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BioLiP

PDB CCD ID: C96
Number of entries in BioLiP: 1
Chemical formula: C15 H13 N3 O4 S2
InChI: InChI=1S/C15H13N3O4S2/c1-8(13-14(19)18-15(16)23-13)11-6-7-12(22-11)9-2-4-10(5-3-9)24(17,20)21/h2-7H,1H3,(H2,16,18,19)(H2,17,20,21)/b13-8-
InChIKey: AKFVRSQELXTCFW-JYRVWZFOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(c1oc(cc1)c2ccc(cc2)[S](N)(=O)=O)=C3SC(=N)NC3=O
OpenEye OEToolkits 1.5.0[H]/N=C/1\NC(=O)/C(=C(\C)/c2ccc(o2)c3ccc(cc3)S(=O)(=O)N)/S1
OpenEye OEToolkits 1.5.0[H]N=C1NC(=O)C(=C(C)c2ccc(o2)c3ccc(cc3)S(=O)(=O)N)S1
CACTVS 3.341CC(/c1oc(cc1)c2ccc(cc2)[S](N)(=O)=O)=C3/SC(=N)NC3=O
ACDLabs 10.04O=C1C(\SC(=[N@H])N1)=C(\c3oc(c2ccc(cc2)S(=O)(=O)N)cc3)C
Name:4-{5-[(1Z)-1-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)ETHYL]-2-FURYL}BENZENESULFONAMIDE
ChEMBL: CHEMBL231950
DrugBank: DB07540
ZINC: ZINC000014963253
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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