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- ChemComp-10F: N-({4-[{[(2R,4S,4aR,6S,8aS)-2-amino-4-hydroxydecahydropteridin-6-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 10F
NameName: N-({4-[{[(2R,4S,4aR,6S,8aS)-2-amino-4-hydroxydecahydropteridin-6-yl]methyl}(formyl)amino]phenyl}carbonyl)-D-glutamic acid

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Chemical information

Composition
Formula: C20H29N7O7 / Number of atoms: 63 / Formula weight: 479.487 / Formal charge: 0
Others

3hy3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 10F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HY3
History
Create componentJul 2, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04O=C(O)C(NC(=O)c1ccc(cc1)N(C=O)CC2NC3C(NC2)NC(N)NC3O)CCC(=O)O
CACTVS 3.341N[CH]1N[CH](O)[CH]2N[CH](CN[CH]2N1)CN(C=O)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)N(CC2CNC3C(N2)C(NC(N3)N)O)C=O

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SMILES CANONICAL

CACTVS 3.341N[C@H]1N[C@@H](O)[C@@H]2N[C@@H](CN[C@H]2N1)CN(C=O)c3ccc(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)N[C@H](CCC(=O)O)C(=O)O)N(C[C@@H]2CN[C@@H]3[C@@H](N2)[C@@H](N[C@@H](N3)N)O)C=O

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InChI

InChI 1.03InChI=1S/C20H29N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,15-16,18,20,22-23,25-26,32H,5-8,21H2,(H,24,31)(H,29,30)(H,33,34)/t11-,13+,15+,16-,18-,20+/m0/s1

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InChIKey

InChI 1.03VSNRWTPIADGZQS-GVIHMSOPSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-({4-[{[(2R,4S,4aR,6S,8aS)-2-amino-4-hydroxydecahydropteridin-6-yl]methyl}(formyl)amino]phenyl}carbonyl)-D-glutamic acid
OpenEye OEToolkits 1.5.0(2R)-2-[[4-[[(2R,4S,4aR,6S,8aS)-2-amino-4-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydropteridin-6-yl]methyl-methanoyl-amino]phenyl]carbonylamino]pentanedioic acid

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PDB entries

Showing all 1 items

PDB-3hy3:
Structure of human MTHFS with 10-formyltetrahydrofolate

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