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- ChemComp-7YR: (2R)-N-[2-[[(2S)-1-[[4-[bis(oxidanyl)amino]phenyl]amino]-5-carbam... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7YR
NameName: (2R)-N-[2-[[(2S)-1-[[4-[bis(oxidanyl)amino]phenyl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-5-oxidanylidene-pyrrolidine-2-carboxamide

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BIRD information

TypePeptide-like / Enzyme inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C19H28N8O6 / Number of atoms: 61 / Formula weight: 464.476 / Formal charge: 0
Others

5wxt

7YO

GLY

ARG

NIT

Type: peptide-like / PDB classification: HETAIN / Three letter code: 7YR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WXT / Subcomponent: 7YO, GLY, ARG, NIT
History
Create componentFeb 15, 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]1CCC(=O)N1)C(=O)Nc2ccc(cc2)N(O)O
OpenEye OEToolkits 2.0.6c1cc(ccc1NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C2CCC(=O)N2)N(O)O

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SMILES CANONICAL

CACTVS 3.385NC(=N)NCCC[C@H](NC(=O)CNC(=O)[C@H]1CCC(=O)N1)C(=O)Nc2ccc(cc2)N(O)O
OpenEye OEToolkits 2.0.6[H]/N=C(\N)/NCCC[C@@H](C(=O)Nc1ccc(cc1)N(O)O)NC(=O)CNC(=O)[C@H]2CCC(=O)N2

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InChI

InChI 1.03InChI=1S/C19H28N8O6/c20-19(21)22-9-1-2-13(18(31)24-11-3-5-12(6-4-11)27(32)33)26-16(29)10-23-17(30)14-7-8-15(28)25-14/h3-6,13-14,32-33H,1-2,7-10H2,(H,23,30)(H,24,31)(H,25,28)(H,26,29)(H4,20,21,22)/t13-,14+/m0/s1

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InChIKey

InChI 1.03SMBOPPKPUARFHS-UONOGXRCSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{R})-~{N}-[2-[[(2~{S})-1-[[4-[bis(oxidanyl)amino]phenyl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-5-oxidanylidene-pyrrolidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-5wxt:
Crystal structure of uPA-S195A in complex with S2444

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