BioLiP

PDB

BioLiP

PDB CCD ID:

11F

Number of entries in BioLiP:

Chemical formula:

C22 H22 N4 O

InChI:

InChI=1S/C22H22N4O/c1-14(9-11-18-15(2)25-22(24)26-21(18)23)17-10-12-19(20(13-17)27-3)16-7-5-4-6-8-16/h4-8,10,12-14H,1-3H3,(H4,23,24,25,26)/t14-/m1/s1

InChIKey:

YYCPXVRHQUEVAW-CQSZACIVSA-N

SMILES:

Software	SMILES
CACTVS 3.341	COc1cc(ccc1c2ccccc2)[CH](C)C#Cc3c(C)nc(N)nc3N
OpenEye OEToolkits 1.5.0	Cc1c(c(nc(n1)N)N)C#CC(C)c2ccc(c(c2)OC)c3ccccc3
OpenEye OEToolkits 1.5.0	Cc1c(c(nc(n1)N)N)C#C[C@@H](C)c2ccc(c(c2)OC)c3ccccc3
CACTVS 3.341	COc1cc(ccc1c2ccccc2)[C@H](C)C#Cc3c(C)nc(N)nc3N
ACDLabs 10.04	C(#CC(c2ccc(c1ccccc1)c(OC)c2)C)c3c(nc(nc3C)N)N

Name:

5-[(3S)-3-(2-methoxybiphenyl-4-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine;
2,4-Diamino-5-[3S-(3-methoxy-4-phenylphenyl)but-1-ynyl]-6-methylpyrimidine

ChEMBL:

CHEMBL573306

DrugBank:

DB06847

ZINC:

ZINC000034633889

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).