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BioLiP

PDB CCD ID: 184
Number of entries in BioLiP: 1
Chemical formula: C26 H28 O3
InChI: InChI=1S/C26H28O3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15,23,27H,11-12H2,1-4H3,(H,28,29)/t23-/m0/s1
InChIKey: AYAJZQYENGWICE-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC1(C)CCC(C)(C)c2cc(ccc12)[C@@H](O)c3ccc4cc(ccc4c3)C(O)=O
ACDLabs 10.04O=C(O)c2ccc1cc(ccc1c2)C(O)c3ccc4c(c3)C(CCC4(C)C)(C)C
OpenEye OEToolkits 1.5.0CC1(CCC(c2c1ccc(c2)C(c3ccc4cc(ccc4c3)C(=O)O)O)(C)C)C
OpenEye OEToolkits 1.5.0CC1(CCC(c2c1ccc(c2)[C@H](c3ccc4cc(ccc4c3)C(=O)O)O)(C)C)C
CACTVS 3.341CC1(C)CCC(C)(C)c2cc(ccc12)[CH](O)c3ccc4cc(ccc4c3)C(O)=O
Name:6-[HYDROXY-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTALEN-2-YL)-METHYL]-NAPHTALENE-2-CARBOXYLIC ACID;
BMS184394
ChEMBL: CHEMBL81273
DrugBank: DB03466
ZINC: ZINC000005963581
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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