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BioLiP

PDB CCD ID: QPQ
Number of entries in BioLiP: 1
Chemical formula: C20 H16 Cl F N2 O3
InChI: InChI=1S/C20H16ClFN2O3/c1-26-20(6-7-27-18-9-16(22)15(21)8-14(18)20)19(25)24-17-11-23-10-12-4-2-3-5-13(12)17/h2-5,8-11H,6-7H2,1H3,(H,24,25)/t20-/m0/s1
InChIKey: FBLHAFJQTKYFLC-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CO[C@]1(CCOc2c1cc(c(c2)F)Cl)C(=O)Nc3cncc4c3cccc4
CACTVS 3.385CO[C]1(CCOc2cc(F)c(Cl)cc12)C(=O)Nc3cncc4ccccc34
ACDLabs 12.01Clc1cc2c(cc1F)OCCC2(OC)C(=O)Nc1cncc2ccccc21
CACTVS 3.385CO[C@]1(CCOc2cc(F)c(Cl)cc12)C(=O)Nc3cncc4ccccc34
OpenEye OEToolkits 2.0.7COC1(CCOc2c1cc(c(c2)F)Cl)C(=O)Nc3cncc4c3cccc4
Name:(4S)-6-chloro-7-fluoro-N-(isoquinolin-4-yl)-4-methoxy-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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