data_DCF
# 
_chem_comp.id                                    DCF 
_chem_comp.name                                  "2'-DEOXYCOFORMYCIN" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H16 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        268.269 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DCF 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1A4L 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
DCF N1   N1   N 0 1 Y N N 72.504 68.757 101.099 1.693  -0.821 -1.421 N1   DCF 1  
DCF C2   C2   C 0 1 Y N N 72.344 69.187 102.336 1.419  -0.589 -0.170 C2   DCF 2  
DCF N3   N3   N 0 1 Y N N 73.534 69.422 102.936 0.195  -0.010 -0.092 N3   DCF 3  
DCF C9   C9   C 0 1 Y N N 73.882 68.717 100.878 0.670  -0.409 -2.195 C9   DCF 4  
DCF C10  C10  C 0 1 Y N N 74.541 69.121 101.997 -0.284 0.108  -1.387 C10  DCF 5  
DCF N4   N4   N 0 1 N N N 75.832 69.011 102.469 -1.483 0.664  -1.679 N4   DCF 6  
DCF C5   C5   C 0 1 N N N 76.796 68.549 101.760 -2.026 0.868  -2.814 C5   DCF 7  
DCF N6   N6   N 0 1 N N N 76.764 68.023 100.528 -1.517 0.532  -4.017 N6   DCF 8  
DCF C7   C7   C 0 1 N N N 75.868 68.376 99.432  -0.108 0.584  -4.353 C7   DCF 9  
DCF C8   C8   C 0 1 N N R 74.431 68.007 99.704  0.658  -0.544 -3.692 C8   DCF 10 
DCF O8   O8   O 0 1 N N N 74.330 66.408 99.778  2.004  -0.534 -4.172 O8   DCF 11 
DCF C2S  C2S  C 0 1 N N N 72.935 71.427 104.435 -1.341 -0.759 1.680  C2S  DCF 12 
DCF C3S  C3S  C 0 1 N N S 71.944 71.034 105.517 -0.791 -0.989 3.111  C3S  DCF 13 
DCF O3S  O3S  O 0 1 N N N 71.654 72.139 106.380 -1.854 -1.242 4.031  O3S  DCF 14 
DCF O5S  O5S  O 0 1 N N N 70.766 68.450 106.294 1.651  1.438  4.685  O5S  DCF 15 
DCF C5S  C5S  C 0 1 N N N 71.746 69.081 107.096 0.997  0.186  4.463  C5S  DCF 16 
DCF C4S  C4S  C 0 1 N N R 72.689 69.950 106.265 -0.100 0.364  3.413  C4S  DCF 17 
DCF O4S  O4S  O 0 1 N N N 73.396 69.207 105.262 0.468  0.747  2.142  O4S  DCF 18 
DCF C1S  C1S  C 0 1 N N R 73.757 70.127 104.209 -0.494 0.404  1.131  C1S  DCF 19 
DCF H2   H2   H 0 1 N N N 71.354 69.329 102.802 2.061  -0.818 0.667  H2   DCF 20 
DCF H5   H5   H 0 1 N N N 77.771 68.611 102.272 -2.988 1.359  -2.812 H5   DCF 21 
DCF HN6  HN6  H 0 1 N N N 76.662 67.016 100.657 -2.135 0.237  -4.704 HN6  DCF 22 
DCF H71  1H7  H 0 1 N N N 75.959 69.457 99.175  0.302  1.537  -4.019 H71  DCF 23 
DCF H72  2H7  H 0 1 N N N 76.218 67.930 98.471  0.004  0.507  -5.434 H72  DCF 24 
DCF H8   H8   H 0 1 N N N 73.776 68.350 98.869  0.193  -1.493 -3.959 H8   DCF 25 
DCF HO8  HO8  H 0 1 N N N 74.682 65.951 99.023  1.959  -0.622 -5.134 HO8  DCF 26 
DCF H2S1 1H2S H 0 0 N N N 72.470 71.846 103.512 -2.393 -0.480 1.719  H2S1 DCF 27 
DCF H2S2 2H2S H 0 0 N N N 73.548 72.326 104.674 -1.204 -1.651 1.069  H2S2 DCF 28 
DCF H3S  H3S  H 0 1 N N N 70.957 70.705 105.114 -0.066 -1.804 3.123  H3S  DCF 29 
DCF HO3  HO3  H 0 1 N N N 71.034 71.893 107.056 -2.297 -2.048 3.732  HO3  DCF 30 
DCF HO5  HO5  H 0 1 N N N 70.179 67.909 106.810 2.334  1.282  5.352  HO5  DCF 31 
DCF H5S1 1H5S H 0 0 N N N 71.278 69.665 107.922 1.724  -0.544 4.109  H5S1 DCF 32 
DCF H5S2 2H5S H 0 0 N N N 72.311 68.337 107.705 0.555  -0.162 5.396  H5S2 DCF 33 
DCF H4S  H4S  H 0 1 N N N 73.398 70.375 107.012 -0.830 1.102  3.744  H4S  DCF 34 
DCF H1S  H1S  H 0 1 N N N 74.824 70.448 104.197 -1.133 1.262  0.923  H1S  DCF 35 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
DCF N1  C2   DOUB Y N 1  
DCF N1  C9   SING Y N 2  
DCF C2  N3   SING Y N 3  
DCF C2  H2   SING N N 4  
DCF N3  C10  SING Y N 5  
DCF N3  C1S  SING N N 6  
DCF C9  C10  DOUB Y N 7  
DCF C9  C8   SING N N 8  
DCF C10 N4   SING N N 9  
DCF N4  C5   DOUB N N 10 
DCF C5  N6   SING N N 11 
DCF C5  H5   SING N N 12 
DCF N6  C7   SING N N 13 
DCF N6  HN6  SING N N 14 
DCF C7  C8   SING N N 15 
DCF C7  H71  SING N N 16 
DCF C7  H72  SING N N 17 
DCF C8  O8   SING N N 18 
DCF C8  H8   SING N N 19 
DCF O8  HO8  SING N N 20 
DCF C2S C3S  SING N N 21 
DCF C2S C1S  SING N N 22 
DCF C2S H2S1 SING N N 23 
DCF C2S H2S2 SING N N 24 
DCF C3S O3S  SING N N 25 
DCF C3S C4S  SING N N 26 
DCF C3S H3S  SING N N 27 
DCF O3S HO3  SING N N 28 
DCF O5S C5S  SING N N 29 
DCF O5S HO5  SING N N 30 
DCF C5S C4S  SING N N 31 
DCF C5S H5S1 SING N N 32 
DCF C5S H5S2 SING N N 33 
DCF C4S O4S  SING N N 34 
DCF C4S H4S  SING N N 35 
DCF O4S C1S  SING N N 36 
DCF C1S H1S  SING N N 37 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
DCF SMILES           ACDLabs              10.04 n2c1c(N=CNCC1O)n(c2)C3OC(C(O)C3)CO                                                                                                
DCF InChI            InChI                1.02b InChI=1/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/f/h12H 
DCF InChIKey         InChI                1.02b FPVKHBSQESCIEP-JMGJDRJUDT                                                                                                         
DCF SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3[C@H](O)CNC=Nc23                                                                                   
DCF SMILES           CACTVS               3.341 OC[CH]1O[CH](C[CH]1O)n2cnc3[CH](O)CNC=Nc23                                                                                        
DCF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO)O)N=CNC[C@H]2O                                                                                 
DCF SMILES           "OpenEye OEToolkits" 1.5.0 c1nc2c(n1C3CC(C(O3)CO)O)N=CNCC2O                                                                                                  
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
DCF "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          
DCF "SYSTEMATIC NAME" "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 
# 
