BioLiP

PDB

BioLiP

PDB CCD ID:

NCZ

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.341	COc1cc(C)c2ccc(O)c(C(=O)O[C@H]3[C@H](O)C=C[C@@H]3O)c2c1
OpenEye OEToolkits 1.5.0	Cc1cc(cc2c1ccc(c2C(=O)OC3[C@H](C=C[C@H]3O)O)O)OC
ACDLabs 10.04	O=C(OC1C(O)C=CC1O)c3c2cc(OC)cc(c2ccc3O)C
OpenEye OEToolkits 1.5.0	Cc1cc(cc2c1ccc(c2C(=O)OC3C(C=CC3O)O)O)OC
CACTVS 3.341	COc1cc(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, Lydia 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).