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BioLiP

PDB CCD ID: 39Y
Number of entries in BioLiP: 0
Chemical formula: C8 H14 O2
InChI: InChI=1S/C8H14O2/c1-3-7(2)5-4-6-8(9)10/h4,6-7H,3,5H2,1-2H3,(H,9,10)/b6-4+/t7-/m0/s1
InChIKey: WCNAROBWFNTKGN-KNIZRNDPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCC(C)CC=CC(=O)O
CACTVS 3.385CC[CH](C)CC=CC(O)=O
CACTVS 3.385CC[C@H](C)C/C=C/C(O)=O
ACDLabs 12.01O=C(O)/C=C/CC(CC)C
OpenEye OEToolkits 1.9.2CC[C@H](C)C/C=C/C(=O)O
Name:(2E,5S)-5-methylhept-2-enoic 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).
  • 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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