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- ChemComp-L37: [[N'-(2,5-DIAMINO-6-HYDROXY-PYRIMIDIN-4-YL)-UREAYL]-PHEN-4-YL]-CA... -

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Basic information

EntryDatabase: PDB chemical components / ID: L37
NameName: [[N'-(2,5-diamino-6-hydroxy-pyrimidin-4-yl)-ureayl]-phen-4-yl]-carbonyl-glutamic acid
Synonyms: LY374571

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Chemical information

Composition
Formula: C17H19N7O7 / Number of atoms: 50 / Formula weight: 433.375 / Formal charge: 0
Others

1dig

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L37 / Model coordinates PDB-ID: 1DIG
History
Create componentDec 15, 1999
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 10.04O=C(O)C(NC(=O)c1ccc(cc1)NC(=O)Nc2nc(nc(O)c2N)N)CCC(=O)O
CACTVS 3.341Nc1nc(O)c(N)c(NC(=O)Nc2ccc(cc2)C(=O)N[CH](CCC(O)=O)C(O)=O)n1
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)Nc2c(c(nc(n2)N)O)N

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SMILES CANONICAL

CACTVS 3.341Nc1nc(O)c(N)c(NC(=O)Nc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)n1
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)Nc2c(c(nc(n2)N)O)N

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InChI

InChI 1.03InChI=1S/C17H19N7O7/c18-11-12(22-16(19)24-14(11)28)23-17(31)20-8-3-1-7(2-4-8)13(27)21-9(15(29)30)5-6-10(25)26/h1-4,9H,5-6,18H2,(H,21,27)(H,25,26)(H,29,30)(H5,19,20,22,23,24,28,31)/t9-/m0/s1

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InChIKey

InChI 1.03SZHRIPFGZWWRKW-VIFPVBQESA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(4-{[(2,5-diamino-6-hydroxypyrimidin-4-yl)carbamoyl]amino}phenyl)carbonyl]-L-glutamic acid
OpenEye OEToolkits 1.5.0(2S)-2-[[4-[(2,5-diamino-6-hydroxy-pyrimidin-4-yl)carbamoylamino]phenyl]carbonylamino]pentanedioic acid

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PDB entries

Showing all 1 items

PDB-1dig:
HUMAN METHYLENETETRAHYDROFOLATE DEHYDROGENASE / CYCLOHYDROLASE COMPLEXED WITH NADP AND INHIBITOR LY374571

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