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BioLiP

PDB CCD ID: NP5
Number of entries in BioLiP: 1
Chemical formula: C16 H17 Cl O5
InChI: InChI=1S/C16H17ClO5/c17-15-11-8-10(18)6-4-2-1-3-5-7-22-16(21)14(11)12(19)9-13(15)20/h1,3,9,19-20H,2,4-8H2/b3-1+
InChIKey: AQKZYZQONWDDLS-HNQUOIGGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(c2c(c(c1O)Cl)CC(=O)CCC\C=C\CCOC2=O)O
ACDLabs 10.04O=C1OCCC=CCCCC(=O)Cc2c1c(O)cc(O)c2Cl
CACTVS 3.341Oc1cc(O)c2C(=O)OCCC=CCCCC(=O)Cc2c1Cl
CACTVS 3.341Oc1cc(O)c2C(=O)OCC/C=C/CCCC(=O)Cc2c1Cl
OpenEye OEToolkits 1.5.0c1c(c2c(c(c1O)Cl)CC(=O)CCCC=CCCOC2=O)O
Name:(5E)-12-CHLORO-13,15-DIHYDROXY-4,7,8,9-TETRAHYDRO-2-BENZOXACYCLOTRIDECINE-1,10(3H,11H)-DIONE
DrugBank: DB08293
ZINC: ZINC000036966121
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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