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- ChemComp-22D: 4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoic acid -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 22D
NameName: 4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoic acid

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Chemical information

Composition
Formula: C14H12N6O3 / Number of atoms: 35 / Formula weight: 312.283 / Formal charge: 0
Others

4mcr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 22D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MCR
History
Create componentAug 22, 2013
Initial releaseApr 8, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / HMDB / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / 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 12.01O=C(O)c1ccc(cc1)NCc3nc2c(N=C(N)NC2=O)nc3
CACTVS 3.385NC1=Nc2ncc(CNc3ccc(cc3)C(O)=O)nc2C(=O)N1
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)O)NCc2cnc3c(n2)C(=O)NC(=N3)N

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SMILES CANONICAL

CACTVS 3.385NC1=Nc2ncc(CNc3ccc(cc3)C(O)=O)nc2C(=O)N1
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)O)NCc2cnc3c(n2)C(=O)NC(=N3)N

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InChI

InChI 1.03InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)

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InChIKey

InChI 1.03JOAQINSXLLMRCV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoic acid
OpenEye OEToolkits 1.7.64-[(2-azanyl-4-oxidanylidene-3H-pteridin-6-yl)methylamino]benzoic acid

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PDB entries

Showing all 1 items

PDB-6ofw:
Dihydropteroate synthase from Xanthomonas albilineans in complex with 7,8-dihydropteroate

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