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- ChemComp-19M: (2S)-2-[[(2S)-2-[2-[(2-azanyl-4-oxidanylidene-1H-pteridin-7-yl)ca... -

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Basic information

EntryDatabase: PDB chemical components / ID: 19M
NameName: (2S)-2-[[(2S)-2-[2-[(2-azanyl-4-oxidanylidene-1H-pteridin-7-yl)carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoic acid

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Chemical information

Composition
Formula: C27H26N8O6 / Number of atoms: 67 / Formula weight: 558.545 / Formal charge: 0
Others

4hup

JP2

GLY

PHE

PHE

Type: peptide-like / PDB classification: HETAIN / Three letter code: 19M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4HUP / Subcomponent: JP2, GLY, PHE, PHE
History
Create componentNov 9, 2012
Initial releaseDec 21, 2012
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 3.370NC1=NC(=O)c2ncc(nc2N1)C(=O)NCC(=O)N[CH](Cc3ccccc3)C(=O)N[CH](Cc4ccccc4)C(O)=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(C(=O)NC(Cc2ccccc2)C(=O)O)NC(=O)CNC(=O)c3cnc4c(n3)NC(=NC4=O)N

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SMILES CANONICAL

CACTVS 3.370NC1=NC(=O)c2ncc(nc2N1)C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc4ccccc4)C(O)=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)C[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)CNC(=O)c3cnc4c(n3)NC(=NC4=O)N

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InChI

InChI 1.03InChI=1S/C27H26N8O6/c28-27-34-22-21(25(39)35-27)29-13-19(32-22)23(37)30-14-20(36)31-17(11-15-7-3-1-4-8-15)24(38)33-18(26(40)41)12-16-9-5-2-6-10-16/h1-10,13,17-18H,11-12,14H2,(H,30,37)(H,31,36)(H,33,38)(H,40,41)(H3,28,32,34,35,39)/t17-,18-/m0/s1

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InChIKey

InChI 1.03ANWDLDKKFUMOHP-ROUUACIJSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6(2S)-2-[[(2S)-2-[2-[(2-azanyl-4-oxidanylidene-1H-pteridin-7-yl)carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoic acid

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PDB entries

Showing all 1 items

PDB-4hup:
Structure of ricin A chain bound with N-(N-(pterin-7-yl)carbonylglycyl)-L-phenylalanyl)-L-phenylalanine

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