BioLiP

PDB

BioLiP

PDB CCD ID:

ISF

Number of entries in BioLiP:

Chemical formula:

C14 H11 I O3 S

InChI:

InChI=1S/C14H11IO3S/c1-8(14(17)18)9-2-4-10(5-3-9)13(16)11-6-7-12(15)19-11/h2-8H,1H3,(H,17,18)/t8-/m0/s1

InChIKey:

UIZPHGUBGPJBAR-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(c1ccc(cc1)C(=O)c2ccc(s2)I)C(=O)O
CACTVS 3.341	C[CH](C(O)=O)c1ccc(cc1)C(=O)c2sc(I)cc2
CACTVS 3.341	C[C@H](C(O)=O)c1ccc(cc1)C(=O)c2sc(I)cc2
OpenEye OEToolkits 1.5.0	C[C@@H](c1ccc(cc1)C(=O)c2ccc(s2)I)C(=O)O
ACDLabs 10.04	O=C(c1ccc(cc1)C(C(=O)O)C)c2sc(I)cc2

Name:

P-(2'-IODO-5'-THENOYL)HYDROTROPIC ACID

DrugBank:

DB03752

ZINC:

ZINC000002047443

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).