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BioLiP

PDB CCD ID: RHI
Number of entries in BioLiP: 2
Chemical formula: C23 H23 Cl N4 O4 S
InChI: InChI=1S/C23H23ClN4O4S/c1-25-22(29)13-28-11-14-3-4-16(24)8-19(14)20(12-28)23(30)27-21-10-26-9-15-7-17(33(2,31)32)5-6-18(15)21/h3-10,20H,11-13H2,1-2H3,(H,25,29)(H,27,30)/t20-/m1/s1
InChIKey: MZECSNVKOADBBO-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNC(=O)CN1Cc2ccc(cc2C(C1)C(=O)Nc3cncc4c3ccc(c4)S(=O)(=O)C)Cl
ACDLabs 12.01CS(=O)(=O)c1ccc2c(c1)cncc2NC(=O)C1CN(Cc2ccc(Cl)cc21)CC(=O)NC
CACTVS 3.385CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cc(ccc23)[S](C)(=O)=O)c4cc(Cl)ccc4C1
CACTVS 3.385CNC(=O)CN1C[CH](C(=O)Nc2cncc3cc(ccc23)[S](C)(=O)=O)c4cc(Cl)ccc4C1
OpenEye OEToolkits 2.0.7CNC(=O)CN1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3ccc(c4)S(=O)(=O)C)Cl
Name:(4S)-6-chloro-N-[7-(methanesulfonyl)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-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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