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Summary Geometry Related PDB entries

A1BV3

Summary

Name:	N-(6-amino-5-methylpyridin-3-yl)-2-[(2S,5R)-2-(4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetamide
Formula:	C23 H28 F N5 O3
Formal charge:	0
Formula weight:	441.499 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	N-(6-amino-5-methylpyridin-3-yl)-2-[(2S,5R)-2-(4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetamide
OpenEye OEToolkits	3.1.0.0	~{N}-(6-azanyl-5-methyl-pyridin-3-yl)-2-[(2~{S},5~{R})-2-(4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazin-1-yl]-2-oxidanylidene-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(C(C)C)N1CC(c2ccc(F)cc2)N(CC1C)C(=O)C(=O)Nc1cc(C)c(N)nc1
InChI	InChI	1.06	InChI=1S/C23H28FN5O3/c1-13(2)22(31)28-12-19(16-5-7-17(24)8-6-16)29(11-15(28)4)23(32)21(30)27-18-9-14(3)20(25)26-10-18/h5-10,13,15,19H,11-12H2,1-4H3,(H2,25,26)(H,27,30)/t15-,19-/m1/s1
InChIKey	InChI	1.06	ILSGAYFBQMGHPJ-DNVCBOLYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)C(=O)N1C[C@@H](N(C[C@H]1C)C(=O)C(=O)Nc2cnc(N)c(C)c2)c3ccc(F)cc3
SMILES	CACTVS	3.385	CC(C)C(=O)N1C[CH](N(C[CH]1C)C(=O)C(=O)Nc2cnc(N)c(C)c2)c3ccc(F)cc3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc(cnc1N)NC(=O)C(=O)N2C[C@H](N(C[C@@H]2c3ccc(cc3)F)C(=O)C(C)C)C
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc(cnc1N)NC(=O)C(=O)N2CC(N(CC2c3ccc(cc3)F)C(=O)C(C)C)C

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PDB entries from 2026-02-11

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