BioLiP

PDB

BioLiP

PDB CCD ID:

A1APO

Number of entries in BioLiP:

Chemical formula:

C20 H17 N5 O

InChI:

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:

DKSAUTCUJKILFS-CABCVRRESA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccncc1c2cc(N)c3cnc(NC(=O)[CH]4C[CH]4C#N)cc3c2
CACTVS 3.385	Cc1ccncc1c2cc(N)c3cnc(NC(=O)[C@H]4C[C@@H]4C#N)cc3c2
OpenEye OEToolkits 2.0.7	Cc1ccncc1c2cc3cc(ncc3c(c2)N)NC(=O)C4CC4C#N
ACDLabs 12.01	N#CC1CC1C(=O)Nc1cc2cc(cc(N)c2cn1)c1cnccc1C
OpenEye OEToolkits 2.0.7	Cc1ccncc1c2cc3cc(ncc3c(c2)N)NC(=O)[C@H]4C[C@@H]4C#N

Name:

(1S,2S)-N-[(6P)-8-amino-6-(4-methylpyridin-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).