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- ChemComp-21V: N-(4-{2-[(6S)-2-amino-4-oxo-1,4,5,6,7,8-hexahydropyrido[2,3-d]pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 21V
NameName: N-(4-{2-[(6S)-2-amino-4-oxo-1,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl]ethyl}benzoyl)-L-glutamic acid
Synonyms: 5,10-dideazatetrahydrofolic acid

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Chemical information

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

4m6l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 21V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4M6L
History
Create componentAug 22, 2013
Initial releaseSep 25, 2013
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / Brenda / DrugBank / Nikkaji / PubChem / PubChem_TPharma / 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 12.01O=C(O)C(NC(=O)c1ccc(cc1)CCC3CC=2C(=O)N=C(NC=2NC3)N)CCC(=O)O
CACTVS 3.385NC1=NC(=O)C2=C(NC[CH](CCc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)C2)N1
OpenEye OEToolkits 1.7.6c1cc(ccc1CCC2CC3=C(NC2)NC(=NC3=O)N)C(=O)NC(CCC(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385NC1=NC(=O)C2=C(NC[C@@H](CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C2)N1
OpenEye OEToolkits 1.7.6c1cc(ccc1CC[C@H]2CC3=C(NC2)NC(=NC3=O)N)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 12.01N-(4-{2-[(6S)-2-amino-4-oxo-1,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl]ethyl}benzoyl)-L-glutamic acid
OpenEye OEToolkits 1.7.6(2S)-2-[[4-[2-[(6S)-2-azanyl-4-oxidanylidene-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]phenyl]carbonylamino]pentanedioic acid

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PDB entries

Showing all 2 items

PDB-4m6l:
Crystal structure of human dihydrofolate reductase (DHFR) bound to NADP+ and 5,10-dideazatetrahydrofolic acid

PDB-6ecp:
The human methylenetetrahydrofolate dehydrogenase/cyclohydrolase (FolD) complexed with NADP and inhibitor LY249543

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