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BioLiP

PDB CCD ID: S49
Number of entries in BioLiP: 1
Chemical formula: C29 H33 N5 O4 S
InChI: InChI=1S/C29H33N5O4S/c30-27(31)24-15-13-22(14-16-24)19-32-28(35)26-12-7-17-34(26)29(36)25(18-21-8-3-1-4-9-21)33-39(37,38)20-23-10-5-2-6-11-23/h1-6,8-11,13-16,25-26,33H,7,12,17-20H2,(H3,30,31)(H,32,35)/t25-,26+/m1/s1
InChIKey: VAMQUIIDPUWWSK-FTJBHMTQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)N[S](=O)(=O)Cc4ccccc4)cc1
ACDLabs 12.01C(S(=O)(=O)NC(Cc1ccccc1)C(N3C(C(=O)NCc2ccc(/C(N)=N)cc2)CCC3)=O)c4ccccc4
OpenEye OEToolkits 1.7.6[H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)NS(=O)(=O)Cc4ccccc4)\N
CACTVS 3.385NC(=N)c1ccc(CNC(=O)[CH]2CCCN2C(=O)[CH](Cc3ccccc3)N[S](=O)(=O)Cc4ccccc4)cc1
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3ccc(cc3)C(=N)N)NS(=O)(=O)Cc4ccccc4
Name:(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanoyl]pyrrolidine-2-carboxamide
ChEMBL: CHEMBL1809220
ZINC: ZINC000072178453
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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