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BioLiP Library

PDB CCD ID: 6V2
Number of entries in BioLiP: 1
Chemical formula: C27 H31 N5 O4 S
InChI: InChI=1S/C27H31N5O4S/c1-32(18-25(33)30-17-21-12-14-23(15-13-21)26(28)29)27(34)24(16-20-8-4-2-5-9-20)31-37(35,36)19-22-10-6-3-7-11-22/h2-15,24,31H,16-19H2,1H3,(H3,28,29)(H,30,33)/t24-/m1/s1
InChIKey: YUCRZSXJDNYWCT-XMMPIXPASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN(CC(=O)NCc1ccc(cc1)C(=N)N)C(=O)C(Cc2ccccc2)NS(=O)(=O)Cc3ccccc3
CACTVS 3.385CN(CC(=O)NCc1ccc(cc1)C(N)=N)C(=O)[C@@H](Cc2ccccc2)N[S](=O)(=O)Cc3ccccc3
OpenEye OEToolkits 1.7.6[H]/N=C(\c1ccc(cc1)CNC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc3ccccc3)/N
CACTVS 3.385CN(CC(=O)NCc1ccc(cc1)C(N)=N)C(=O)[CH](Cc2ccccc2)N[S](=O)(=O)Cc3ccccc3
Name:(2R)-2-(benzylsulfonylamino)-N-(2-((4-carbamimidoylphenyl)methylamino)-2-oxo-ethyl)-N-methyl-3-phenyl-propanamide
ZINC: ZINC000263621308
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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