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BioLiP

PDB CCD ID: QHI
Number of entries in BioLiP: 2
Chemical formula: C19 H14 Cl2 N2 O2
InChI: InChI=1S/C19H14Cl2N2O2/c20-12-7-15-14(5-6-25-18(15)16(21)8-12)19(24)23-17-10-22-9-11-3-1-2-4-13(11)17/h1-4,7-10,14H,5-6H2,(H,23,24)/t14-/m1/s1
InChIKey: UETIOCMJDODDEB-CQSZACIVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)C3CCOc4c3cc(cc4Cl)Cl
CACTVS 3.385Clc1cc(Cl)c2OCC[C@@H](C(=O)Nc3cncc4ccccc34)c2c1
ACDLabs 12.01Clc1cc(Cl)c2OCCC(c2c1)C(=O)Nc1cncc2ccccc21
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4Cl)Cl
CACTVS 3.385Clc1cc(Cl)c2OCC[CH](C(=O)Nc3cncc4ccccc34)c2c1
Name:(4R)-6,8-dichloro-N-(isoquinolin-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).
  • 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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