BioLiP

PDB

BioLiP

PDB CCD ID:

JL8

Number of entries in BioLiP:

Chemical formula:

C24 H21 Cl N2 O4 S

InChI:

InChI=1S/C24H21ClN2O4S/c1-3-18-19(15-9-10-16(28)21(25)13(15)2)20-22(26-12-27-23(20)32-18)31-17(24(29)30)11-14-7-5-4-6-8-14/h4-10,12,17,28H,3,11H2,1-2H3,(H,29,30)/t17-/m1/s1

InChIKey:

RVYMEZGWKUJBHP-QGZVFWFLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCc1c(c2c(ncnc2s1)OC(Cc3ccccc3)C(=O)O)c4ccc(c(c4C)Cl)O
CACTVS 3.385	CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(O)=O)c2c1c4ccc(O)c(Cl)c4C
CACTVS 3.385	CCc1sc2ncnc(O[CH](Cc3ccccc3)C(O)=O)c2c1c4ccc(O)c(Cl)c4C
OpenEye OEToolkits 2.0.7	CCc1c(c2c(ncnc2s1)O[C@H](Cc3ccccc3)C(=O)O)c4ccc(c(c4C)Cl)O

Name:

(2~{R})-2-[5-(3-chloranyl-2-methyl-4-oxidanyl-phenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid

ChEMBL:

CHEMBL4515048

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).