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- ChemComp-KMK: methyl 1-[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-(3-oxidanylprop... -

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Basic information

EntryDatabase: PDB chemical components / ID: KMK
NameName: methyl 1-[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-(3-oxidanylpropyl)amino]phenyl]carbonylpiperidine-4-carboxylate

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Chemical information

Composition
Formula: C24H30N8O4 / Number of atoms: 66 / Formula weight: 494.546 / Formal charge: 0
Others

6rx6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KMK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RX6
History
Create componentJun 7, 2019
Initial releaseJul 15, 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

CACTVS 3.385COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)N(CCCO)Cc3cnc4nc(N)nc(N)c4n3
OpenEye OEToolkits 2.0.7COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)N(CCCO)Cc3cnc4c(n3)c(nc(n4)N)N

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SMILES CANONICAL

CACTVS 3.385COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)N(CCCO)Cc3cnc4nc(N)nc(N)c4n3
OpenEye OEToolkits 2.0.7COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)N(CCCO)Cc3cnc4c(n3)c(nc(n4)N)N

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InChI

InChI 1.03InChI=1S/C24H30N8O4/c1-36-23(35)16-7-10-31(11-8-16)22(34)15-3-5-18(6-4-15)32(9-2-12-33)14-17-13-27-21-19(28-17)20(25)29-24(26)30-21/h3-6,13,16,33H,2,7-12,14H2,1H3,(H4,25,26,27,29,30)

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InChIKey

InChI 1.03NKRKEQBTIYLTPA-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-6rx6:
Trypanosoma brucei PTR1 (TbPTR1) in complex with inhibitor 4 (NMT-C0026)

PDB-6rxc:
Leishmania major pteridine reductase 1 (LmPTR1) in complex with inhibitor 4 (NMT-C0026)

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