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BioLiP

PDB CCD ID: 7NP
Number of entries in BioLiP: 1
Chemical formula: C12 H14 O2
InChI: InChI=1S/C12H14O2/c1-8-3-4-9-5-6-10(14-2)7-11(9)12(8)13/h5-8H,3-4H2,1-2H3/t8-/m0/s1
InChIKey: YVPRDJIRFPVNJW-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc2CC[C@H](C)C(=O)c2c1
CACTVS 3.385COc1ccc2CC[CH](C)C(=O)c2c1
OpenEye OEToolkits 1.7.6CC1CCc2ccc(cc2C1=O)OC
OpenEye OEToolkits 1.7.6C[C@H]1CCc2ccc(cc2C1=O)OC
ACDLabs 12.01O=C2c1c(ccc(OC)c1)CCC2C
Name:(2S)-7-methoxy-2-methyl-3,4-dihydronaphthalen-1(2H)-one;
Bound form of 7-METHOXY-2-(PIPERIDIN-1-YLMETHYL)-3,4-DIHYDRONAPHTHALEN-1(2H)-ONE HYDROCHLORDIDE
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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