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BioLiP

PDB CCD ID: 67P
Number of entries in BioLiP: 2
Chemical formula: C21 H17 Cl F N3 O4 S
InChI: InChI=1S/C21H17ClFN3O4S/c22-18-12-17(10-11-19(18)23)31(29,30)24-13-14-6-8-16(9-7-14)21(28)26-25-20(27)15-4-2-1-3-5-15/h1-12,24H,13H2,(H,25,27)(H,26,28)
InChIKey: FYIBXBFDXNPBSF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1ccc(cc1)C(=O)NNC(=O)c2ccc(cc2)CNS(=O)(=O)c3ccc(c(c3)Cl)F
CACTVS 3.385Fc1ccc(cc1Cl)[S](=O)(=O)NCc2ccc(cc2)C(=O)NNC(=O)c3ccccc3
ACDLabs 12.01c1ccc(cc1)C(=O)NNC(=O)c2ccc(cc2)CNS(c3cc(c(cc3)F)Cl)(=O)=O
Name:N-({4-[2-(benzenecarbonyl)hydrazinecarbonyl]phenyl}methyl)-3-chloro-4-fluorobenzene-1-sulfonamide
ChEMBL: CHEMBL2333945
ZINC: ZINC000009441787
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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