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- ChemComp-L24: [[[2-AMINO-5,6,7,8-TETRAHYDRO-4-HYDROXY-PYRIDO[2,3-D]PYRIMIDIN-6-... -

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Basic information

EntryDatabase: PDB chemical components / ID: L24
NameName: [[[2-amino-5,6,7,8-tetrahydro-4-hydroxy-pyrido[2,3-D]pyrimidin-6-yl]-ethyl]-phenyl]-carbonyl-glutamic acid
Synonyms: LY249543

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Chemical information

Composition
Formula: C21H25N5O6 / Number of atoms: 57 / Formula weight: 443.453 / Formal charge: 0
Others

1dia

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L24 / Model coordinates PDB-ID: 1DIA
History
Create componentDec 14, 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)c1ccc(cc1)CCC3Cc2c(nc(nc2NC3)N)O)CCC(=O)O
CACTVS 3.341Nc1nc(O)c2C[CH](CCc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)CNc2n1
OpenEye OEToolkits 1.5.0c1cc(ccc1CCC2Cc3c(nc(nc3O)N)NC2)C(=O)NC(CCC(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.341Nc1nc(O)c2C[C@H](CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNc2n1
OpenEye OEToolkits 1.5.0c1cc(ccc1CC[C@H]2Cc3c(nc(nc3O)N)NC2)C(=O)N[C@@H](CCC(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12-,15-/m0/s1

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InChIKey

InChI 1.03ZUQBAQVRAURMCL-WFASDCNBSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(4-{2-[(6S)-2-amino-4-hydroxy-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl]ethyl}phenyl)carbonyl]-L-glutamic acid
OpenEye OEToolkits 1.5.0(2S)-2-[[4-[2-[(6S)-2-amino-4-hydroxy-5,6,7,8-tetrahydropyrido[5,6-e]pyrimidin-6-yl]ethyl]phenyl]carbonylamino]pentanedioic acid

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PDB entries

Showing all 1 items

PDB-1dia:
HUMAN METHYLENETETRAHYDROFOLATE DEHYDROGENASE / CYCLOHYDROLASE COMPLEXED WITH NADP AND INHIBITOR LY249543

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