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BioLiP

PDB CCD ID: RNI
Number of entries in BioLiP: 1
Chemical formula: C25 H24 Cl N5 O5 S2
InChI: InChI=1S/C25H24ClN5O5S2/c1-37(33,34)30-19-4-5-20-17(8-19)10-28-11-23(20)29-24(32)22-13-31(12-16-2-3-18(26)9-21(16)22)38(35,36)15-25(14-27)6-7-25/h2-5,8-11,22,30H,6-7,12-13,15H2,1H3,(H,29,32)/t22-/m1/s1
InChIKey: VNRACBLIZVOLEF-JOCHJYFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CS(=O)(=O)Nc1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)CC5(CC5)C#N
OpenEye OEToolkits 2.0.7CS(=O)(=O)Nc1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)CC5(CC5)C#N
CACTVS 3.385C[S](=O)(=O)Nc1ccc2c(NC(=O)[C@@H]3CN(Cc4ccc(Cl)cc34)[S](=O)(=O)CC5(CC5)C#N)cncc2c1
CACTVS 3.385C[S](=O)(=O)Nc1ccc2c(NC(=O)[CH]3CN(Cc4ccc(Cl)cc34)[S](=O)(=O)CC5(CC5)C#N)cncc2c1
ACDLabs 12.01CS(=O)(=O)Nc1ccc2c(c1)cncc2NC(=O)C1CN(Cc2ccc(Cl)cc21)S(=O)(=O)CC1(C#N)CC1
Name:(4S)-6-chloro-2-[(1-cyanocyclopropyl)methanesulfonyl]-N-{7-[(methanesulfonyl)amino]isoquinolin-4-yl}-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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