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BioLiP

PDB CCD ID: RFR
Number of entries in BioLiP: 1
Chemical formula: C23 H24 Cl N5 O4 S
InChI: InChI=1S/C23H24ClN5O4S/c1-25-22(30)13-29-11-15-3-5-16(24)7-18(15)20(12-29)23(31)27-21-10-26-9-14-4-6-17(8-19(14)21)28-34(2,32)33/h3-10,20,28H,11-13H2,1-2H3,(H,25,30)(H,27,31)/t20-/m1/s1
InChIKey: BDCZHNBCXCBWRA-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CS(=O)(=O)Nc1cc2c(cc1)cncc2NC(=O)C1CN(Cc2ccc(Cl)cc21)CC(=O)NC
OpenEye OEToolkits 2.0.7CNC(=O)CN1Cc2ccc(cc2C(C1)C(=O)Nc3cncc4c3cc(cc4)NS(=O)(=O)C)Cl
CACTVS 3.385CNC(=O)CN1C[CH](C(=O)Nc2cncc3ccc(N[S](C)(=O)=O)cc23)c4cc(Cl)ccc4C1
OpenEye OEToolkits 2.0.7CNC(=O)CN1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cc(cc4)NS(=O)(=O)C)Cl
CACTVS 3.385CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccc(N[S](C)(=O)=O)cc23)c4cc(Cl)ccc4C1
Name:(4S)-6-chloro-N-{6-[(methanesulfonyl)amino]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)(download the PDF file).
  • 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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