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BioLiP

PDB CCD ID: DF6
Number of entries in BioLiP: 1
Chemical formula: C26 H23 N3 O4 S
InChI: InChI=1S/C26H23N3O4S/c1-31-23-15-20-21(16-24(23)32-2)27-13-12-22(20)33-19-10-8-18(9-11-19)28-26(34)29-25(30)14-17-6-4-3-5-7-17/h3-13,15-16H,14H2,1-2H3,(H2,28,29,30,34)
InChIKey: BRXZUOJFGVQTAB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cc2c(ccnc2cc1OC)Oc3ccc(cc3)NC(=S)NC(=O)Cc4ccccc4
CACTVS 3.370COc1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3)c2cc1OC
ACDLabs 12.01O=C(NC(=S)Nc3ccc(Oc1c2cc(OC)c(OC)cc2ncc1)cc3)Cc4ccccc4
Name:N-({4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}carbamothioyl)-2-phenylacetamide
ChEMBL: CHEMBL205372
ZINC: ZINC000013684365
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)(download the PDF file).
  • 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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