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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

BioLiP

PDB CCD ID: ISA
Number of entries in BioLiP: 3
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:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C[C@@H](C(=O)O)S)I
CACTVS 3.341OC(=O)[C@@H](S)Cc1ccc(I)cc1
ACDLabs 10.04Ic1ccc(cc1)CC(S)C(=O)O
OpenEye OEToolkits 1.5.0c1cc(ccc1CC(C(=O)O)S)I
CACTVS 3.341OC(=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, Peter L 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).
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