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Summary Geometry Related PDB entries

V65

Summary

Name:	4-[(4-chlorobenzyl)(cyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carboxamide
Formula:	C21 H27 Cl N6 O2
Formal charge:	0
Formula weight:	430.931 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(4-chlorobenzyl)(cyclohexyl)amino]-6-(morpholin-4-yl)-1,3,5-triazine-2-carboxamide
OpenEye OEToolkits	1.9.2	4-[(4-chlorophenyl)methyl-cyclohexyl-amino]-6-morpholin-4-yl-1,3,5-triazine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1)CN(c2nc(nc(n2)C(=O)N)N3CCOCC3)C4CCCCC4
InChI	InChI	1.03	InChI=1S/C21H27ClN6O2/c22-16-8-6-15(7-9-16)14-28(17-4-2-1-3-5-17)21-25-19(18(23)29)24-20(26-21)27-10-12-30-13-11-27/h6-9,17H,1-5,10-14H2,(H2,23,29)
InChIKey	InChI	1.03	WEJFTJFUONLSMW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=O)c1nc(nc(n1)N(Cc2ccc(Cl)cc2)C3CCCCC3)N4CCOCC4
SMILES	CACTVS	3.385	NC(=O)c1nc(nc(n1)N(Cc2ccc(Cl)cc2)C3CCCCC3)N4CCOCC4
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(ccc1CN(c2nc(nc(n2)N3CCOCC3)C(=O)N)C4CCCCC4)Cl
SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1CN(c2nc(nc(n2)N3CCOCC3)C(=O)N)C4CCCCC4)Cl

222415

數據於2024-07-10公開中

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