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BioLiP

PDB CCD ID: C85
Number of entries in BioLiP: 2
Chemical formula: C14 H11 N3 O4 S2
InChI: InChI=1S/C14H11N3O4S2/c15-14-17-13(18)12(22-14)7-9-3-6-11(21-9)8-1-4-10(5-2-8)23(16,19)20/h1-7H,(H2,15,17,18)(H2,16,19,20)/b12-7-
InChIKey: BKUMVXIXUVYKDQ-GHXNOFRVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341N[S](=O)(=O)c1ccc(cc1)c2oc(cc2)\C=C3/SC(=N)NC3=O
OpenEye OEToolkits 1.5.0[H]N=C1NC(=O)C(=Cc2ccc(o2)c3ccc(cc3)S(=O)(=O)N)S1
CACTVS 3.341N[S](=O)(=O)c1ccc(cc1)c2oc(cc2)C=C3SC(=N)NC3=O
ACDLabs 10.04O=C1C(\SC(=[N@H])N1)=C\c3oc(c2ccc(cc2)S(=O)(=O)N)cc3
OpenEye OEToolkits 1.5.0[H]/N=C/1\NC(=O)C(=Cc2ccc(o2)c3ccc(cc3)S(=O)(=O)N)S1
Name:4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZENESULFONAMIDE
ChEMBL: CHEMBL233149
DrugBank: DB07534
ZINC: ZINC000004976875

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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