Chemical Components in the PDB

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DCF : Summary

Code

DCF

One-letter code

X

Molecule name

2'-DEOXYCOFORMYCIN

Systematic names

ProgramVersionName
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

Formula

C11 H16 N4 O4

Formal charge

0

Molecular weight

268.269 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n2c1c(N=CNCC1O)n(c2)C3OC(C(O)C3)CO
SMILES CACTVS 3.341 OC[CH]1O[CH](C[CH]1O)n2cnc3[CH](O)CNC=Nc23
SMILES OpenEye OEToolkits 1.5.0 c1nc2c(n1C3CC(C(O3)CO)O)N=CNCC2O
Canonical SMILES CACTVS 3.341 OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3[C@H](O)CNC=Nc23
Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO)O)N=CNC[C@H]2O

IUPAC InChI

InChI=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

IUPAC InChI key

FPVKHBSQESCIEP-JQCXWYLXSA-N
DCF

wwPDB Information

Atom count

35 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned