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BioLiP

PDB CCD ID: L4V
Number of entries in BioLiP: 1
Chemical formula: C18 H22 Cl N O4
InChI: InChI=1S/C18H22ClNO4/c1-20-9-7-5-3-2-4-6-8-12(21)10-13-16(18(20)24)14(22)11-15(23)17(13)19/h2-3,11,22-23H,4-10H2,1H3/b3-2-
InChIKey: XARNDFBZFLICCU-IHWYPQMZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CCC\C=C/CCCC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O
ACDLabs 12.01O=C2c1c(O)cc(O)c(Cl)c1CC(=O)CCCC=CCCCN2C
CACTVS 3.385CN1CCCC=CCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O
OpenEye OEToolkits 1.7.6CN1CCC/C=C\CCCC(=O)Cc2c(c(cc(c2Cl)O)O)C1=O
OpenEye OEToolkits 1.7.6CN1CCCC=CCCCC(=O)Cc2c(c(cc(c2Cl)O)O)C1=O
Name:13-Chloro-14,16-dihydroxy-2-methyl-2,3,4,5,9,10-hexahydrobenz[c][1]azacyclotetradecine-1,11(8H,12H)-dione
ZINC: ZINC000095921418
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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