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- ChemComp-DCF: 2'-DEOXYCOFORMYCIN -

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Basic information

EntryDatabase: PDB chemical components / ID: DCF
NameName: 2'-deoxycoformycin
Commentanticancer*YM

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Chemical information

Composition
Formula: C11H16N4O4 / Number of atoms: 35 / Formula weight: 268.269 / Formal charge: 0
Others

1a4l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DCF / Model coordinates PDB-ID: 1A4L
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04n2c1c(N=CNCC1O)n(c2)C3OC(C(O)C3)CO
CACTVS 3.341OC[CH]1O[CH](C[CH]1O)n2cnc3[CH](O)CNC=Nc23
OpenEye OEToolkits 1.5.0c1nc2c(n1C3CC(C(O3)CO)O)N=CNCC2O

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SMILES CANONICAL

CACTVS 3.341OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3[C@H](O)CNC=Nc23
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO)O)N=CNC[C@H]2O

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InChI

InChI 1.03InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1

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InChIKey

InChI 1.03FPVKHBSQESCIEP-JQCXWYLXSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(8R)-3-(2-deoxy-beta-D-erythro-pentofuranosyl)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol
OpenEye OEToolkits 1.5.0(8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-6H-imidazo[4,5-f][1,3]diazepin-8-ol

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PDB entries

Showing all 6 items

PDB-1a4l:
ADA STRUCTURE COMPLEXED WITH DEOXYCOFORMYCIN AT PH 7.0

PDB-2pgr:
Crystal structure of adenosine deaminase from Plasmodium vivax in complex with pentostatin

PDB-6n91:
Crystal Structure of Adenosine Deaminase from Vibrio cholerae Complexed with Pentostatin (Deoxycoformycin)

PDB-6n9m:
Crystal Structure of Adenosine Deaminase from Salmonella typhimurium with Pentostatin (Deoxycoformycin)

PDB-9ntg:
Helix pomatia AMP deaminase (HPAMPD) in complex with Pentostatin

PDB-9ntj:
Chimeric Adenosine deaminase growth factor (ADGF) in complex with pentostatin

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