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BioLiP

PDB CCD ID: MT8
Number of entries in BioLiP: 1
Chemical formula: C13 H15 N O2
InChI: InChI=1S/C13H15NO2/c1-13(16)7-8-14-11(15)6-5-9-3-2-4-10(13)12(9)14/h2-4,16H,5-8H2,1H3/t13-/m1/s1
InChIKey: FHMNDLFMEHZYLO-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@]1(CCN2c3c1cccc3CCC2=O)O
CACTVS 3.370C[C@@]1(O)CCN2C(=O)CCc3cccc1c23
ACDLabs 12.01O=C3N2c1c(cccc1C(O)(CC2)C)CC3
CACTVS 3.370C[C]1(O)CCN2C(=O)CCc3cccc1c23
OpenEye OEToolkits 1.7.6CC1(CCN2c3c1cccc3CCC2=O)O
Name:(1R)-1-hydroxy-1-methyl-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one
ZINC: ZINC000004975480
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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