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BioLiP Library

PDB CCD ID: 7OD
Number of entries in BioLiP: 1
Chemical formula: C8 H14 O3
InChI: InChI=1S/C8H14O3/c1-3-7(9)5-4-6(2)8(10)11/h4,7,9H,3,5H2,1-2H3,(H,10,11)/b6-4+/t7-/m1/s1
InChIKey: FUDLYCKELQYCSU-PTYLAXBQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[CH](O)CC=C(C)C(O)=O
CACTVS 3.385CC[C@@H](O)C\C=C(C)\C(O)=O
OpenEye OEToolkits 2.0.6CCC(CC=C(C)C(=O)O)O
OpenEye OEToolkits 2.0.6CC[C@H](C/C=C(\C)/C(=O)O)O
ACDLabs 12.01O=C(O)C(C)=[C@H]CC(O)CC
Name:(2E,5R)-5-hydroxy-2-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)(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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