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BioLiP

PDB CCD ID: TP2
Number of entries in BioLiP: 4
Chemical formula: C14 H20 N2 O3 S2
InChI: InChI=1S/C14H20N2O3S2/c1-11-4-6-12(7-5-11)21(18,19)16-9-2-3-13(16)14(17)15-8-10-20/h4-7,13,20H,2-3,8-10H2,1H3,(H,15,17)/t13-/m1/s1
InChIKey: NWUYDTGYTUQMDG-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Cc1ccc(cc1)[S](=O)(=O)N2CCC[C@@H]2C(=O)NCCS
ACDLabs 10.04O=C(NCCS)C2N(S(=O)(=O)c1ccc(cc1)C)CCC2
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)S(=O)(=O)N2CCCC2C(=O)NCCS
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)S(=O)(=O)[N@]2CCC[C@@H]2C(=O)NCCS
CACTVS 3.341Cc1ccc(cc1)[S](=O)(=O)N2CCC[CH]2C(=O)NCCS
Name:N-[TOSYL-D-PROLINYL]AMINO-ETHANETHIOL
DrugBank: DB03818
ZINC: ZINC000005889105
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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