SEQ2FUN

BioLiP

PDB CCD ID: RTS
Number of entries in BioLiP: 1
Chemical formula: C22 H21 Cl N4 O4 S
InChI: InChI=1S/C22H21ClN4O4S/c1-22(21(29)26-18-11-25-10-14-5-3-4-6-16(14)18)13-27(12-20(28)24-2)32(30,31)19-8-7-15(23)9-17(19)22/h3-11H,12-13H2,1-2H3,(H,24,28)(H,26,29)/t22-/m1/s1
InChIKey: CJGIVGQVTPDSHN-JOCHJYFZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)CN1C[C](C)(C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4[S]1(=O)=O
OpenEye OEToolkits 2.0.7CC1(CN(S(=O)(=O)c2c1cc(cc2)Cl)CC(=O)NC)C(=O)Nc3cncc4c3cccc4
OpenEye OEToolkits 2.0.7C[C@]1(CN(S(=O)(=O)c2c1cc(cc2)Cl)CC(=O)NC)C(=O)Nc3cncc4c3cccc4
CACTVS 3.385CNC(=O)CN1C[C@@](C)(C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4[S]1(=O)=O
ACDLabs 12.01CNC(=O)CN1CC(C)(c2cc(Cl)ccc2S1(=O)=O)C(=O)Nc1cncc2ccccc21
Name:(4S)-6-chloro-N-(isoquinolin-4-yl)-4-methyl-2-[2-(methylamino)-2-oxoethyl]-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).