BioLiP

PDB

BioLiP

PDB CCD ID:

ISA

Number of entries in BioLiP:

Chemical formula:

C9 H9 I O2 S

InChI:

InChI=1S/C9H9IO2S/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-4,8,13H,5H2,(H,11,12)/t8-/m0/s1

InChIKey:

MXQYDIIKDPMYMF-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ccc1C[C@@H](C(=O)O)S)I
CACTVS 3.341	OC(=O)[C@@H](S)Cc1ccc(I)cc1
ACDLabs 10.04	Ic1ccc(cc1)CC(S)C(=O)O
OpenEye OEToolkits 1.5.0	c1cc(ccc1CC(C(=O)O)S)I
CACTVS 3.341	OC(=O)[CH](S)Cc1ccc(I)cc1

Name:

3-(4-IODO-PHENYL)-2-MERCAPTO-PROPIONIC ACID;
PD150606

DrugBank:

DB02570

ZINC:

ZINC000003873623

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).