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BioLiP

PDB CCD ID: A74
Number of entries in BioLiP: 6
Chemical formula: C20 H15 Cl2 N3 O5 S
InChI: InChI=1S/C20H15Cl2N3O5S/c1-28-13-8-14(11-3-6-18(29-2)23-10-11)19-16(9-13)24-20(30-19)25-31(26,27)17-7-12(21)4-5-15(17)22/h3-10H,1-2H3,(H,24,25)
InChIKey: KOKQLKWXOFRTHE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1ccc(cn1)c2cc(cc3c2oc(n3)NS(=O)(=O)c4cc(ccc4Cl)Cl)OC
ACDLabs 10.04Clc1cc(c(Cl)cc1)S(=O)(=O)Nc2nc3cc(OC)cc(c3o2)c4ccc(OC)nc4
CACTVS 3.341COc1cc2nc(N[S](=O)(=O)c3cc(Cl)ccc3Cl)oc2c(c1)c4ccc(OC)nc4
Name:2,5-DICHLORO-N-[5-METHOXY-7-(6-METHOXYPYRIDIN-3-YL)-1,3-BENZOXAZOL-2-YL]BENZENESULFONAMIDE
ChEMBL: CHEMBL1230742
DrugBank: DB07321
ZINC: ZINC000038233025
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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