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BioLiP

PDB CCD ID: KC5
Number of entries in BioLiP: 1
Chemical formula: C20 H15 Cl2 N O4
InChI: InChI=1S/C20H15Cl2NO4/c1-26-11-4-2-10(3-5-11)23-9-13-15(24)7-6-12-17-16(27-20(12)13)8-14(21)19(25)18(17)22/h2-5,8-9,23,25H,6-7H2,1H3/b13-9+
InChIKey: GOSOFAONCKLXHN-UKTHLTGXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(NC=C2C(=O)CCc3c2oc4cc(Cl)c(O)c(Cl)c34)cc1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)N/C=C\2/c3c(c4c(o3)cc(c(c4Cl)O)Cl)CCC2=O
OpenEye OEToolkits 2.0.7COc1ccc(cc1)NC=C2c3c(c4c(o3)cc(c(c4Cl)O)Cl)CCC2=O
CACTVS 3.385COc1ccc(N\C=C2/C(=O)CCc3c2oc4cc(Cl)c(O)c(Cl)c34)cc1
Name:(4~{Z})-7,9-bis(chloranyl)-4-[[(4-methoxyphenyl)amino]methylidene]-8-oxidanyl-1,2-dihydrodibenzofuran-3-one
ChEMBL: CHEMBL1970784
ZINC: ZINC000005487838
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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