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BioLiP

PDB CCD ID: RC9
Number of entries in BioLiP: 2
Chemical formula: C25 H23 Cl N4 O3 S
InChI: InChI=1S/C25H23ClN4O3S/c26-19-7-6-18-13-30(34(32,33)16-25(15-27)8-3-9-25)14-22(21(18)10-19)24(31)29-23-12-28-11-17-4-1-2-5-20(17)23/h1-2,4-7,10-12,22H,3,8-9,13-14,16H2,(H,29,31)/t22-/m1/s1
InChIKey: GJPHCXZDDOVJHH-JOCHJYFZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O)CC5(CCC5)C#N
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)CC5(CCC5)C#N
ACDLabs 12.01N#CC1(CCC1)CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)CC5(CCC5)C#N
CACTVS 3.385Clc1ccc2CN(C[CH](C(=O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O)CC5(CCC5)C#N
Name:(4S)-6-chloro-2-[(1-cyanocyclobutyl)methanesulfonyl]-N-(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).
  • 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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