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BioLiP

PDB CCD ID: QLC
Number of entries in BioLiP: 2
Chemical formula: C20 H18 Cl2 N2 O3
InChI: InChI=1S/C20H18Cl2N2O3/c1-26-8-9-27-19(13-6-7-16(21)17(22)10-13)20(25)24-18-12-23-11-14-4-2-3-5-15(14)18/h2-7,10-12,19H,8-9H2,1H3,(H,24,25)/t19-/m1/s1
InChIKey: NBMMVUFIILVGST-LJQANCHMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COCCOC(c1ccc(c(c1)Cl)Cl)C(=O)Nc2cncc3c2cccc3
OpenEye OEToolkits 2.0.7COCCO[C@H](c1ccc(c(c1)Cl)Cl)C(=O)Nc2cncc3c2cccc3
CACTVS 3.385COCCO[C@@H](C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(Cl)c3
ACDLabs 12.01Clc1ccc(cc1Cl)C(OCCOC)C(=O)Nc1cncc2ccccc21
CACTVS 3.385COCCO[CH](C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(Cl)c3
Name:(2R)-2-(3,4-dichlorophenyl)-N-(isoquinolin-4-yl)-2-(2-methoxyethoxy)acetamide
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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