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- ChemComp-BIO: BIOPTERIN -

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Basic information

EntryDatabase: PDB chemical components / ID: BIO
NameName: biopterin

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Chemical information

Composition
Formula: C9H11N5O3 / Number of atoms: 28 / Formula weight: 237.215 / Formal charge: 0
Others

1b66

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BIO / Model coordinates PDB-ID: 1B66
History
Create componentJul 8, 1999
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=C1c2nc(cnc2N=C(N1)N)C(O)C(O)C
CACTVS 3.341C[CH](O)[CH](O)c1cnc2N=C(N)NC(=O)c2n1
OpenEye OEToolkits 1.5.0CC(C(c1cnc2c(n1)C(=O)NC(=N2)N)O)O

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SMILES CANONICAL

CACTVS 3.341C[C@@H](O)[C@@H](O)c1cnc2N=C(N)NC(=O)c2n1
OpenEye OEToolkits 1.5.0C[C@H]([C@H](c1cnc2c(n1)C(=O)NC(=N2)N)O)O

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InChI

InChI 1.03InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6-/m1/s1

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InChIKey

InChI 1.03LHQIJBMDNUYRAM-AWFVSMACSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-amino-6-[(1S,2R)-1,2-dihydroxypropyl]pteridin-4(3H)-one
OpenEye OEToolkits 1.5.02-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-3H-pteridin-4-one

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PDB entries

Showing all 6 items

PDB-1b66:
6-PYRUVOYL TETRAHYDROPTERIN SYNTHASE

PDB-1sep:
MOUSE SEPIAPTERIN REDUCTASE COMPLEXED WITH NADP AND SEPIAPTERIN

PDB-1y13:
Structural Analysis of Plasmodium falciparum 6-pyruvoyl tetrahydropterin synthase (PTPS)

PDB-2a0s:
Crystal structure of 6-pyruvoyl tetrahydropterin synthase (PTPS) from Plasmodium vivax at 2.2 A resolution

PDB-2bd0:
Chlorobium tepidum Sepiapterin Reductase complexed with NADP and Sepiapterin

PDB-3qna:
Crystal structure of a 6-pyruvoyltetrahydropterin synthase homologue from Esherichia coli complexed sepiapterin

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