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Summary Geometry Related PDB entries

A1IYK

Summary

Name:	5-[[(3S)-1-(2-chlorophenyl)-2-oxidanylidene-pyrrolidin-3-yl]amino]-2-methyl-benzamide
Synonyms:	5-{[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]amino}-2-methylbenzamide
Formula:	C18 H18 Cl N3 O2
Formal charge:	0
Formula weight:	343.807 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	5-[[(3~{S})-1-(2-chlorophenyl)-2-oxidanylidene-pyrrolidin-3-yl]amino]-2-methyl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H18ClN3O2/c1-11-6-7-12(10-13(11)17(20)23)21-15-8-9-22(18(15)24)16-5-3-2-4-14(16)19/h2-7,10,15,21H,8-9H2,1H3,(H2,20,23)/t15-/m0/s1
InChIKey	InChI	1.06	QGUKHHBQJVYLMV-HNNXBMFYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(N[C@H]2CCN(C2=O)c3ccccc3Cl)cc1C(N)=O
SMILES	CACTVS	3.385	Cc1ccc(N[CH]2CCN(C2=O)c3ccccc3Cl)cc1C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1C(=O)N)N[C@H]2CCN(C2=O)c3ccccc3Cl
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1C(=O)N)NC2CCN(C2=O)c3ccccc3Cl

250059

PDB entries from 2026-03-04

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