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BioLiP

PDB CCD ID: BO5
Number of entries in BioLiP: 1
Chemical formula: C19 H24 Cl N O4
InChI: InChI=1S/C19H24ClNO4/c1-21-10-8-6-4-2-3-5-7-9-13(22)11-14-17(19(21)25)15(23)12-16(24)18(14)20/h4,6,12,23-24H,2-3,5,7-11H2,1H3/b6-4+
InChIKey: WWDYZJACOLMKDH-GQCTYLIASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN1CCC=CCCCCCC(=O)Cc2c(c(cc(c2Cl)O)O)C1=O
CACTVS 3.385CN1CC/C=C/CCCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O
OpenEye OEToolkits 1.9.2CN1CC/C=C/CCCCCC(=O)Cc2c(c(cc(c2Cl)O)O)C1=O
ACDLabs 12.01O=C2c1c(O)cc(O)c(Cl)c1CC(=O)CCCCCC=CCCN2C
CACTVS 3.385CN1CCC=CCCCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O
Name:(9E)-19-CHLORANYL-13-METHYL-16,18-BIS(OXIDANYL)-13-AZABICYCLO[13.4.0]NONADECA-1(15),9,16,18-TETRAENE-3,14-DIONE
ZINC: ZINC000095921283
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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