English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

A1ARX

Summary

Name:	methyl 4-{[(1M)-3'-chloro[1,1'-biphenyl]-3-yl](5-chloropyridin-3-yl)amino}-4-oxobutanoate
Formula:	C22 H18 Cl2 N2 O3
Formal charge:	0
Formula weight:	429.296 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	methyl 4-{[(1M)-3'-chloro[1,1'-biphenyl]-3-yl](5-chloropyridin-3-yl)amino}-4-oxobutanoate
OpenEye OEToolkits	2.0.7	methyl 4-[(5-chloranylpyridin-3-yl)-[3-(3-chlorophenyl)phenyl]amino]-4-oxidanylidene-butanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(cnc1)N(C(=O)CCC(=O)OC)c1cc(ccc1)c1cccc(Cl)c1
InChI	InChI	1.06	InChI=1S/C22H18Cl2N2O3/c1-29-22(28)9-8-21(27)26(20-12-18(24)13-25-14-20)19-7-3-5-16(11-19)15-4-2-6-17(23)10-15/h2-7,10-14H,8-9H2,1H3
InChIKey	InChI	1.06	NVQIUHHJFOPJEQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)CCC(=O)N(c1cccc(c1)c2cccc(Cl)c2)c3cncc(Cl)c3
SMILES	CACTVS	3.385	COC(=O)CCC(=O)N(c1cccc(c1)c2cccc(Cl)c2)c3cncc(Cl)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COC(=O)CCC(=O)N(c1cccc(c1)c2cccc(c2)Cl)c3cc(cnc3)Cl
SMILES	OpenEye OEToolkits	2.0.7	COC(=O)CCC(=O)N(c1cccc(c1)c2cccc(c2)Cl)c3cc(cnc3)Cl

239492

PDB entries from 2025-07-30

PDB statistics

PDBj update info

Contact PDBj

numon