BioLiP

PDB

BioLiP

PDB CCD ID:

U75

Number of entries in BioLiP:

Chemical formula:

C23 H22 N4 O3

InChI:

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

InChIKey:

VLQRVOAJCWFFQG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3ccc(cc3)C(O)=O
OpenEye OEToolkits 2.0.4	CCc1c(c(nc(n1)N)N)C#CCc2cc(cc(c2)OC)c3ccc(cc3)C(=O)O

Name:

4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-5-methoxy-phenyl]benzoic acid;
3'-(3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-yn-1-yl)-5'-methoxy-[1,1'-biphenyl]-4-carboxylic acid;
UCP1175

ChEMBL:

CHEMBL3828771

ZINC:

ZINC000584905714

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).