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BioLiP

PDB CCD ID: M1S
Number of entries in BioLiP: 1
Chemical formula: C18 H21 Cl O5
InChI: InChI=1S/C18H21ClO5/c19-17-13-10-12(20)8-6-4-2-1-3-5-7-9-24-18(23)16(13)14(21)11-15(17)22/h3,5,11,21-22H,1-2,4,6-10H2/b5-3+
InChIKey: VZTAZMSAAIUZJV-HWKANZROSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(c2c(c(c1O)Cl)CC(=O)CCCCC\C=C\CCOC2=O)O
OpenEye OEToolkits 1.5.0c1c(c2c(c(c1O)Cl)CC(=O)CCCCCC=CCCOC2=O)O
CACTVS 3.341Oc1cc(O)c2C(=O)OCCC=CCCCCCC(=O)Cc2c1Cl
ACDLabs 10.04O=C1OCCC=CCCCCCC(=O)Cc2c1c(O)cc(O)c2Cl
CACTVS 3.341Oc1cc(O)c2C(=O)OCC/C=C/CCCCCC(=O)Cc2c1Cl
Name:(5E)-14-CHLORO-15,17-DIHYDROXY-4,7,8,9,10,11-HEXAHYDRO-2-BENZOXACYCLOPENTADECINE-1,12(3H,13H)-DIONE
DrugBank: DB08153
ZINC: ZINC000016052190
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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