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- ChemComp-87Y: 7,8-DIHYDRO-6-HYDROXYMETHYL-7-METHYL-7-[2-PHENYLETHYL]-PTERIN -

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Basic information

EntryDatabase: PDB chemical components / ID: 87Y
NameName: 7,8-dihydro-6-hydroxymethyl-7-methyl-7-[2-phenylethyl]-pterin
Synonyms: 2-AMINO-6-HYDROXYMETHYL-7-METHYL-7-PHENETHYL-7,8-DIHYDRO-3H-PTERIDIN-4-ONE;

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Chemical information

Composition
Formula: C16H19N5O2 / Number of atoms: 42 / Formula weight: 313.354 / Formal charge: 0
Others

1dy3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 87Y / Model coordinates PDB-ID: 1DY3
History
Create componentJan 24, 2000
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / DrugBank / 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=C1C=2N=C(CO)C(NC=2N=C(N1)N)(CCc3ccccc3)C
CACTVS 3.341C[C]1(CCc2ccccc2)NC3=C(N=C1CO)C(=O)NC(=N3)N
OpenEye OEToolkits 1.5.0CC1(C(=NC2=C(N1)N=C(NC2=O)N)CO)CCc3ccccc3

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SMILES CANONICAL

CACTVS 3.341C[C@@]1(CCc2ccccc2)NC3=C(N=C1CO)C(=O)NC(=N3)N
OpenEye OEToolkits 1.5.0C[C@@]1(C(=NC2=C(N1)N=C(NC2=O)N)CO)CCc3ccccc3

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InChI

InChI 1.03InChI=1S/C16H19N5O2/c1-16(8-7-10-5-3-2-4-6-10)11(9-22)18-12-13(21-16)19-15(17)20-14(12)23/h2-6,22H,7-9H2,1H3,(H4,17,19,20,21,23)/t16-/m0/s1

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InChIKey

InChI 1.03XMFJTCGUDFSWSW-INIZCTEOSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(7S)-2-amino-6-(hydroxymethyl)-7-methyl-7-(2-phenylethyl)-7,8-dihydropteridin-4(3H)-one
OpenEye OEToolkits 1.5.0(7S)-2-amino-6-(hydroxymethyl)-7-methyl-7-phenethyl-3,8-dihydropteridin-4-one

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PDB entries

Showing all 1 items

PDB-1dy3:
Ternary complex of 7,8-dihydro-6-hydroxymethylpterinpyrophosphokinase from Escherichia coli with ATP and a substrate analogue.

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