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BioLiP

PDB CCD ID: GRQ
Number of entries in BioLiP: 2
Chemical formula: C10 H16 O
InChI: InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+
InChIKey: WTEVQBCEXWBHNA-JXMROGBWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)=CCC/C(C)=C/C=O
OpenEye OEToolkits 2.0.6CC(=CCC/C(=C/C=O)/C)C
CACTVS 3.385CC(C)=CCCC(C)=CC=O
OpenEye OEToolkits 2.0.6CC(=CCCC(=CC=O)C)C
Name:Geranaldehyde
ChEMBL: CHEMBL1080997
ZINC: ZINC000001529208
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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