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BioLiP

PDB CCD ID: QP6
Number of entries in BioLiP: 4
Chemical formula: C20 H16 F2 N2 O3
InChI: InChI=1S/C20H16F2N2O3/c1-26-20(6-7-27-18-15(20)8-13(21)9-16(18)22)19(25)24-17-11-23-10-12-4-2-3-5-14(12)17/h2-5,8-11H,6-7H2,1H3,(H,24,25)/t20-/m0/s1
InChIKey: RMXNRMBUTBCRQX-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CO[C@]1(CCOc2c1cc(cc2F)F)C(=O)Nc3cncc4c3cccc4
OpenEye OEToolkits 2.0.7COC1(CCOc2c1cc(cc2F)F)C(=O)Nc3cncc4c3cccc4
CACTVS 3.385CO[C]1(CCOc2c(F)cc(F)cc12)C(=O)Nc3cncc4ccccc34
CACTVS 3.385CO[C@]1(CCOc2c(F)cc(F)cc12)C(=O)Nc3cncc4ccccc34
ACDLabs 12.01Fc1cc(F)c2OCCC(OC)(c2c1)C(=O)Nc1cncc2ccccc21
Name:(4S)-6,8-difluoro-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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