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Summary Geometry Related PDB entries

A1ASI

Summary

Name:	2-chloro-N-[(3P)-3-(5-chloro-2-methyl-2H-indazol-7-yl)phenyl]-N-(5-chloropyridin-3-yl)acetamide
Formula:	C21 H15 Cl3 N4 O
Formal charge:	0
Formula weight:	445.729 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-chloro-N-[(3P)-3-(5-chloro-2-methyl-2H-indazol-7-yl)phenyl]-N-(5-chloropyridin-3-yl)acetamide
OpenEye OEToolkits	2.0.7	2-chloranyl-~{N}-[3-(5-chloranyl-2-methyl-indazol-7-yl)phenyl]-~{N}-(5-chloranylpyridin-3-yl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(cnc1)N(C(=O)CCl)c1cccc(c1)c1cc(Cl)cc2cn(C)nc12
InChI	InChI	1.06	InChI=1S/C21H15Cl3N4O/c1-27-12-14-5-15(23)8-19(21(14)26-27)13-3-2-4-17(6-13)28(20(29)9-22)18-7-16(24)10-25-11-18/h2-8,10-12H,9H2,1H3
InChIKey	InChI	1.06	KMKZQJGRAWPDKO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc2cc(Cl)cc(c3cccc(c3)N(C(=O)CCl)c4cncc(Cl)c4)c2n1
SMILES	CACTVS	3.385	Cn1cc2cc(Cl)cc(c3cccc(c3)N(C(=O)CCl)c4cncc(Cl)c4)c2n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1cc2cc(cc(c2n1)c3cccc(c3)N(c4cc(cnc4)Cl)C(=O)CCl)Cl
SMILES	OpenEye OEToolkits	2.0.7	Cn1cc2cc(cc(c2n1)c3cccc(c3)N(c4cc(cnc4)Cl)C(=O)CCl)Cl

239492

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