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BioLiP

PDB CCD ID: AOQ
Number of entries in BioLiP: 10
Chemical formula: C22 H19 Cl O3
InChI: InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,26H,5-8H2/t13-,15-
InChIKey: KUCQYCKVKVOKAY-CTYIDZIISA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1ccc(cc1)C4CCC(C=3C(=O)c2ccccc2C(=O)C=3O)CC4
OpenEye OEToolkits 1.9.2c1ccc2c(c1)C(=O)C(=C(C2=O)O)C3CCC(CC3)c4ccc(cc4)Cl
CACTVS 3.385OC1=C([C@H]2CC[C@@H](CC2)c3ccc(Cl)cc3)C(=O)c4ccccc4C1=O
CACTVS 3.385OC1=C([CH]2CC[CH](CC2)c3ccc(Cl)cc3)C(=O)c4ccccc4C1=O
Name:2-[trans-4-(4-chlorophenyl)cyclohexyl]-3-hydroxynaphthalene-1,4-dione;
Atovaquone
ChEMBL: CHEMBL1450
DrugBank: DB01117
ZINC: ZINC000116473771
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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