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Summary Geometry Related PDB entries

A1BPY

Summary

Name:	(3S)-1-{[4-(3,5-dichlorophenyl)-1-methyl-1H-pyrazol-5-yl]acetyl}piperidine-3-carboxamide
Formula:	C18 H20 Cl2 N4 O2
Formal charge:	0
Formula weight:	395.283 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(3S)-1-{[4-(3,5-dichlorophenyl)-1-methyl-1H-pyrazol-5-yl]acetyl}piperidine-3-carboxamide
OpenEye OEToolkits	3.1.0.0	(3~{S})-1-[2-[4-[3,5-bis(chloranyl)phenyl]-2-methyl-pyrazol-3-yl]ethanoyl]piperidine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cn1ncc(c2cc(Cl)cc(Cl)c2)c1CC(=O)N1CCCC(C1)C(N)=O
InChI	InChI	1.06	InChI=1S/C18H20Cl2N4O2/c1-23-16(8-17(25)24-4-2-3-11(10-24)18(21)26)15(9-22-23)12-5-13(19)7-14(20)6-12/h5-7,9,11H,2-4,8,10H2,1H3,(H2,21,26)/t11-/m0/s1
InChIKey	InChI	1.06	CSGCLFRVJTXKQJ-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ncc(c2cc(Cl)cc(Cl)c2)c1CC(=O)N3CCC[C@@H](C3)C(N)=O
SMILES	CACTVS	3.385	Cn1ncc(c2cc(Cl)cc(Cl)c2)c1CC(=O)N3CCC[CH](C3)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cn1c(c(cn1)c2cc(cc(c2)Cl)Cl)CC(=O)N3CCC[C@@H](C3)C(=O)N
SMILES	OpenEye OEToolkits	3.1.0.0	Cn1c(c(cn1)c2cc(cc(c2)Cl)Cl)CC(=O)N3CCCC(C3)C(=O)N

248636

PDB entries from 2026-02-04

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