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

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Basic information

EntryDatabase: PDB chemical components / ID: IWQ
NameName: (2S)-2-[[(2S)-2-[2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid

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Chemical information

Composition
Formula: C32H35N9O8 / Number of atoms: 84 / Formula weight: 673.676 / Formal charge: 0
Others

7y4m

JP2

GLY

PHE

9VC

Type: peptide-like / PDB classification: HETAIN / Three letter code: IWQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7Y4M / Subcomponent: JP2, GLY, PHE, 9VC
History
Create componentJul 27, 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](CCCCNC(=O)OCc4ccccc4)C(O)=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(C(=O)NC(CCCCNC(=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](CCCCNC(=O)OCc4ccccc4)C(O)=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@@H](C(=O)N[C@@H](CCCCNC(=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/C32H35N9O8/c33-31-40-26-25(29(45)41-31)35-16-23(38-26)27(43)36-17-24(42)37-22(15-19-9-3-1-4-10-19)28(44)39-21(30(46)47)13-7-8-14-34-32(48)49-18-20-11-5-2-6-12-20/h1-6,9-12,16,21-22H,7-8,13-15,17-18H2,(H,34,48)(H,36,43)(H,37,42)(H,39,44)(H,46,47)(H3,33,38,40,41,45)/t21-,22-/m0/s1

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InChIKey

InChI 1.06FVYSJCKPWXGJBU-VXKWHMMOSA-N

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PDB entries

Showing all 1 items

PDB-7y4m:
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-lysine

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