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BioLiP

PDB CCD ID: NCZ
Number of entries in BioLiP: 1
Chemical formula: C18 H18 O6
InChI: InChI=1S/C18H18O6/c1-9-7-10(23-2)8-12-11(9)3-4-13(19)16(12)18(22)24-17-14(20)5-6-15(17)21/h3-8,14-15,17,19-21H,1-2H3/t14-,15+,17+
InChIKey: XILHLKXLRFUQFI-QLPKVWCKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1cc(C)c2ccc(O)c(C(=O)O[C@H]3[C@H](O)C=C[C@@H]3O)c2c1
OpenEye OEToolkits 1.5.0Cc1cc(cc2c1ccc(c2C(=O)OC3[C@H](C=C[C@H]3O)O)O)OC
ACDLabs 10.04O=C(OC1C(O)C=CC1O)c3c2cc(OC)cc(c2ccc3O)C
OpenEye OEToolkits 1.5.0Cc1cc(cc2c1ccc(c2C(=O)OC3C(C=CC3O)O)O)OC
CACTVS 3.341COc1cc(C)c2ccc(O)c(C(=O)O[CH]3[CH](O)C=C[CH]3O)c2c1
Name:2-HYDROXY-7-METHOXY-5-METHYL-NAPHTHALENE-1-CARBOXYLIC ACID MESO-2,5-DIHYDROXY-CYCLOPENT-3-ENYL ESTER
ChEMBL: CHEMBL291386
DrugBank: DB08261
ZINC: ZINC000100036551
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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