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- ChemComp-6UV: (2~{R})-2-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-methyl-amino]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6UV
NameName: (2~{R})-2-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid

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Chemical information

Composition
Formula: C20H22N8O5 / Number of atoms: 55 / Formula weight: 454.439 / Formal charge: 0
Others

5cg4
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6UV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5CG4
History
Create componentJun 29, 2016
Initial releaseJul 13, 2016
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 3.385CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.5CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.5CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@H](CCC(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m1/s1

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InChIKey

InChI 1.03FBOZXECLQNJBKD-CYBMUJFWSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5(2~{R})-2-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid

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PDB entries

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PDB-5xej:
Crystal Structure of Macrophage Migration Inhibitory Factor bound to MTX

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