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- ChemComp-N5G: N-({trans-4-[({(2R,4R,4aS,6S,8aS)-2-amino-4-hydroxy-5-[(phosphono... -

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Basic information

EntryDatabase: PDB chemical components / ID: N5G
NameName: N-({trans-4-[({(2R,4R,4aS,6S,8aS)-2-amino-4-hydroxy-5-[(phosphonooxy)methyl]decahydropteridin-6-yl}methyl)amino]cyclohexyl}carbonyl)-L-glutamic acid

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Chemical information

Composition
Formula: C20H38N7O10P / Number of atoms: 76 / Formula weight: 567.53 / Formal charge: 0
Others

3hy4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N5G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HY4
History
Create componentJul 3, 2009
Modify descriptorJun 4, 2011
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

ACDLabs 10.04O=C(O)C(NC(=O)C3CCC(NCC1N(C2C(NC1)NC(NC2O)N)COP(=O)(O)O)CC3)CCC(=O)O
CACTVS 3.341N[CH]1N[CH](O)[CH]2[CH](NC[CH](CN[CH]3CC[CH](CC3)C(=O)N[CH](CCC(O)=O)C(O)=O)N2CO[P](O)(O)=O)N1
OpenEye OEToolkits 1.5.0C1CC(CCC1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNC3C(N2COP(=O)(O)O)C(NC(N3)N)O

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SMILES CANONICAL

CACTVS 3.341N[C@H]1N[C@H](O)[C@@H]2[C@@H](NC[C@H](CN[C@@H]3CC[C@H](CC3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2CO[P](O)(O)=O)N1
OpenEye OEToolkits 1.5.0C1CC(CCC1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC[C@H]2CN[C@@H]3[C@H]([N@@]2COP(=O)(O)O)[C@H](N[C@@H](N3)N)O

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InChI

InChI 1.03InChI=1S/C20H38N7O10P/c21-20-25-16-15(18(31)26-20)27(9-37-38(34,35)36)12(8-23-16)7-22-11-3-1-10(2-4-11)17(30)24-13(19(32)33)5-6-14(28)29/h10-13,15-16,18,20,22-23,25-26,31H,1-9,21H2,(H,24,30)(H,28,29)(H,32,33)(H2,34,35,36)/t10-,11-,12-,13-,15-,16-,18+,20+/m0/s1

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InChIKey

InChI 1.03YEQBTMZGNSUQID-NLSVEUOSSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-({trans-4-[({(2R,4R,4aS,6S,8aS)-2-amino-4-hydroxy-5-[(phosphonooxy)methyl]decahydropteridin-6-yl}methyl)amino]cyclohexyl}carbonyl)-L-glutamic acid
OpenEye OEToolkits 1.5.0(2S)-2-[[4-[[(2R,4R,4aS,5R,6S,8aS)-2-amino-4-hydroxy-5-(phosphonooxymethyl)-2,3,4,4a,6,7,8,8a-octahydro-1H-pteridin-6-yl]methylamino]cyclohexyl]carbonylamino]pentanedioic acid

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PDB entries

Showing all 1 items

PDB-3hy4:
Structure of human MTHFS with N5-iminium phosphate

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