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- ChemComp-28Z: N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 28Z
NameName: N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-gamma-glutamyl-L-glutamic acid

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C24H26N8O9 / Number of atoms: 67 / Formula weight: 570.511 / Formal charge: 0
Others

4mcp

78H

GGL

GGL

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 28Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MCP / Subcomponent: 78H, GGL, GGL
History
Create componentSep 11, 2013
Initial releaseJun 18, 2014
External linksUniChem / ChemSpider / Brenda / Nikkaji / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(O)C(NC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)NCc3nc2c(N=C(N)NC2=O)nc3)CCC(=O)O
CACTVS 3.385NC1=Nc2ncc(CNc3ccc(cc3)C(=O)N[CH](CCC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O)nc2C(=O)N1
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)NC(=N3)N

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SMILES CANONICAL

CACTVS 3.385NC1=Nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)nc2C(=O)N1
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)NC(=N3)N

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InChI

InChI 1.03InChI=1S/C24H26N8O9/c25-24-31-19-18(21(37)32-24)28-13(10-27-19)9-26-12-3-1-11(2-4-12)20(36)30-15(23(40)41)5-7-16(33)29-14(22(38)39)6-8-17(34)35/h1-4,10,14-15,26H,5-9H2,(H,29,33)(H,30,36)(H,34,35)(H,38,39)(H,40,41)(H3,25,27,31,32,37)/t14-,15-/m0/s1

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InChIKey

InChI 1.03SDUHYPXROSSGGK-GJZGRUSLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-gamma-glutamyl-L-glutamic acid
OpenEye OEToolkits 1.7.6(2S)-2-[[(4S)-4-[[4-[(2-azanyl-4-oxidanylidene-3H-pteridin-6-yl)methylamino]phenyl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]pentanedioic acid

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PDB entries

Showing all 1 items

PDB-4mcp:
A high resolution structure of human glutamate carboxypeptidase II (GCPII) in complex with folyl-gamma-L-glutamic acid (pteroyldi-gamma-L-glutamic acid)

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