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BioLiP

PDB CCD ID: QOU
Number of entries in BioLiP: 1
Chemical formula: C22 H22 Cl N3 O2
InChI: InChI=1S/C22H22ClN3O2/c1-28-11-9-22(8-10-25-19-7-6-16(23)12-18(19)22)21(27)26-20-14-24-13-15-4-2-3-5-17(15)20/h2-7,12-14,25H,8-11H2,1H3,(H,26,27)/t22-/m0/s1
InChIKey: KPHTXNLGFDQMPU-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1ccc2NCCC(CCOC)(c2c1)C(=O)Nc1cncc2ccccc21
OpenEye OEToolkits 2.0.7COCCC1(CCNc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4
CACTVS 3.385COCC[C@]1(CCNc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
OpenEye OEToolkits 2.0.7COCC[C@]1(CCNc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4
CACTVS 3.385COCC[C]1(CCNc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
Name:(4S)-6-chloro-N-(isoquinolin-4-yl)-4-(2-methoxyethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
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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