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BioLiP

PDB CCD ID: TFN
Number of entries in BioLiP: 1
Chemical formula: C24 H33 N5 O5 S
InChI: InChI=1S/C24H33N5O5S/c1-24(2,3)34-15-20(29-35(32,33)16-18-7-5-4-6-8-18)23(31)28-14-21(30)27-13-17-9-11-19(12-10-17)22(25)26/h4-12,20,29H,13-16H2,1-3H3,(H3,25,26)(H,27,30)(H,28,31)/t20-/m1/s1
InChIKey: NAEBSNBHOZLKPM-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6[H]/N=C(/c1ccc(cc1)CNC(=O)CNC(=O)[C@@H](COC(C)(C)C)NS(=O)(=O)Cc2ccccc2)\N
CACTVS 3.370CC(C)(C)OC[CH](N[S](=O)(=O)Cc1ccccc1)C(=O)NCC(=O)NCc2ccc(cc2)C(N)=N
ACDLabs 12.01O=S(=O)(NC(C(=O)NCC(=O)NCc1ccc(C(=[N@H])N)cc1)COC(C)(C)C)Cc2ccccc2
CACTVS 3.370CC(C)(C)OC[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)NCC(=O)NCc2ccc(cc2)C(N)=N
OpenEye OEToolkits 1.7.6CC(C)(C)OCC(C(=O)NCC(=O)NCc1ccc(cc1)C(=N)N)NS(=O)(=O)Cc2ccccc2
Name:N-(benzylsulfonyl)-O-tert-butyl-D-seryl-N-(4-carbamimidoylbenzyl)glycinamide
ChEMBL: CHEMBL4589300
ZINC: ZINC000034417662
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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