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BioLiP

PDB CCD ID: ELI
Number of entries in BioLiP: 2
Chemical formula: C17 H18 O4
InChI: InChI=1S/C17H18O4/c1-11-12(7-3-2-4-10-15(18)19)17(21)14-9-6-5-8-13(14)16(11)20/h5-6,8-9H,2-4,7,10H2,1H3,(H,18,19)
InChIKey: ICGRXHWXPCXIKM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=C(C(=O)c2ccccc2C1=O)CCCCCC(=O)O
CACTVS 3.341CC1=C(CCCCCC(O)=O)C(=O)c2ccccc2C1=O
ACDLabs 10.04O=C2c1c(cccc1)C(=O)C(=C2C)CCCCCC(=O)O
Name:6-(3-METHYL-1,4-DIOXO-1,4-DIHYDRONAPHTHALEN-2-YL)HEXANOIC ACID
ChEMBL: CHEMBL135287
DrugBank: DB07714
ZINC: ZINC000001909560
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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