-6-14(13)20(26)23-11-12-7-8-15(21)16(22)9-12/h7-10,13-14H,3-6,11H2,1-2H3,(H,23,26)/t13-,14-/m1/s1
InChIKey	InChI	1.03	WLATXSVSKGEBKX-ZIAGYGMSSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(OC)nc(n1)[C@@H]2CCCC[C@H]2C(=O)NCc3ccc(Cl)c(Cl)c3
SMILES	CACTVS	3.385	COc1cc(OC)nc(n1)[CH]2CCCC[CH]2C(=O)NCc3ccc(Cl)c(Cl)c3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	COc1cc(nc(n1)[C@@H]2CCCC[C@H]2C(=O)NCc3ccc(c(c3)Cl)Cl)OC
SMILES	OpenEye OEToolkits	1.7.6	COc1cc(nc(n1)C2CCCCC2C(=O)NCc3ccc(c(c3)Cl)Cl)OC

223532

PDB entries from 2024-08-07

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