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BioLiP

PDB CCD ID: TB2
Number of entries in BioLiP: 12
Chemical formula: C12 H16 O
InChI: InChI=1S/C12H16O/c1-12(2,3)11-6-4-10(5-7-11)8-9-13/h4-7,9H,8H2,1-3H3
InChIKey: VMLYBYNXKMHLIJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(C)(C)c1ccc(CC=O)cc1
ACDLabs 12.01O=CCc1ccc(cc1)C(C)(C)C
OpenEye OEToolkits 1.7.0CC(C)(C)c1ccc(cc1)CC=O
Name:(4-tert-butylphenyl)acetaldehyde
ZINC: ZINC000019729371
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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