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BioLiP

PDB CCD ID: R56
Number of entries in BioLiP: 2
Chemical formula: C19 H28 N6 O4 S2
InChI: InChI=1S/C19H28N6O4S2/c20-19(21)23-10-4-9-22-17(26)15-11-30-16-8-7-14(18(27)25(15)16)24-31(28,29)12-13-5-2-1-3-6-13/h1-3,5-6,14-16,24H,4,7-12H2,(H,22,26)(H4,20,21,23)/t14-,15+,16+/m1/s1
InChIKey: SOIIHESTBYNJRH-PMPSAXMXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CS(=O)(=O)N[C@@H]2CC[C@H]3N(C2=O)[C@@H](CS3)C(=O)NCCCNC(=N)N
CACTVS 3.341NC(=N)NCCCNC(=O)[C@@H]1CS[C@H]2CC[C@@H](N[S](=O)(=O)Cc3ccccc3)C(=O)N12
ACDLabs 10.04O=S(=O)(NC2C(=O)N1C(SCC1C(=O)NCCCNC(=[N@H])N)CC2)Cc3ccccc3
CACTVS 3.341NC(=N)NCCCNC(=O)[CH]1CS[CH]2CC[CH](N[S](=O)(=O)Cc3ccccc3)C(=O)N12
OpenEye OEToolkits 1.5.0c1ccc(cc1)CS(=O)(=O)NC2CCC3N(C2=O)C(CS3)C(=O)NCCCNC(=N)N
Name:5-OXO-6-PHENYLMETHANESULFONYLAMINO-HEXAHYDRO-THIAZOLO[3,2-A]PYRIDINE-3-CARBOXYLIC ACID (3-GUANIDINO-PROPYL)-AMIDE
ChEMBL: CHEMBL1180303
ZINC: ZINC000003832085
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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