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- ChemComp-NEU: L-NEOPTERIN -

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Basic information

EntryDatabase: PDB chemical components / ID: NEU
NameName: L-neopterin
Synonyms: 2-AMINO-6-((1S,2R)-1,2,3-TRIHYDROXYPROPYL)PTERIDIN-4(3H)-ONE

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Chemical information

Composition
Formula: C9H11N5O4 / Number of atoms: 29 / Formula weight: 253.215 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: NEU
History
Create componentAug 20, 2004
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / ChemicalBook / DrugBank / KEGG_Ligand / NMRShiftDB / Nikkaji / PubChem / SureChEMBL / 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=C1c2nc(cnc2N=C(N1)N)C(O)C(O)CO
CACTVS 3.341NC1=Nc2ncc(nc2C(=O)N1)[CH](O)[CH](O)CO
OpenEye OEToolkits 1.5.0c1c(nc2c(n1)N=C(NC2=O)N)C(C(CO)O)O

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SMILES CANONICAL

CACTVS 3.341NC1=Nc2ncc(nc2C(=O)N1)[C@H](O)[C@H](O)CO
OpenEye OEToolkits 1.5.0c1c(nc2c(n1)N=C(NC2=O)N)[C@@H]([C@@H](CO)O)O

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InChI

InChI 1.03InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6+/m1/s1

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InChIKey

InChI 1.03BMQYVXCPAOLZOK-XINAWCOVSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 5 items

PDB-2nm2:
Crystal structure of dihydroneopterin aldolase from S. aureus in complex with (1S,2R)-neopterin at 1.50 Angstrom resolution

PDB-2o90:
Atomic resolution crystal structure of E.coli dihydroneopterin aldolase in complex with neopterin

PDB-5f3m:
Crystal structure of dihydroneopterin aldolase from Bacillus anthracis complexed with L-neopterin at 1.5 Angstroms resolution .

PDB-7kp2:
High Resolution Crystal Structure of Putative Pterin Binding Protein (PruR) from Vibrio cholerae O1 biovar El Tor str. N16961 in Complex with Neopterin

PDB-7rkb:
Crystal Structure of Putative Pterin Binding Protein (PruR) from Klebsiella pneumoniae in Complex with Neopterin

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