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BioLiP

PDB CCD ID: KKJ
Number of entries in BioLiP: 2
Chemical formula: C15 H30 O3
InChI: InChI=1S/C15H30O3/c1-3-5-7-9-11-13(15(17)18)14(16)12-10-8-6-4-2/h13-14,16H,3-12H2,1-2H3,(H,17,18)/t13-,14+/m0/s1
InChIKey: PYEZBVJKCMJWAK-UONOGXRCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CCCCCCC(C(CCCCCC)O)C(=O)O
ACDLabs 12.01O=C(O)C(CCCCCC)C(O)CCCCCC
OpenEye OEToolkits 1.7.2CCCCCC[C@@H]([C@@H](CCCCCC)O)C(=O)O
CACTVS 3.370CCCCCC[CH](O)[CH](CCCCCC)C(O)=O
CACTVS 3.370CCCCCC[C@@H](O)[C@H](CCCCCC)C(O)=O
Name:(2S,3R)-2-hexyl-3-hydroxynonanoic acid
ZINC: ZINC000095921218
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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