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BioLiP

PDB CCD ID: MFM
Number of entries in BioLiP: 2
Chemical formula: C17 H12 Cl N O4 S2
InChI: InChI=1S/C17H12ClNO4S2/c18-11-3-1-10(2-4-11)13-6-5-12(23-13)9-14-16(22)19(17(24)25-14)8-7-15(20)21/h1-6,9H,7-8H2,(H,20,21)/b14-9+
InChIKey: YZLFZFALAZYTCI-NTEUORMPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OC(=O)CCN1C(=S)SC(=C/c2oc(cc2)c3ccc(Cl)cc3)/C1=O
OpenEye OEToolkits 1.7.2c1cc(ccc1c2ccc(o2)/C=C/3\C(=O)N(C(=S)S3)CCC(=O)O)Cl
OpenEye OEToolkits 1.7.2c1cc(ccc1c2ccc(o2)C=C3C(=O)N(C(=S)S3)CCC(=O)O)Cl
CACTVS 3.370OC(=O)CCN1C(=S)SC(=Cc2oc(cc2)c3ccc(Cl)cc3)C1=O
ACDLabs 12.01S=C1S/C(C(=O)N1CCC(=O)O)=C/c3oc(c2ccc(Cl)cc2)cc3
Name:(E)-3-(5((5-(4-CHLOROPHENYL)FURAN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)PROPANOIC ACID
ChEMBL: CHEMBL593602
DrugBank: DB08177
ZINC: ZINC000002240008
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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