BioLiP

PDB

BioLiP

PDB CCD ID:

A1I6L

Number of entries in BioLiP:

Chemical formula:

C21 H24 N4 O4

InChI:

InChI=1S/C21H24N4O4/c1-26-15-7-5-13(6-8-15)16-11-17(25-21(24-16)22-12-23-25)14-9-18(27-2)20(29-4)19(10-14)28-3/h5-10,12,16-17H,11H2,1-4H3,(H,22,23,24)/t16-,17-/m0/s1

InChIKey:

VXTFGJLFBGYAAG-IRXDYDNUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)C2CC(n3c(ncn3)N2)c4cc(c(c(c4)OC)OC)OC
CACTVS 3.385	COc1ccc(cc1)[C@@H]2C[C@H](n3ncnc3N2)c4cc(OC)c(OC)c(OC)c4
CACTVS 3.385	COc1ccc(cc1)[CH]2C[CH](n3ncnc3N2)c4cc(OC)c(OC)c(OC)c4
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)[C@@H]2C[C@H](n3c(ncn3)N2)c4cc(c(c(c4)OC)OC)OC

Name:

(5~{S},7~{S})-5-(4-methoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine;
(S)-5-(4-methoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

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).