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BioLiP

PDB CCD ID: NPD
Number of entries in BioLiP: 0
Chemical formula: C14 H14 O
InChI: InChI=1S/C14H14O/c1-11(10-15)9-13-7-4-6-12-5-2-3-8-14(12)13/h2-8,10-11H,9H2,1H3/t11-/m0/s1
InChIKey: RZTRQNRBKAAPDM-NSHDSACASA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[CH](Cc1cccc2ccccc12)C=O
OpenEye OEToolkits 1.5.0C[C@@H](Cc1cccc2c1cccc2)C=O
ACDLabs 10.04O=CC(C)Cc2cccc1ccccc12
OpenEye OEToolkits 1.5.0CC(Cc1cccc2c1cccc2)C=O
CACTVS 3.341C[C@@H](Cc1cccc2ccccc12)C=O
Name:2-METHYL-3-NAPHTHALEN-1-YL-PROPIONALDEHYDE
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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