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BioLiP

PDB CCD ID: TVP
Number of entries in BioLiP: 5
Chemical formula: C12 H15 N O
InChI: InChI=1S/C12H15NO/c1-9-7-8-11-5-3-4-6-12(11)13(9)10(2)14/h3-6,9H,7-8H2,1-2H3/t9-/m0/s1
InChIKey: IJTWYLGCGAIGAQ-VIFPVBQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2C[C@H]1CCc2ccccc2N1C(=O)C
OpenEye OEToolkits 1.9.2CC1CCc2ccccc2N1C(=O)C
CACTVS 3.385C[CH]1CCc2ccccc2N1C(C)=O
CACTVS 3.385C[C@H]1CCc2ccccc2N1C(C)=O
ACDLabs 12.01O=C(N2c1ccccc1CCC2C)C
Name:(2S)-1-ACETYL-2-METHYL-1,2,3,4-TETRAHYDROQUINOLINE
ZINC: ZINC000000249636
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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