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Summary Geometry Related PDB entries

A1I71

Summary

Name:	~{N}-(3-nitropyridin-2-yl)isoquinolin-3-amine
Formula:	C18 H15 N6 O2
Formal charge:	1
Formula weight:	347.351 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	[2-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]pyridin-3-yl]-oxidanyl-oxidanylidene-azanium

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H15N6O2/c1-23-11-13(10-21-23)14-5-2-4-12-9-20-17(8-15(12)14)22-18-16(24(25)26)6-3-7-19-18/h2-11H,1H3,(H,25,26)(H,19,20,22)/q+1
InChIKey	InChI	1.06	FLMRXTCBMHGQAU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(cn1)c2cccc3cnc(Nc4ncccc4[N+](O)=O)cc23
SMILES	CACTVS	3.385	Cn1cc(cn1)c2cccc3cnc(Nc4ncccc4[N+](O)=O)cc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1cc(cn1)c2cccc3c2cc(nc3)Nc4c(cccn4)[N+](=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cn1cc(cn1)c2cccc3c2cc(nc3)Nc4c(cccn4)[N+](=O)O

250835

PDB entries from 2026-03-18

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