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BioLiP

PDB CCD ID: RE6
Number of entries in BioLiP: 0
Chemical formula: C8 H16 O2
InChI: InChI=1S/C8H16O2/c1-3-7(2)5-4-6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/t7-/m1/s1
InChIKey: OJTHHBCWUMTZEY-SSDOTTSWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC[C@@H](C)CCCC(=O)O
ACDLabs 12.01
OpenEye OEToolkits 2.0.7		CCC(C)CCCC(=O)O
CACTVS 3.385CC[CH](C)CCCC(O)=O
CACTVS 3.385CC[C@@H](C)CCCC(O)=O
Name:(5R)-5-methylheptanoic acid
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)(download the PDF file).
  • 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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