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- ChemComp-L34: 4-(7-AMINO-9-HYDROXY-1-OXO-3,3A,4,5-TETRAHYDRO-2,5,6,8,9B-PENTAAZ... -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: L34
NameName: 4-(7-amino-9-hydroxy-1-oxo-3,3A,4,5-tetrahydro-2,5,6,8,9B-pentaaza-cyclopenta[A]naphthalen-2-yl)-phenylcarbonyl-glutami
Synonyms: LY345899

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Chemical information

Composition
Formula: C20H21N7O7 / Number of atoms: 55 / Formula weight: 471.423 / Formal charge: 0
Others

1dib

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L34 / Model coordinates PDB-ID: 1DIB
History
Create componentDec 15, 1999
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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)c4ccc(N3C(=O)N2c1c(nc(nc1O)N)NCC2C3)cc4)CCC(=O)O
CACTVS 3.341Nc1nc(O)c2N3[CH](CNc2n1)CN(C3=O)c4ccc(cc4)C(=O)N[CH](CCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)N2CC3CNc4c(c(nc(n4)N)O)N3C2=O

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SMILES CANONICAL

CACTVS 3.341Nc1nc(O)c2N3[C@H](CNc2n1)CN(C3=O)c4ccc(cc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N2C[C@H]3CNc4c(c(nc(n4)N)O)N3C2=O

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InChI

InChI 1.03InChI=1S/C20H21N7O7/c21-19-24-15-14(17(31)25-19)27-11(7-22-15)8-26(20(27)34)10-3-1-9(2-4-10)16(30)23-12(18(32)33)5-6-13(28)29/h1-4,11-12H,5-8H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t11-,12+/m1/s1

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InChIKey

InChI 1.03JSNFRYBHBVDHSG-NEPJUHHUSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-({4-[(6aR)-3-amino-1-hydroxy-9-oxo-5,6,6a,7-tetrahydroimidazo[1,5-f]pteridin-8(9H)-yl]phenyl}carbonyl)-L-glutamic acid
OpenEye OEToolkits 1.5.0(2S)-2-[[4-[(6aR)-3-amino-1-hydroxy-9-oxo-5,6,6a,7-tetrahydroimidazo[3,4-f]pteridin-8-yl]phenyl]carbonylamino]pentanedioic acid

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PDB entries

Showing all 3 items

PDB-1dib:
HUMAN METHYLENETETRAHYDROFOLATE DEHYDROGENASE / CYCLOHYDROLASE COMPLEXED WITH NADP AND INHIBITOR LY345899

PDB-4b4v:
Crystal structure of Acinetobacter baumannii N5, N10- methylenetetrahydrofolate dehydrogenase-cyclohydrolase (FolD) complexed with NADP cofactor and inhibitor LY354899

PDB-5tc4:
Crystal structure of human mitochondrial methylenetetrahydrofolate dehydrogenase-cyclohydrolase (MTHFD2) in complex with LY345899 and cofactors

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