BioLiP

PDB

BioLiP

PDB CCD ID:

GYQ

Number of entries in BioLiP:

Chemical formula:

C18 H17 N7 O2

InChI:

InChI=1S/C18H17N7O2/c19-8-7-11-3-5-12(6-4-11)25-15-14(23-18(25)27)10-21-17(24-15)22-13-2-1-9-20-16(13)26/h1-2,9-12H,3-7H2,(H,23,27)/b22-13+/t11-,12-

InChIKey:

JCBSNZZSUFHWSE-UGHOIBRWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1Nc2cnc(N=C3C=CC=NC3=O)nc2N1[C@@H]4CC[C@H](CC4)CC#N
OpenEye OEToolkits 2.0.6	c1c2c(nc(n1)/N=C/3\C=CC=NC3=O)N(C(=O)N2)C4CCC(CC4)CC#N
CACTVS 3.385	O=C1Nc2cnc(N=C3C=CC=NC3=O)nc2N1[CH]4CC[CH](CC4)CC#N
OpenEye OEToolkits 2.0.6	c1c2c(nc(n1)N=C3C=CC=NC3=O)N(C(=O)N2)C4CCC(CC4)CC#N

Name:

2-[4-[8-oxidanylidene-2-[(~{E})-(2-oxidanylidenepyridin-3-ylidene)amino]-7~{H}-purin-9-yl]cyclohexyl]ethanenitrile

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).