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BioLiP

PDB CCD ID: C94
Number of entries in BioLiP: 2
Chemical formula: C15 H10 F3 N3 O4 S2
InChI: InChI=1S/C15H10F3N3O4S2/c16-15(17,18)9-5-7(1-4-12(9)27(20,23)24)10-3-2-8(25-10)6-11-13(22)21-14(19)26-11/h1-6H,(H2,19,21,22)(H2,20,23,24)/b11-6-
InChIKey: RGVVHQNJKUNSFQ-WDZFZDKYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C1C(\SC(=[N@H])N1)=C\c3oc(c2ccc(c(c2)C(F)(F)F)S(=O)(=O)N)cc3
CACTVS 3.341N[S](=O)(=O)c1ccc(cc1C(F)(F)F)c2oc(cc2)C=C3SC(=N)NC3=O
OpenEye OEToolkits 1.5.0[H]N=C1NC(=O)C(=Cc2ccc(o2)c3ccc(c(c3)C(F)(F)F)S(=O)(=O)N)S1
OpenEye OEToolkits 1.5.0[H]/N=C/1\NC(=O)/C(=C/c2ccc(o2)c3ccc(c(c3)C(F)(F)F)S(=O)(=O)N)/S1
CACTVS 3.341N[S](=O)(=O)c1ccc(cc1C(F)(F)F)c2oc(cc2)\C=C3/SC(=N)NC3=O
Name:4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}-2-(TRIFLUOROMETHYL)BENZENESULFONAMIDE
ChEMBL: CHEMBL233970
DrugBank: DB07538
ZINC: ZINC000014963245
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)(download the PDF file).
  • 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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