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- ChemComp-7YF: (2R)-N-[2-[[(2S)-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]am... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7YF
NameName: (2R)-N-[2-[[(2S)-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-5-oxidanylidene-1,2-dihydropyrrole-2-carboxamide

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BIRD information

TypePeptide-like / Enzyme inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C13H20N6O4 / Number of atoms: 43 / Formula weight: 324.336 / Formal charge: 0
Others

5wxs

7YL

GLY

RGL

Type: peptide-like / PDB classification: HETAIN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WXS / Subcomponent: 7YL, GLY, RGL
History
Create componentFeb 14, 2017
Initial releaseJul 11, 2018
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385NC(=N)NCCC[CH](NC(=O)CNC(=O)[CH]1NC(=O)C=C1)C=O
OpenEye OEToolkits 2.0.6C1=CC(=O)NC1C(=O)NCC(=O)NC(CCCNC(=N)N)C=O

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SMILES CANONICAL

CACTVS 3.385NC(=N)NCCC[C@H](NC(=O)CNC(=O)[C@@H]1NC(=O)C=C1)C=O
OpenEye OEToolkits 2.0.6[H]/N=C(/N)\NCCC[C@@H](C=O)NC(=O)CNC(=O)[C@H]1C=CC(=O)N1

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InChI

InChI 1.03InChI=1S/C13H20N6O4/c14-13(15)16-5-1-2-8(7-20)18-11(22)6-17-12(23)9-3-4-10(21)19-9/h3-4,7-9H,1-2,5-6H2,(H,17,23)(H,18,22)(H,19,21)(H4,14,15,16)/t8-,9+/m0/s1

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InChIKey

InChI 1.03WUOPPCVXHFRAOP-DTWKUNHWSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{R})-~{N}-[2-[[(2~{S})-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-5-oxidanylidene-1,2-dihydropyrrole-2-carboxamide

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PDB entries

Showing all 1 items

PDB-5wxs:
Crystal structure of uPA in complex with S2444

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