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- ChemComp-NPR: 2-AMINO-7,8-DIHYDRO-6-(1,2,3-TRIHYDROXYPROPYL)-4(1H)-PTERIDINONE -

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Basic information

EntryDatabase: PDB chemical components / ID: NPR
NameName: 2-amino-7,8-dihydro-6-(1,2,3-trihydroxypropyl)-4(1H)-pteridinone
Synonyms: 7,8-DIHYDRONEOPTERIN

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Chemical information

Composition
Formula: C9H13N5O4 / Number of atoms: 31 / Formula weight: 255.231 / Formal charge: 0
Others

1u68

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NPR / Model coordinates PDB-ID: 1U68
History
Create componentDec 19, 2003
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / HMDB / Nikkaji / PubChem / Rhea / 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=C1N=C(NC=2NCC(=NC1=2)C(O)C(O)CO)N
CACTVS 3.341NC1=NC(=O)C2=C(NCC(=N2)[CH](O)[CH](O)CO)N1
OpenEye OEToolkits 1.5.0C1C(=NC2=C(N1)NC(=NC2=O)N)C(C(CO)O)O

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SMILES CANONICAL

CACTVS 3.341NC1=NC(=O)C2=C(NCC(=N2)[C@H](O)[C@@H](O)CO)N1
OpenEye OEToolkits 1.5.0C1C(=NC2=C(N1)NC(=NC2=O)N)[C@@H]([C@@H](CO)O)O

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InChI

InChI 1.03InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6-/m0/s1

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InChIKey

InChI 1.03YQIFAMYNGGOTFB-NJGYIYPDSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-amino-6-[(1S,2S)-1,2,3-trihydroxypropyl]-7,8-dihydropteridin-4(1H)-one
OpenEye OEToolkits 1.5.02-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-7,8-dihydro-1H-pteridin-4-one

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PDB entries

Showing all 5 items

PDB-1u68:
DHNA 7,8 DIHYDRONEOPTERIN COMPLEX

PDB-7su4:
Dihydroneopterin aldolase (DHNA) Tyr53Phe from Yersinia pestis co-crystallized with 7,8-dihydroneopterin

PDB-7su6:
DIHYDRONEOPTERIN ALDOLASE (DHNA) Lys98Ala FROM YERSINIA PESTIS CO-CRYSTALLIZED with 7,8-dihydroneopterin

PDB-7wii:
The THF-II riboswitch bound to NPR

PDB-8xzm:
Crystal structure of folE riboswitch with DHN

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