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Summary Geometry Related PDB entries

A1AR8

Summary

Name:	methyl 4-[(5-chloropyridin-3-yl)(phenyl)amino]-4-oxobutanoate
Formula:	C16 H15 Cl N2 O3
Formal charge:	0
Formula weight:	318.755 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	methyl 4-[(5-chloropyridin-3-yl)(phenyl)amino]-4-oxobutanoate
OpenEye OEToolkits	2.0.7	methyl 4-[(5-chloranylpyridin-3-yl)-phenyl-amino]-4-oxidanylidene-butanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(cnc1)N(C(=O)CCC(=O)OC)c1ccccc1
InChI	InChI	1.06	InChI=1S/C16H15ClN2O3/c1-22-16(21)8-7-15(20)19(13-5-3-2-4-6-13)14-9-12(17)10-18-11-14/h2-6,9-11H,7-8H2,1H3
InChIKey	InChI	1.06	OTPNURLBESHVKM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)CCC(=O)N(c1ccccc1)c2cncc(Cl)c2
SMILES	CACTVS	3.385	COC(=O)CCC(=O)N(c1ccccc1)c2cncc(Cl)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COC(=O)CCC(=O)N(c1ccccc1)c2cc(cnc2)Cl
SMILES	OpenEye OEToolkits	2.0.7	COC(=O)CCC(=O)N(c1ccccc1)c2cc(cnc2)Cl

249697

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