BioLiP

PDB

BioLiP

PDB CCD ID:

18G

Number of entries in BioLiP:

Chemical formula:

C23 H24 N4 O2

InChI:

InChI=1S/C23H24N4O2/c1-14(10-11-17-15(2)26-23(25)27-22(17)24)18-12-21(29-4)19(13-20(18)28-3)16-8-6-5-7-9-16/h5-9,12-14H,1-4H3,(H4,24,25,26,27)/t14-/m0/s1

InChIKey:

TWSMBNBBXDQFQK-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1c(c(nc(n1)N)N)C#CC(C)c2cc(c(cc2OC)c3ccccc3)OC
CACTVS 3.370	COc1cc(c(OC)cc1[CH](C)C#Cc2c(C)nc(N)nc2N)c3ccccc3
OpenEye OEToolkits 1.7.6	Cc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(c(cc2OC)c3ccccc3)OC
ACDLabs 12.01	C(#CC(c2cc(OC)c(c1ccccc1)cc2OC)C)c3c(nc(nc3C)N)N
CACTVS 3.370	COc1cc(c(OC)cc1[C@@H](C)C#Cc2c(C)nc(N)nc2N)c3ccccc3

Name:

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

ZINC:

ZINC000064526313

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).