BioLiP

PDB

BioLiP

PDB CCD ID:

BO5

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 1.9.2	CN1CCC=CCCCCCC(=O)Cc2c(c(cc(c2Cl)O)O)C1=O
CACTVS 3.385	CN1CC/C=C/CCCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O
OpenEye OEToolkits 1.9.2	CN1CC/C=C/CCCCCC(=O)Cc2c(c(cc(c2Cl)O)O)C1=O
ACDLabs 12.01	O=C2c1c(O)cc(O)c(Cl)c1CC(=O)CCCCCC=CCCN2C
CACTVS 3.385	CN1CCC=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, Lydia 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).