BioLiP

PDB

BioLiP

PDB CCD ID:

M5A

Number of entries in BioLiP:

Chemical formula:

C14 H12 O3 S

InChI:

InChI=1S/C14H12O3S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2-9H,1H3,(H,16,17)/t9-/m0/s1

InChIKey:

MDKGKXOCJGEUJW-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H](C(O)=O)c1ccc(cc1)C(=O)c2sccc2
OpenEye OEToolkits 2.0.7	CC(c1ccc(cc1)C(=O)c2cccs2)C(=O)O
ACDLabs 12.01	O=C(c1ccc(cc1)C(C)C(O)=O)c2cccs2
OpenEye OEToolkits 2.0.7	C[C@@H](c1ccc(cc1)C(=O)c2cccs2)C(=O)O
CACTVS 3.385	C[CH](C(O)=O)c1ccc(cc1)C(=O)c2sccc2

Name:

(2S)-2-[4-(thiophene-2-carbonyl)phenyl]propanoic acid;
(S)-Suprofen

ChEMBL:

CHEMBL253766

ZINC:

ZINC000000057503

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).