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BioLiP

PDB CCD ID: 2IN
Number of entries in BioLiP: 1
Chemical formula: C20 H25 N5 O5 S
InChI: InChI=1S/C20H25N5O5S/c21-19(22)16-8-6-14(7-9-16)10-23-18(27)11-24-20(28)17(12-26)25-31(29,30)13-15-4-2-1-3-5-15/h1-9,17,25-26H,10-13H2,(H3,21,22)(H,23,27)(H,24,28)/t17-/m1/s1
InChIKey: MIDRZAUOYQDRRT-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CS(=O)(=O)N[C@H](CO)C(=O)NCC(=O)NCc2ccc(cc2)C(=N)N
CACTVS 3.341NC(=N)c1ccc(CNC(=O)CNC(=O)[CH](CO)N[S](=O)(=O)Cc2ccccc2)cc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)CS(=O)(=O)NC(CO)C(=O)NCC(=O)NCc2ccc(cc2)C(=N)N
ACDLabs 10.04O=S(=O)(NC(C(=O)NCC(=O)NCc1ccc(C(=[N@H])N)cc1)CO)Cc2ccccc2
CACTVS 3.341NC(=N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)N[S](=O)(=O)Cc2ccccc2)cc1
Name:N-(BENZYLSULFONYL)SERYL-N~1~-{4-[AMINO(IMINO)METHYL]BENZYL}GLYCINAMIDE
ChEMBL: CHEMBL158936
ZINC: ZINC000013438814
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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