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BioLiP

PDB CCD ID: RJF
Number of entries in BioLiP: 2
Chemical formula: C23 H21 Cl N4 O3
InChI: InChI=1S/C23H21ClN4O3/c1-13-4-3-5-14-9-26-10-19(21(13)14)27-22(30)18-11-28(12-20(29)25-2)23(31)16-7-6-15(24)8-17(16)18/h3-10,18H,11-12H2,1-2H3,(H,25,29)(H,27,30)/t18-/m1/s1
InChIKey: SCCMCXOVZPXNKG-GOSISDBHSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Cc1cccc2cncc(NC(=O)C3CN(CC(=O)NC)C(=O)c4ccc(Cl)cc43)c12
OpenEye OEToolkits 2.0.7Cc1cccc2c1c(cnc2)NC(=O)C3CN(C(=O)c4c3cc(cc4)Cl)CC(=O)NC
CACTVS 3.385CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cccc(C)c23)c4cc(Cl)ccc4C1=O
OpenEye OEToolkits 2.0.7Cc1cccc2c1c(cnc2)NC(=O)[C@@H]3CN(C(=O)c4c3cc(cc4)Cl)CC(=O)NC
CACTVS 3.385CNC(=O)CN1C[CH](C(=O)Nc2cncc3cccc(C)c23)c4cc(Cl)ccc4C1=O
Name:(4S)-6-chloro-2-[2-(methylamino)-2-oxoethyl]-N-(5-methylisoquinolin-4-yl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-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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