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Summary Geometry Related PDB entries

4QZ

Summary

Name:	3-amino-5-[(4-chlorophenyl)amino]-N-[(1S)-1-phenylethyl]-1H-1,2,4-triazole-1-carboxamide
Formula:	C17 H17 Cl N6 O
Formal charge:	0
Formula weight:	356.809 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-amino-5-[(4-chlorophenyl)amino]-N-[(1S)-1-phenylethyl]-1H-1,2,4-triazole-1-carboxamide
OpenEye OEToolkits	1.9.2	3-azanyl-5-[(4-chlorophenyl)amino]-N-[(1S)-1-phenylethyl]-1,2,4-triazole-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(c1ccccc1)(C)NC(n2c(nc(N)n2)Nc3ccc(cc3)Cl)=O
InChI	InChI	1.03	InChI=1S/C17H17ClN6O/c1-11(12-5-3-2-4-6-12)20-17(25)24-16(22-15(19)23-24)21-14-9-7-13(18)8-10-14/h2-11H,1H3,(H,20,25)(H3,19,21,22,23)/t11-/m0/s1
InChIKey	InChI	1.03	ZLOKMYYNNUNJBU-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](NC(=O)n1nc(N)nc1Nc2ccc(Cl)cc2)c3ccccc3
SMILES	CACTVS	3.385	C[CH](NC(=O)n1nc(N)nc1Nc2ccc(Cl)cc2)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	C[C@@H](c1ccccc1)NC(=O)n2c(nc(n2)N)Nc3ccc(cc3)Cl
SMILES	OpenEye OEToolkits	1.9.2	CC(c1ccccc1)NC(=O)n2c(nc(n2)N)Nc3ccc(cc3)Cl

223166

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