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- ChemComp-JKU: (2S)-2-[[(2S)-2-[2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)ca... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: JKU
NameName: (2S)-2-[[(2S)-2-[2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid

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Chemical information

Composition
Formula: C31H33N9O8 / Number of atoms: 81 / Formula weight: 659.649 / Formal charge: 0
Others

7y4k

JP2

GLY

PHE

JKC

Type: peptide-like / PDB classification: HETAIN / Three letter code: JKU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7Y4K / Subcomponent: JP2, GLY, PHE, JKC
History
Create componentAug 18, 2022
Initial releaseNov 16, 2022
External linksUniChem / ChemSpider / 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 3.385NC1=Nc2nc(cnc2C(=O)N1)C(=O)NCC(=O)N[CH](Cc3ccccc3)C(=O)N[CH](CCCNC(=O)OCc4ccccc4)C(O)=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(C(=O)NC(CCCNC(=O)OCc2ccccc2)C(=O)O)NC(=O)CNC(=O)c3cnc4c(n3)N=C(NC4=O)N

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SMILES CANONICAL

CACTVS 3.385NC1=Nc2nc(cnc2C(=O)N1)C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=O)OCc4ccccc4)C(O)=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@@H](C(=O)N[C@@H](CCCNC(=O)OCc2ccccc2)C(=O)O)NC(=O)CNC(=O)c3cnc4c(n3)N=C(NC4=O)N

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InChI

InChI 1.06InChI=1S/C31H33N9O8/c32-30-39-25-24(28(44)40-30)34-15-22(37-25)26(42)35-16-23(41)36-21(14-18-8-3-1-4-9-18)27(43)38-20(29(45)46)12-7-13-33-31(47)48-17-19-10-5-2-6-11-19/h1-6,8-11,15,20-21H,7,12-14,16-17H2,(H,33,47)(H,35,42)(H,36,41)(H,38,43)(H,45,46)(H3,32,37,39,40,44)/t20-,21-/m0/s1

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InChIKey

InChI 1.06QOJLCYQYXRRJPT-SFTDATJTSA-N

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PDB entries

Showing all 1 items

PDB-7y4k:
Crystal structure of Ricin A chain bound with N2-(2-amino-4-oxo-3,4-dihydropteridine-7-carbonyl)glycyl-L-phenylalanyl-N6-((benzyloxy)carbonyl)-L-ornitine

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