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BioLiP Library

PDB CCD ID: 6FH
Number of entries in BioLiP: 0
Chemical formula: C9 H18 O2
InChI: InChI=1S/C9H18O2/c1-3-8(2)6-4-5-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/t8-/m0/s1
InChIKey: GPOPHQSTNHUENT-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5CC[C@H](C)CCCCC(=O)O
CACTVS 3.385CC[CH](C)CCCCC(O)=O
CACTVS 3.385CC[C@H](C)CCCCC(O)=O
OpenEye OEToolkits 2.0.5CCC(C)CCCCC(=O)O
Name:(6~{S})-6-methyloctanoic acid
ZINC: ZINC000002040419
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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