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BioLiP

PDB CCD ID: QVG
Number of entries in BioLiP: 2
Chemical formula: C19 H13 Cl F2 N2 O2
InChI: InChI=1S/C19H13ClF2N2O2/c20-15-6-14-12(3-4-26-18(14)7-16(15)22)19(25)24-17-9-23-8-10-1-2-11(21)5-13(10)17/h1-2,5-9,12H,3-4H2,(H,24,25)/t12-/m1/s1
InChIKey: VPVQGEOZXDRIEP-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1ccc2cncc(NC(=O)[C@@H]3CCOc4cc(F)c(Cl)cc34)c2c1
CACTVS 3.385Fc1ccc2cncc(NC(=O)[CH]3CCOc4cc(F)c(Cl)cc34)c2c1
ACDLabs 12.01Fc1cc2c(cc1)cncc2NC(=O)C1CCOc2cc(F)c(Cl)cc21
OpenEye OEToolkits 2.0.7c1cc2cncc(c2cc1F)NC(=O)[C@@H]3CCOc4c3cc(c(c4)F)Cl
OpenEye OEToolkits 2.0.7c1cc2cncc(c2cc1F)NC(=O)C3CCOc4c3cc(c(c4)F)Cl
Name:(4R)-6-chloro-7-fluoro-N-(6-fluoroisoquinolin-4-yl)-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)(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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