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BioLiP

PDB CCD ID: W2L
Number of entries in BioLiP: 1
Chemical formula: C10 H20 O2
InChI: InChI=1S/C10H20O2/c1-4-8(2)7-9(3)5-6-10(11)12/h8-9H,4-7H2,1-3H3,(H,11,12)/t8-,9-/m0/s1
InChIKey: LMFRDZYWEWGVPW-IUCAKERBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC[C@H](C)C[C@@H](C)CCC(=O)O
OpenEye OEToolkits 2.0.7CCC(C)CC(C)CCC(=O)O
CACTVS 3.385CC[C@H](C)C[C@@H](C)CCC(O)=O
CACTVS 3.385CC[CH](C)C[CH](C)CCC(O)=O
Name:(4~{S},6~{S})-4,6-dimethyloctanoic 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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