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- ChemComp-NHR: 2-{4-[2-(2-AMINO-4-HYDROXY-QUINAZOLIN-6-YL)-1-CARBOXY-ETHYL]-BENZ... -

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Basic information

EntryDatabase: PDB chemical components / ID: NHR
NameName: 2-{4-[2-(2-amino-4-hydroxy-quinazolin-6-yl)-1-carboxy-ethyl]-benzoylamino}-pentanedioic acid
Synonyms: (10R)-10-FORMYL-5,8,10-TRIDEAZAFOLIC ACID

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Chemical information

Composition
Formula: C23H22N4O8 / Number of atoms: 57 / Formula weight: 482.443 / Formal charge: 0
Others

1c3e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NHR / Model coordinates PDB-ID: 1C3E
History
Create componentJul 30, 1999
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=C(O)C(NC(=O)c1ccc(cc1)C(C(=O)O)Cc3cc2c(nc(nc2O)N)cc3)CCC(=O)O
CACTVS 3.341Nc1nc(O)c2cc(C[CH](C(O)=O)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)ccc2n1
OpenEye OEToolkits 1.5.0c1cc(ccc1C(Cc2ccc3c(c2)c(nc(n3)N)O)C(=O)O)C(=O)NC(CCC(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.341Nc1nc(O)c2cc(C[C@@H](C(O)=O)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1
OpenEye OEToolkits 1.5.0c1cc(ccc1[C@@H](Cc2ccc3c(c2)c(nc(n3)N)O)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C23H22N4O8/c24-23-26-16-6-1-11(10-15(16)20(31)27-23)9-14(21(32)33)12-2-4-13(5-3-12)19(30)25-17(22(34)35)7-8-18(28)29/h1-6,10,14,17H,7-9H2,(H,25,30)(H,28,29)(H,32,33)(H,34,35)(H3,24,26,27,31)/t14-,17+/m1/s1

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InChIKey

InChI 1.03DAOQLLQRJAXMGY-PBHICJAKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-({4-[(1R)-2-(2-amino-4-hydroxyquinazolin-6-yl)-1-carboxyethyl]phenyl}carbonyl)-L-glutamic acid
OpenEye OEToolkits 1.5.0(2S)-2-[[4-[(2R)-3-(2-amino-4-hydroxy-quinazolin-6-yl)-1-hydroxy-1-oxo-propan-2-yl]phenyl]carbonylamino]pentanedioic acid

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PDB entries

Showing all 1 items

PDB-1c3e:
NEW INSIGHTS INTO INHIBITOR DESIGN FROM THE CRYSTAL STRUCTURE AND NMR STUDIES OF E. COLI GAR TRANSFORMYLATE IN COMPLEX WITH BETA-GAR AND 10-FORMYL-5,8,10-TRIDEAZAFOLIC ACID.

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