BioLiP

PDB

BioLiP

PDB CCD ID:

18H

Number of entries in BioLiP:

Chemical formula:

C22 H22 N4 O

InChI:

InChI=1S/C22H22N4O/c1-14(9-11-19-15(2)25-22(24)26-21(19)23)18-12-10-17(13-20(18)27-3)16-7-5-4-6-8-16/h4-8,10,12-14H,1-3H3,(H4,23,24,25,26)/t14-/m0/s1

InChIKey:

DATCFVVEPPDLRQ-AWEZNQCLSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C(#CC(c2ccc(c1ccccc1)cc2OC)C)c3c(nc(nc3C)N)N
OpenEye OEToolkits 1.7.6	Cc1c(c(nc(n1)N)N)C#C[C@H](C)c2ccc(cc2OC)c3ccccc3
CACTVS 3.370	COc1cc(ccc1[CH](C)C#Cc2c(C)nc(N)nc2N)c3ccccc3
OpenEye OEToolkits 1.7.6	Cc1c(c(nc(n1)N)N)C#CC(C)c2ccc(cc2OC)c3ccccc3
CACTVS 3.370	COc1cc(ccc1[C@@H](C)C#Cc2c(C)nc(N)nc2N)c3ccccc3

Name:

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

ZINC:

ZINC000064503655

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).