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- ChemComp-J1F: ((2-(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-car... -

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Basic information

EntryDatabase: PDB chemical components / ID: J1F
NameName: ((2-(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carboxamido)-N-(2-((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)amino)-2-oxoethyl)acetamido)methyl)phosphonic acid
Synonyms: 5'-{[N-(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)glycyl-N-(phosphonomethyl)glycyl]amino}-5'-deoxyadenosine

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Chemical information

Composition
Formula: C24H32N13O10P / Number of atoms: 80 / Formula weight: 693.566 / Formal charge: 0
Others

6an4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J1F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6AN4
History
Create componentAug 17, 2017
Initial releaseAug 15, 2018
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / PubChem / 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 12.01C(N(CC(NCC3C(C(C(n2cnc1c(ncnc12)N)O3)O)O)=O)C(=O)CNC(C=5C(C)(C)NC4=C(C(=O)NC(=N4)N)N=5)=O)P(O)(O)=O
CACTVS 3.385CC1(C)NC2=C(N=C1C(=O)NCC(=O)N(CC(=O)NC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C[P](O)(O)=O)C(=O)NC(=N2)N
OpenEye OEToolkits 2.0.6CC1(C(=NC2=C(N1)N=C(NC2=O)N)C(=O)NCC(=O)N(CC(=O)NCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)CP(=O)(O)O)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)NC2=C(N=C1C(=O)NCC(=O)N(CC(=O)NC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C[P](O)(O)=O)C(=O)NC(=N2)N
OpenEye OEToolkits 2.0.6CC1(C(=NC2=C(N1)N=C(NC2=O)N)C(=O)NCC(=O)N(CC(=O)NC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)CP(=O)(O)O)C

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InChI

InChI 1.03InChI=1S/C24H32N13O10P/c1-24(2)16(32-13-18(35-24)33-23(26)34-20(13)42)21(43)28-4-11(39)36(8-48(44,45)46)5-10(38)27-3-9-14(40)15(41)22(47-9)37-7-31-12-17(25)29-6-30-19(12)37/h6-7,9,14-15,22,40-41H,3-5,8H2,1-2H3,(H,27,38)(H,28,43)(H2,25,29,30)(H2,44,45,46)(H4,26,33,34,35,42)/t9-,14-,15-,22-/m1/s1

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InChIKey

InChI 1.03IHZBIHWJVSGIOO-MDNHXVGFSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-{[N-(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)glycyl-N-(phosphonomethyl)glycyl]amino}-5'-deoxyadenosine
OpenEye OEToolkits 2.0.6[[2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-2-oxidanylidene-ethyl]-[2-[(2-azanyl-7,7-dimethyl-4-oxidanylidene-3,8-dihydropteridin-6-yl)carbonylamino]ethanoyl]amino]methylphosphonic acid

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PDB entries

Showing all 1 items

PDB-6an4:
Crystal structure of Escherichia coli HPPK in complex with bisubstrate analogue inhibitor HP-39 (J1F)

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