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- ChemComp-FGD: N-(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)methyl]amino}ben... -

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Basic information

EntryDatabase: PDB chemical components / ID: FGD
NameName: N-(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)methyl]amino}benzene-1-carbonyl)-D-glutamic acid

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Chemical information

Composition
Formula: C21H21N5O6 / Number of atoms: 53 / Formula weight: 439.421 / Formal charge: 0
Others

6cul

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FGD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CUL
History
Create componentMar 29, 2018
Initial releaseFeb 6, 2019
External linksUniChem / ChemSpider / 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 12.01c1c(ccc(c1)NCc2cc3c(cc2)NC(N)=NC3=O)C(NC(C(=O)O)CCC(=O)O)=O
CACTVS 3.385NC1=NC(=O)c2cc(CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)ccc2N1
OpenEye OEToolkits 2.0.6c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCc2ccc3c(c2)C(=O)N=C(N3)N

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SMILES CANONICAL

CACTVS 3.385NC1=NC(=O)c2cc(CNc3ccc(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O)ccc2N1
OpenEye OEToolkits 2.0.6c1cc(ccc1C(=O)N[C@H](CCC(=O)O)C(=O)O)NCc2ccc3c(c2)C(=O)N=C(N3)N

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InChI

InChI 1.03InChI=1S/C21H21N5O6/c22-21-25-15-6-1-11(9-14(15)19(30)26-21)10-23-13-4-2-12(3-5-13)18(29)24-16(20(31)32)7-8-17(27)28/h1-6,9,16,23H,7-8,10H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,25,26,30)/t16-/m1/s1

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InChIKey

InChI 1.03UQFCLENKCDVITL-MRXNPFEDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)methyl]amino}benzene-1-carbonyl)-D-glutamic acid
OpenEye OEToolkits 2.0.6(2~{R})-2-[[4-[(2-azanyl-4-oxidanylidene-1~{H}-quinazolin-6-yl)methylamino]phenyl]carbonylamino]pentanedioic acid

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PDB entries

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PDB-6cul:
PvdF of pyoverdin biosynthesis is a structurally unique N10-formyltetrahydrofolate-dependent formyltransferase

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