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BioLiP

PDB CCD ID: QGL
Number of entries in BioLiP: 3
Chemical formula: C16 H22 O4
InChI: InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKey: DJDSLBVSSOQSLW-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CCCC[C@H](CC)COC(=O)c1ccccc1C(=O)O
OpenEye OEToolkits 3.1.0.0CCCCC(CC)COC(=O)c1ccccc1C(=O)O
CACTVS 3.385CCCC[CH](CC)COC(=O)c1ccccc1C(O)=O
CACTVS 3.385CCCC[C@H](CC)COC(=O)c1ccccc1C(O)=O
Name:2-[(2~{S})-2-ethylhexoxy]carbonylbenzoic acid;
MEHP
ZINC: ZINC000001529634
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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