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- ChemComp-ZZZ: 6-FORMYLTETRAHYDROPTERIN -

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Basic information

EntryDatabase: PDB chemical components / ID: ZZZ
NameName: 6-formyltetrahydropterin
Synonyms: (6S)-2-AMINO-4-OXO-3,4,5,6,7,8-HEXAHYDROPTERIDINE-6-CARBALDEHYDE

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Chemical information

Composition
Formula: C7H9N5O2 / Number of atoms: 23 / Formula weight: 195.179 / Formal charge: 0
Others

2cfi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZZZ / Model coordinates PDB-ID: 2CFI
History
Create componentFeb 21, 2006
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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=CC1NC=2C(=O)NC(=NC=2NC1)N
CACTVS 3.341NC1=NC2=C(N[CH](CN2)C=O)C(=O)N1
OpenEye OEToolkits 1.5.0C1C(NC2=C(N1)N=C(NC2=O)N)C=O

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SMILES CANONICAL

CACTVS 3.341NC1=NC2=C(N[C@H](CN2)C=O)C(=O)N1
OpenEye OEToolkits 1.5.0C1[C@@H](NC2=C(N1)N=C(NC2=O)N)C=O

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InChI

InChI 1.03InChI=1S/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h2-3,10H,1H2,(H4,8,9,11,12,14)/t3-/m1/s1

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InChIKey

InChI 1.03LBARDZPDAYELSB-GSVOUGTGSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(6R)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridine-6-carbaldehyde
OpenEye OEToolkits 1.5.0(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridine-6-carbaldehyde

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PDB entries

Showing all 1 items

PDB-2cfi:
The hydrolase domain of human 10-FTHFD in complex with 6- formyltetrahydropterin

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