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BioLiP

PDB CCD ID: QI4
Number of entries in BioLiP: 2
Chemical formula: C18 H14 Cl2 N2 O
InChI: InChI=1S/C18H14Cl2N2O/c1-11(12-6-7-15(19)16(20)8-12)18(23)22-17-10-21-9-13-4-2-3-5-14(13)17/h2-11H,1H3,(H,22,23)/t11-/m0/s1
InChIKey: MTMXPPBZDNZMGK-NSHDSACASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H](C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(Cl)c3
OpenEye OEToolkits 2.0.7CC(c1ccc(c(c1)Cl)Cl)C(=O)Nc2cncc3c2cccc3
OpenEye OEToolkits 2.0.7C[C@@H](c1ccc(c(c1)Cl)Cl)C(=O)Nc2cncc3c2cccc3
CACTVS 3.385C[CH](C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(Cl)c3
ACDLabs 12.01Clc1ccc(cc1Cl)C(C)C(=O)Nc1cncc2ccccc21
Name:(2S)-2-(3,4-dichlorophenyl)-N-(isoquinolin-4-yl)propanamide
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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