BioLiP

PDB

BioLiP

PDB CCD ID:

OYB

Number of entries in BioLiP:

Chemical formula:

C17 H21 N7 O

InChI:

InChI=1S/C17H21N7O/c1-25-14-8-6-13(7-9-14)24-16-15(22-23-24)10-19-17(21-16)20-12-4-2-11(18)3-5-12/h6-12H,2-5,18H2,1H3,(H,19,20,21)/t11-,12-

InChIKey:

OYCSZJFCBXZCDD-HAQNSBGRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(cc1)n2nnc3cnc(N[CH]4CC[CH](N)CC4)nc23
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)n2c3c(cnc(n3)NC4CCC(CC4)N)nn2
CACTVS 3.385	COc1ccc(cc1)n2nnc3cnc(N[C@H]4CC[C@H](N)CC4)nc23

Name:

~{N}4-[3-(4-methoxyphenyl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine

ChEMBL:

CHEMBL4759319

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).