BioLiP

PDB

BioLiP

PDB CCD ID:

5WB

Number of entries in BioLiP:

Chemical formula:

C18 H22 N4 O4

InChI:

InChI=1S/C18H22N4O4/c1-10-12(17(19)22-18(20)21-10)6-7-13(23-2)11-8-14(24-3)16(26-5)15(9-11)25-4/h8-9,13H,1-5H3,(H4,19,20,21,22)/t13-/m1/s1

InChIKey:

WGUCJULKGMTPOP-CYBMUJFWSA-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)OC
CACTVS 3.352	CO[CH](C#Cc1c(C)nc(N)nc1N)c2cc(OC)c(OC)c(OC)c2
CACTVS 3.352	CO[C@H](C#Cc1c(C)nc(N)nc1N)c2cc(OC)c(OC)c(OC)c2
OpenEye OEToolkits 1.7.0	Cc1c(c(nc(n1)N)N)C#CC(c2cc(c(c(c2)OC)OC)OC)OC
ACDLabs 11.02	C(#CC(OC)c1cc(OC)c(OC)c(OC)c1)c2c(nc(nc2C)N)N

Name:

5-[(3S)-3-methoxy-3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine;
(S)-2,4-diamino-5-(3-methoxy-3-(3,4,5-trimethoxyphenyl)prop-1-ynyl)-6-methylpyrimidine

ChEMBL:

CHEMBL573811

ZINC:

ZINC000014968172

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).