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BioLiP

PDB CCD ID: HNE
Number of entries in BioLiP: 2
Chemical formula: C9 H16 O2
InChI: InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+/t9-/m1/s1
InChIKey: JVJFIQYAHPMBBX-VPIOIWJLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCC(C=CC=O)O
ACDLabs 10.04O=C/C=C/C(O)CCCCC
OpenEye OEToolkits 1.5.0CCCCC[C@H](C=CC=O)O
CACTVS 3.341CCCCC[CH](O)C=CC=O
CACTVS 3.341CCCCC[C@@H](O)/C=C/C=O
Name:(2E,4R)-4-HYDROXYNON-2-ENAL
ZINC: ZINC000002020117
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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