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BioLiP

PDB CCD ID: ISF
Number of entries in BioLiP: 2
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:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(c1ccc(cc1)C(=O)c2ccc(s2)I)C(=O)O
CACTVS 3.341C[CH](C(O)=O)c1ccc(cc1)C(=O)c2sc(I)cc2
CACTVS 3.341C[C@H](C(O)=O)c1ccc(cc1)C(=O)c2sc(I)cc2
OpenEye OEToolkits 1.5.0C[C@@H](c1ccc(cc1)C(=O)c2ccc(s2)I)C(=O)O
ACDLabs 10.04O=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, 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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