BioLiP

PDB

BioLiP

PDB CCD ID:

14Q

Number of entries in BioLiP:

Chemical formula:

C23 H22 N4 O3

InChI:

InChI=1S/C23H22N4O3/c1-3-19-18(22(24)27-23(25)26-19)6-4-5-14-9-16(11-17(10-14)28-2)15-7-8-20-21(12-15)30-13-29-20/h7-12H,3,5,13H2,1-2H3,(H4,24,25,26,27)

InChIKey:

DEWBMLVREOXAJX-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O1c2ccc(cc2OC1)c3cc(cc(OC)c3)CC#Cc4c(nc(nc4N)N)CC
CACTVS 3.370	CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3ccc4OCOc4c3
OpenEye OEToolkits 1.7.6	CCc1c(c(nc(n1)N)N)C#CCc2cc(cc(c2)OC)c3ccc4c(c3)OCO4

Name:

5-{3-[3-(1,3-benzodioxol-5-yl)-5-methoxyphenyl]prop-1-yn-1-yl}-6-ethylpyrimidine-2,4-diamine

ZINC:

ZINC000095921193

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).