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BioLiP

PDB CCD ID: E36
Number of entries in BioLiP: 1
Chemical formula: C17 H14 Cl N3 O5 S2
InChI: InChI=1S/C17H14ClN3O5S2/c18-10-2-1-9(5-16(10)28(19,23)24)13(22)8-27-17-20-11-6-14-15(7-12(11)21-17)26-4-3-25-14/h1-2,5-7H,3-4,8H2,(H,20,21)(H2,19,23,24)
InChIKey: CPDWGRXCTGPNOE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(c(cc1C(=O)CSc2[nH]c3cc4c(cc3n2)OCCO4)S(=O)(=O)N)Cl
ACDLabs 12.01O=S(=O)(N)c1c(Cl)ccc(c1)C(=O)CSc2nc4c(n2)cc3OCCOc3c4
CACTVS 3.370N[S](=O)(=O)c1cc(ccc1Cl)C(=O)CSc2[nH]c3cc4OCCOc4cc3n2
Name:2-chloro-5-[(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylsulfanyl)acetyl]benzenesulfonamide
ChEMBL: CHEMBL1232443
ZINC: ZINC000058650314
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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