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BioLiP

PDB CCD ID: QZ0
Number of entries in BioLiP: 2
Chemical formula: C22 H21 Cl N4 O2
InChI: InChI=1S/C22H21ClN4O2/c1-26(2)22(29)27-12-15-7-8-16(23)9-18(15)19(13-27)21(28)25-20-11-24-10-14-5-3-4-6-17(14)20/h3-11,19H,12-13H2,1-2H3,(H,25,28)/t19-/m1/s1
InChIKey: GYXPARZCBIHWKB-LJQANCHMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)C(=O)N1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl
OpenEye OEToolkits 2.0.7CN(C)C(=O)N1Cc2ccc(cc2C(C1)C(=O)Nc3cncc4c3cccc4)Cl
CACTVS 3.385CN(C)C(=O)N1C[CH](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1
CACTVS 3.385CN(C)C(=O)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1
ACDLabs 12.01CN(C)C(=O)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
Name:(4S)-6-chloro-N~4~-(isoquinolin-4-yl)-N~2~,N~2~-dimethyl-3,4-dihydroisoquinoline-2,4(1H)-dicarboxamide
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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