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Summary Geometry Related PDB entries

A1APO

Summary

Name:	(1S,2S)-N-[(6P)-8-amino-6-(4-methylpyridin-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
Formula:	C20 H17 N5 O
Formal charge:	0
Formula weight:	343.382 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1S,2S)-N-[(6P)-8-amino-6-(4-methylpyridin-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
OpenEye OEToolkits	2.0.7	(1~{S},2~{S})-~{N}-[8-azanyl-6-(4-methylpyridin-3-yl)isoquinolin-3-yl]-2-cyano-cyclopropane-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#CC1CC1C(=O)Nc1cc2cc(cc(N)c2cn1)c1cnccc1C
InChI	InChI	1.06	InChI=1S/C20H17N5O/c1-11-2-3-23-9-16(11)12-4-13-7-19(24-10-17(13)18(22)6-12)25-20(26)15-5-14(15)8-21/h2-4,6-7,9-10,14-15H,5,22H2,1H3,(H,24,25,26)/t14-,15+/m1/s1
InChIKey	InChI	1.06	DKSAUTCUJKILFS-CABCVRRESA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccncc1c2cc(N)c3cnc(NC(=O)[C@H]4C[C@@H]4C#N)cc3c2
SMILES	CACTVS	3.385	Cc1ccncc1c2cc(N)c3cnc(NC(=O)[CH]4C[CH]4C#N)cc3c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccncc1c2cc3cc(ncc3c(c2)N)NC(=O)[C@H]4C[C@@H]4C#N
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccncc1c2cc3cc(ncc3c(c2)N)NC(=O)C4CC4C#N

251801

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