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Summary Geometry Related PDB entries

Y5T

Summary

Name:	2-chloro-N-(2-methylpyridin-4-yl)-5-nitrobenzamide
Formula:	C13 H10 Cl N3 O3
Formal charge:	0
Formula weight:	291.69 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-chloro-N-(2-methylpyridin-4-yl)-5-nitrobenzamide
OpenEye OEToolkits	2.0.7	2-chloranyl-~{N}-(2-methylpyridin-4-yl)-5-nitro-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1cc(NC(=O)c2cc(ccc2Cl)[N+]([O-])=O)ccn1
InChI	InChI	1.06	InChI=1S/C13H10ClN3O3/c1-8-6-9(4-5-15-8)16-13(18)11-7-10(17(19)20)2-3-12(11)14/h2-7H,1H3,(H,15,16,18)
InChIKey	InChI	1.06	SQONBECQQLGCLE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(NC(=O)c2cc(ccc2Cl)[N+]([O-])=O)ccn1
SMILES	CACTVS	3.385	Cc1cc(NC(=O)c2cc(ccc2Cl)[N+]([O-])=O)ccn1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(ccn1)NC(=O)c2cc(ccc2Cl)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(ccn1)NC(=O)c2cc(ccc2Cl)[N+](=O)[O-]

219869

PDB entries from 2024-05-15

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