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BioLiP

PDB CCD ID: 1CN
Number of entries in BioLiP: 2
Chemical formula: C8 H7 Cl F N5 O4 S3
InChI: InChI=1S/C8H7ClFN5O4S3/c9-4-1-3(2-5(10)6(4)11)22(18,19)15-7-13-14-8(20-7)21(12,16)17/h1-2H,11H2,(H,13,15)(H2,12,16,17)
InChIKey: HOLJYLOVIHBQHO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=S(=O)(c1nnc(s1)NS(=O)(=O)c2cc(F)c(N)c(Cl)c2)N
OpenEye OEToolkits 1.5.0c1c(cc(c(c1F)N)Cl)S(=O)(=O)Nc2nnc(s2)S(=O)(=O)N
CACTVS 3.341Nc1c(F)cc(cc1Cl)[S](=O)(=O)Nc2sc(nn2)[S](N)(=O)=O
Name:5-{[(4-AMINO-3-CHLORO-5-FLUOROPHENYL)SULFONYL]AMINO}-1,3,4-THIADIAZOLE-2-SULFONAMIDE
ChEMBL: CHEMBL71611
DrugBank: DB06891
ZINC: ZINC000013520197
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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