BioLiP

PDB

BioLiP

PDB CCD ID:

5WA

Number of entries in BioLiP:

Chemical formula:

C17 H20 N4 O4

InChI:

InChI=1S/C17H20N4O4/c1-9-11(16(18)21-17(19)20-9)5-6-12(22)10-7-13(23-2)15(25-4)14(8-10)24-3/h7-8,12,22H,1-4H3,(H4,18,19,20,21)/t12-/m0/s1

InChIKey:

MRGVCWULZNEIIL-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	Cc1c(c(nc(n1)N)N)C#C[C@@H](c2cc(c(c(c2)OC)OC)OC)O
ACDLabs 11.02	C(#CC(O)c1cc(OC)c(OC)c(OC)c1)c2c(nc(nc2C)N)N
OpenEye OEToolkits 1.7.0	Cc1c(c(nc(n1)N)N)C#CC(c2cc(c(c(c2)OC)OC)OC)O
CACTVS 3.352	COc1cc(cc(OC)c1OC)[CH](O)C#Cc2c(C)nc(N)nc2N
CACTVS 3.352	COc1cc(cc(OC)c1OC)[C@@H](O)C#Cc2c(C)nc(N)nc2N

Name:

(1R)-3-(2,4-diamino-6-methylpyrimidin-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-yn-1-ol;
(R)-2,4-diamino-5-(3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-1-ynyl)-6-methylpyrimidine

ChEMBL:

CHEMBL575626

ZINC:

ZINC000014968154

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).