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- ChemComp-6DD: N-(4-{[(2-amino-4-hydroxyquinazolin-6-yl)methyl](formyl)amino}ben... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6DD
NameName: N-(4-{[(2-amino-4-hydroxyquinazolin-6-yl)methyl](formyl)amino}benzoyl)-L-glutamic acid

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Chemical information

Composition
Formula: C22H21N5O7 / Number of atoms: 55 / Formula weight: 467.431 / Formal charge: 0
Others

4tts

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6DD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4TTS
History
Create componentJul 1, 2014
Modify descriptorSep 5, 2014
Initial releaseApr 15, 2015
External linksUniChem / ChemSpider / 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)C(NC(=O)c1ccc(cc1)N(C=O)Cc3cc2c(nc(nc2O)N)cc3)CCC(=O)O
CACTVS 3.385Nc1nc(O)c2cc(CN(C=O)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)ccc2n1
OpenEye OEToolkits 1.9.2c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)N(Cc2ccc3c(c2)c(nc(n3)N)O)C=O

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SMILES CANONICAL

CACTVS 3.385Nc1nc(O)c2cc(CN(C=O)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1
OpenEye OEToolkits 1.9.2c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N(Cc2ccc3c(c2)c(nc(n3)N)O)C=O

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InChI

InChI 1.03InChI=1S/C22H21N5O7/c23-22-25-16-6-1-12(9-15(16)20(32)26-22)10-27(11-28)14-4-2-13(3-5-14)19(31)24-17(21(33)34)7-8-18(29)30/h1-6,9,11,17H,7-8,10H2,(H,24,31)(H,29,30)(H,33,34)(H3,23,25,26,32)/t17-/m0/s1

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InChIKey

InChI 1.03QHUBQNFYSLRYQG-KRWDZBQOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(4-{[(2-amino-4-hydroxyquinazolin-6-yl)methyl](formyl)amino}benzoyl)-L-glutamic acid
OpenEye OEToolkits 1.9.2(2S)-2-[[4-[(2-azanyl-4-oxidanyl-quinazolin-6-yl)methyl-methanoyl-amino]phenyl]carbonylamino]pentanedioic acid

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PDB entries

Showing all 2 items

PDB-4tt8:
Crystal structure of the hydrolase domain of 10-formyltetrahydrofolate dehydrogenase (wild-type) complex with 10-formyl-5,8-dideazafolate

PDB-4tts:
Crystal structure of the hydrolase domain of 10-formyltetrahydrofolate dehydrogenase (Y200A) complex with 10-formyl-5,8-dideazafolate

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