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BioLiP

PDB CCD ID: E38
Number of entries in BioLiP: 1
Chemical formula: C15 H11 Br Cl N3 O3 S2
InChI: InChI=1S/C15H11BrClN3O3S2/c16-9-2-4-11-12(6-9)20-15(19-11)24-7-13(21)8-1-3-10(17)14(5-8)25(18,22)23/h1-6H,7H2,(H,19,20)(H2,18,22,23)
InChIKey: ABLVCEKUEJSYQL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370N[S](=O)(=O)c1cc(ccc1Cl)C(=O)CSc2[nH]c3ccc(Br)cc3n2
ACDLabs 12.01O=S(=O)(N)c1c(Cl)ccc(c1)C(=O)CSc3nc2cc(Br)ccc2n3
OpenEye OEToolkits 1.7.0c1cc(c(cc1C(=O)CSc2[nH]c3ccc(cc3n2)Br)S(=O)(=O)N)Cl
Name:5-{[(5-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl}-2-chlorobenzenesulfonamide
ChEMBL: CHEMBL1271638
ZINC: ZINC000064512395
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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