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BioLiP

PDB CCD ID: 3RS
Number of entries in BioLiP: 1
Chemical formula: C27 H33 N3 O2
InChI: InChI=1S/C27H33N3O2/c1-17-7-5-6-8-23(17)19-9-10-24-20(14-19)15-21(25(28)30-24)13-18(2)26(31)29-22-11-12-32-27(3,4)16-22/h5-10,14-15,18,22H,11-13,16H2,1-4H3,(H2,28,30)(H,29,31)/t18-,22-/m1/s1
InChIKey: QMSHBBGXSXAGOO-XMSQKQJNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1ccccc1c2ccc3c(c2)cc(c(n3)N)CC(C)C(=O)NC4CCOC(C4)(C)C
CACTVS 3.370C[C@H](Cc1cc2cc(ccc2nc1N)c3ccccc3C)C(=O)N[C@@H]4CCOC(C)(C)C4
ACDLabs 12.01O=C(NC1CC(OCC1)(C)C)C(C)Cc3cc4cc(c2ccccc2C)ccc4nc3N
OpenEye OEToolkits 1.7.2Cc1ccccc1c2ccc3c(c2)cc(c(n3)N)C[C@@H](C)C(=O)N[C@@H]4CCOC(C4)(C)C
CACTVS 3.370C[CH](Cc1cc2cc(ccc2nc1N)c3ccccc3C)C(=O)N[CH]4CCOC(C)(C)C4
Name:(2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R)-2,2-dimethyltetrahydro-2H-pyran-4-yl]-2-methylpropanamide
ChEMBL: CHEMBL1821728
ZINC: ZINC000072178837
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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