ChemComp-R6F: methopterin

Basic information

• Entry: Database: PDB chemical components / ID: R6F
• Name: Name: methopterin; Synonyms: N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl](methyl)amino}benzoyl)-L-glutamic acid; 10-methylfolic acid

Chemical information

Composition

Formula: C₂₀H₂₁N₇O₆ / Number of atoms: 54 / Formula weight: 455.424 / Formal charge: 0

Others

8dai

Type: non-polymer / PDB classification: HETAIN / Three letter code: R6F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8DAI

History

Create component	Jun 21, 2022
Initial release	Jun 21, 2023
Modify name	Nov 2, 2023

• External links: UniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: O=C(O)C(CCC(=O)O)NC(=O)c1ccc(cc1)N(C)Cc1cnc2N=C(N)NC(=O)c2n1
• CACTVS 3.385: CN(Cc1cnc2N=C(N)NC(=O)c2n1)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O
• OpenEye OEToolkits 2.0.7: CN(Cc1cnc2c(n1)C(=O)NC(=N2)N)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O

SMILES CANONICAL

• CACTVS 3.385: CN(Cc1cnc2N=C(N)NC(=O)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O
• OpenEye OEToolkits 2.0.7: CN(Cc1cnc2c(n1)C(=O)NC(=N2)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O

InChI

• InChI 1.06: InChI=1S/C20H21N7O6/c1-27(9-11-8-22-16-15(23-11)18(31)26-20(21)25-16)12-4-2-10(3-5-12)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,8,13H,6-7,9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,21,22,25,26,31)/t13-/m0/s1

InChIKey

• InChI 1.06: HLIXOCXUWGDBNP-ZDUSSCGKSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl](methyl)amino}benzoyl)-L-glutamic acid
• OpenEye OEToolkits 2.0.7: (2~{S})-2-[[4-[(2-azanyl-4-oxidanylidene-3~{H}-pteridin-6-yl)methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid

PDB entries

Showing all 1 items

PDB-8dai:
E. coli DHFR complex with NADP+ and 10-methylfolate