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BioLiP

PDB CCD ID: RDK
Number of entries in BioLiP: 2
Chemical formula: C19 H16 Cl N3 O3 S
InChI: InChI=1S/C19H16ClN3O3S/c1-19(11-22-27(25,26)17-7-6-13(20)8-15(17)19)18(24)23-16-10-21-9-12-4-2-3-5-14(12)16/h2-10,22H,11H2,1H3,(H,23,24)/t19-/m1/s1
InChIKey: PHRFKYXEKRVOIU-LJQANCHMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@]1(CN[S](=O)(=O)c2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
OpenEye OEToolkits 2.0.7CC1(CNS(=O)(=O)c2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4
ACDLabs 12.01Clc1ccc2c(c1)C(C)(CNS2(=O)=O)C(=O)Nc1cncc2ccccc21
OpenEye OEToolkits 2.0.7C[C@]1(CNS(=O)(=O)c2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4
CACTVS 3.385C[C]1(CN[S](=O)(=O)c2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
Name:(4S)-6-chloro-N-(isoquinolin-4-yl)-4-methyl-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-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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