BioLiP

PDB

BioLiP

PDB CCD ID:

7S1

Number of entries in BioLiP:

Chemical formula:

C19 H17 N5

InChI:

InChI=1S/C19H17N5/c1-14(15-7-3-2-4-8-15)23-19(22-13-20)24-18-11-5-10-17-16(18)9-6-12-21-17/h2-12,14H,1H3,(H2,22,23,24)/t14-/m1/s1

InChIKey:

PQYCRDPLPKGSME-CQSZACIVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(c1ccccc1)NC(=Nc2cccc3c2cccn3)NC#N
CACTVS 3.385	C[CH](NC(NC#N)=Nc1cccc2ncccc12)c3ccccc3
ACDLabs 12.01	C(\NC#N)(NC(C)c1ccccc1)=N\c3c2cccnc2ccc3
OpenEye OEToolkits 2.0.6	C[C@H](c1ccccc1)N/C(=N/c2cccc3c2cccn3)/NC#N
CACTVS 3.385	C[C@@H](NC(NC#N)=Nc1cccc2ncccc12)c3ccccc3

Name:

N-cyano-N'-[(1R)-1-phenylethyl]-N''-quinolin-5-ylguanidine;
antagonist A804598

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).