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BioLiP Library

PDB CCD ID: 7FK
Number of entries in BioLiP: 1
Chemical formula: C20 H26 Cl N O4
InChI: InChI=1S/C20H26ClNO4/c1-22-11-9-7-5-3-2-4-6-8-10-14(23)12-15-18(20(22)26)16(24)13-17(25)19(15)21/h5,7,13,24-25H,2-4,6,8-12H2,1H3/b7-5+
InChIKey: UIQMIQCVIZUPCD-FNORWQNLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN1CCC=CCCCCCCC(=O)Cc2c(c(cc(c2Cl)O)O)C1=O
CACTVS 3.385CN1CCC=CCCCCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O
CACTVS 3.385CN1CC/C=C/CCCCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O
ACDLabs 12.01O=C2c1c(O)cc(O)c(Cl)c1CC(=O)CCCCCCC=CCCN2C
OpenEye OEToolkits 1.9.2CN1CC/C=C/CCCCCCC(=O)Cc2c(c(cc(c2Cl)O)O)C1=O
Name:15-Chloro-16,18-dihydroxy-2-methyl-3,4,7,8,9,10,11,12-octahydrobenz[c][1]azacyclohexadecine-1,13(2H,14H)-dione
ZINC: ZINC000095921284
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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