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- ChemComp-CF2: 2'-deoxy-5'-O-{[2-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pter... -

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Basic information

EntryDatabase: PDB chemical components / ID: CF2
NameName: 2'-deoxy-5'-O-{[2-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)ethyl]carbamoyl}guanosine

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Chemical information

Composition
Formula: C25H26N10O7 / Number of atoms: 68 / Formula weight: 578.537 / Formal charge: 0
Others

2vkf

Type: non-polymer / Three letter code: CF2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VKF
History
Create componentDec 19, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CCNC(=O)OCC6OC(n5cnc4c5N=C(N)NC4=O)CC6O)C)C
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(CCNC(=O)OC[CH]4O[CH](C[CH]4O)n5cnc6C(=O)NC(=Nc56)N)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CCNC(=O)OCC4C(CC(O4)n5cnc6c5N=C(NC6=O)N)O

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SMILES CANONICAL

CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(CCNC(=O)OC[C@H]4O[C@H](C[C@@H]4O)n5cnc6C(=O)NC(=Nc56)N)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CCNC(=O)OC[C@@H]4[C@H](C[C@@H](O4)n5cnc6c5N=C(NC6=O)N)O

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InChI

InChI 1.03InChI=1S/C25H26N10O7/c1-10-5-12-13(6-11(10)2)34(20-18(29-12)22(38)33-24(39)31-20)4-3-27-25(40)41-8-15-14(36)7-16(42-15)35-9-28-17-19(35)30-23(26)32-21(17)37/h5-6,9,14-16,36H,3-4,7-8H2,1-2H3,(H,27,40)(H,33,38,39)(H3,26,30,32,37)/t14-,15+,16+/m0/s1

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InChIKey

InChI 1.03JIELMHTXDVQHJI-ARFHVFGLSA-N

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SYSTEMATIC NAME

ACDLabs 10.042'-deoxy-5'-O-{[2-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)ethyl]carbamoyl}guanosine
OpenEye OEToolkits 1.5.0[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-oxolan-2-yl]methyl N-[2-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)ethyl]carbamate

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PDB entries

Showing all 1 items

PDB-2vkf:
COMPLEXES OF DODECIN WITH FLAVIN AND FLAVIN-LIKE LIGANDS

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