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BioLiP

PDB CCD ID: OSI
Number of entries in BioLiP: 1
Chemical formula: C20 H17 Cl N2 O2
InChI: InChI=1S/C20H17ClN2O2/c1-20(8-9-25-18-7-6-14(21)10-16(18)20)19(24)23-17-12-22-11-13-4-2-3-5-15(13)17/h2-7,10-12H,8-9H2,1H3,(H,23,24)/t20-/m1/s1
InChIKey: CPQDCUNLQZNEBN-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4
ACDLabs 12.01Clc1ccc2OCCC(C)(c2c1)C(=O)Nc1cncc2ccccc21
CACTVS 3.385C[C]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
OpenEye OEToolkits 2.0.7CC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4
CACTVS 3.385C[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
Name:(4R)-6-chloro-N-(isoquinolin-4-yl)-4-methyl-3,4-dihydro-2H-1-benzopyran-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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