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Summary Geometry PCM/PTM Related PDB entries

A1I71

Summary

Name:	5-(1-methyl-1H-pyrazol-4-yl)-N-(3-nitropyridin-2-yl)isoquinolin-3-amine
Formula:	C18 H14 N6 O2
Formal charge:	0
Formula weight:	346.343 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	5-(1-methyl-1H-pyrazol-4-yl)-N-(3-nitropyridin-2-yl)isoquinolin-3-amine
OpenEye OEToolkits	3.1.0.0	5-(1-methylpyrazol-4-yl)-~{N}-(3-nitropyridin-2-yl)isoquinolin-3-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cn1cc(cn1)c1cccc2cnc(Nc3ncccc3[N+]([O-])=O)cc12
InChI	InChI	1.06	InChI=1S/C18H14N6O2/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,19,20,22)
InChIKey	InChI	1.06	RDCJNIDZEAFECE-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	3.1.0.0	Cn1cc(cn1)c2cccc3c2cc(nc3)Nc4c(cccn4)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	3.1.0.0	Cn1cc(cn1)c2cccc3c2cc(nc3)Nc4c(cccn4)[N+](=O)[O-]

254917

PDB entries from 2026-06-10

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