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BioLiP

PDB CCD ID: K0T
Number of entries in BioLiP: 1
Chemical formula: C34 H45 N7 O6 S
InChI: InChI=1S/C34H45N7O6S/c1-40(2)28-17-8-14-25-24(28)13-9-18-30(25)48(46,47)41-22-7-6-16-29(41)32(43)38-26(20-19-23-11-4-3-5-12-23)31(42)39-27(33(44)45)15-10-21-37-34(35)36/h3-5,8-9,11-14,17-18,26-27,29H,6-7,10,15-16,19-22H2,1-2H3,(H,38,43)(H,39,42)(H,44,45)(H4,35,36,37)/t26-,27-,29-/m0/s1
InChIKey: MKNCAFDCRIGOAN-YCVJPRETSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)c1cccc2c1cccc2S(=O)(=O)N3CCCCC3C(=O)NC(CCc4ccccc4)C(=O)NC(CCCNC(=N)N)C(=O)O
CACTVS 3.385CN(C)c1cccc2c1cccc2[S](=O)(=O)N3CCCC[C@H]3C(=O)N[C@@H](CCc4ccccc4)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
CACTVS 3.385CN(C)c1cccc2c1cccc2[S](=O)(=O)N3CCCC[CH]3C(=O)N[CH](CCc4ccccc4)C(=O)N[CH](CCCNC(N)=N)C(O)=O
OpenEye OEToolkits 2.0.7[H]/N=C(/N)\NCCC[C@@H](C(=O)O)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]2CCCCN2S(=O)(=O)c3cccc4c3cccc4N(C)C
Name:(2~{S})-5-carbamimidamido-2-[[(2~{S})-2-[[(2~{S})-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidin-2-yl]carbonylamino]-4-phenyl-butanoyl]amino]pentanoic acid
ChEMBL: CHEMBL4636775
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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