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BioLiP

PDB CCD ID: VBL
Number of entries in BioLiP: 1
Chemical formula: C13 H28 O2
InChI: InChI=1S/C13H28O2/c1-3-5-7-9-12(11-14)13(15)10-8-6-4-2/h12-15H,3-11H2,1-2H3/t12-,13+/m0/s1
InChIKey: BPTAAAKIMVUYQK-QWHCGFSZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCC(CO)C(CCCCC)O
OpenEye OEToolkits 2.0.7CCCCC[C@@H](CO)[C@@H](CCCCC)O
CACTVS 3.385CCCCC[CH](O)[CH](CO)CCCCC
CACTVS 3.385CCCCC[C@@H](O)[C@H](CO)CCCCC
Name:(2~{S},3~{R})-2-pentyloctane-1,3-diol
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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