data_6MI
# 
_chem_comp.id                                    6MI 
_chem_comp.name                                  "6-METHYL-8-(2-DEOXY-RIBOFURANOSYL)ISOXANTHOPTERIDINE" 
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C12 H16 N5 O8 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-06-03 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        389.258 
_chem_comp.one_letter_code                       N 
_chem_comp.three_letter_code                     6MI 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1PGZ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
6MI P      P    P 0 1 N N N 50.446 46.264 -189.319 -0.750 -6.404 -1.622 P      6MI 1  
6MI O1P    O1P  O 0 1 N N N 49.598 47.159 -190.145 -1.713 -6.948 -2.636 O1P    6MI 2  
6MI O2P    O2P  O 0 1 N N N 50.081 44.892 -188.891 -0.966 -6.934 -0.110 O2P    6MI 3  
6MI O3P    O3P  O 0 1 N Y N ?      ?      ?        0.807  -6.734 -1.913 O3P    6MI 4  
6MI "O5'"  O5*  O 0 1 N N N 51.641 46.955 -188.559 -0.755 -4.792 -1.469 "O5'"  6MI 5  
6MI N1M    N1M  N 0 1 N N N 54.758 49.871 -188.796 0.357  0.047  -2.550 N1M    6MI 6  
6MI C2M    C2M  C 0 1 N N N 53.652 50.643 -189.239 -1.011 -0.015 -2.795 C2M    6MI 7  
6MI O2M    O2M  O 0 1 N N N 52.560 50.547 -188.667 -1.806 -0.843 -2.369 O2M    6MI 8  
6MI C3M    C3M  C 0 1 N N N 53.803 51.520 -190.339 -1.546 1.074  -3.690 C3M    6MI 9  
6MI N4M    N4M  N 0 1 N N N 55.071 51.605 -190.978 -0.794 1.998  -4.194 N4M    6MI 10 
6MI C4A    C4A  C 0 1 N N N 56.177 50.839 -190.543 0.541  1.971  -3.890 C4A    6MI 11 
6MI C8A    C8A  C 0 1 N N N 56.037 49.953 -189.438 1.145  1.055  -3.104 C8A    6MI 12 
6MI N8M    N8M  N 0 1 N N N 57.156 49.196 -189.022 2.505  1.167  -2.895 N8M    6MI 13 
6MI C7M    C7M  C 0 1 N N N 58.410 49.301 -189.681 3.245  2.175  -3.459 C7M    6MI 14 
6MI N7M    N7M  N 0 1 N N N 59.445 48.579 -189.271 4.578  2.128  -3.142 N7M    6MI 15 
6MI N6M    N6M  N 0 1 N N N 58.535 50.181 -190.772 2.732  3.096  -4.228 N6M    6MI 16 
6MI C5M    C5M  C 0 1 N N N 57.417 50.942 -191.195 1.376  3.073  -4.502 C5M    6MI 17 
6MI O5M    O5M  O 0 1 N N N 57.571 51.705 -192.161 0.832  3.911  -5.218 O5M    6MI 18 
6MI C3I    C3I  C 0 1 N N N 52.655 52.369 -190.810 -3.018 1.057  -3.992 C3I    6MI 19 
6MI "C2'"  C2*  C 0 1 N N N 54.486 49.166 -186.214 0.898  -0.584 -0.238 "C2'"  6MI 20 
6MI "C5'"  C5*  C 0 1 N N N 52.522 46.206 -187.718 0.126  -4.199 -0.531 "C5'"  6MI 21 
6MI "C4'"  C4*  C 0 1 N N R 53.558 47.168 -187.192 -0.063 -2.694 -0.571 "C4'"  6MI 22 
6MI "O4'"  O4*  O 0 1 N N N 54.700 47.550 -187.971 0.282  -2.195 -1.874 "O4'"  6MI 23 
6MI "C1'"  C1*  C 0 1 N N R 54.795 48.921 -187.693 0.967  -0.942 -1.712 "C1'"  6MI 24 
6MI "C3'"  C3*  C 0 1 N N R 53.526 48.014 -185.914 0.828  -1.948 0.407  "C3'"  6MI 25 
6MI "O3'"  O3*  O 0 1 N N N 52.771 47.796 -184.698 0.257  -1.902 1.698  "O3'"  6MI 26 
6MI HOP2   2HOP H 0 0 N N N 50.623 44.319 -188.362 -1.067 -7.898 0.046  HOP2   6MI 27 
6MI HOP3   3HOP H 0 0 N N N 0.542  -0.572 0.528    1.063  -7.654 -2.137 HOP3   6MI 28 
6MI H8M    H8M  H 0 1 N N N 56.885 48.212 -189.017 2.946  0.473  -2.304 H8M    6MI 29 
6MI H7M1   1H7M H 0 0 N N N 60.345 48.654 -189.744 4.947  1.278  -2.781 H7M1   6MI 30 
6MI H7M2   2H7M H 0 0 N N N 59.168 47.597 -189.263 5.125  2.945  -3.285 H7M2   6MI 31 
6MI H3I1   1H3I H 0 0 N N N 52.774 53.060 -191.676 -3.544 1.656  -3.254 H3I1   6MI 32 
6MI H3I2   2H3I H 0 0 N N N 51.788 51.698 -191.016 -3.381 0.033  -3.960 H3I2   6MI 33 
6MI H3I3   3H3I H 0 0 N N N 52.281 52.961 -189.942 -3.186 1.467  -4.985 H3I3   6MI 34 
6MI "H2'1" 1H2* H 0 0 N N N 55.375 49.232 -185.545 0.000  0.000  -0.000 "H2'1" 6MI 35 
6MI "H2'2" 2H2* H 0 0 N N N 54.101 50.183 -185.969 1.757  0.007  0.096  "H2'2" 6MI 36 
6MI "H5'1" 1H5* H 0 0 N N N 51.989 45.652 -186.910 -0.103 -4.579 0.466  "H5'1" 6MI 37 
6MI "H5'2" 2H5* H 0 0 N N N 52.967 45.320 -188.229 1.153  -4.455 -0.793 "H5'2" 6MI 38 
6MI "H4'"  H4*  H 0 1 N N N 53.086 46.206 -186.882 -1.122 -2.471 -0.394 "H4'"  6MI 39 
6MI "H1'"  H1*  H 0 1 N N N 55.767 49.465 -187.727 2.001  -1.076 -2.046 "H1'"  6MI 40 
6MI "H3'"  H3*  H 0 1 N N N 52.920 47.771 -185.009 1.826  -2.396 0.468  "H3'"  6MI 41 
6MI H3T    H3T  H 0 1 N Y N 52.174 47.080 -184.511 -0.361 -1.155 1.701  H3T    6MI 42 
# 
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 
6MI P     O1P    DOUB N N 1  
6MI P     O2P    SING N N 2  
6MI P     O3P    SING N N 3  
6MI P     "O5'"  SING N N 4  
6MI O2P   HOP2   SING N N 5  
6MI O3P   HOP3   SING N N 6  
6MI "O5'" "C5'"  SING N N 7  
6MI N1M   C2M    SING N N 8  
6MI N1M   C8A    SING N N 9  
6MI N1M   "C1'"  SING N N 10 
6MI C2M   O2M    DOUB N N 11 
6MI C2M   C3M    SING N N 12 
6MI C3M   N4M    DOUB N N 13 
6MI C3M   C3I    SING N N 14 
6MI N4M   C4A    SING N N 15 
6MI C4A   C8A    DOUB N N 16 
6MI C4A   C5M    SING N N 17 
6MI C8A   N8M    SING N N 18 
6MI N8M   C7M    SING N N 19 
6MI N8M   H8M    SING N N 20 
6MI C7M   N7M    SING N N 21 
6MI C7M   N6M    DOUB N N 22 
6MI N7M   H7M1   SING N N 23 
6MI N7M   H7M2   SING N N 24 
6MI N6M   C5M    SING N N 25 
6MI C5M   O5M    DOUB N N 26 
6MI C3I   H3I1   SING N N 27 
6MI C3I   H3I2   SING N N 28 
6MI C3I   H3I3   SING N N 29 
6MI "C2'" "C1'"  SING N N 30 
6MI "C2'" "C3'"  SING N N 31 
6MI "C2'" "H2'1" SING N N 32 
6MI "C2'" "H2'2" SING N N 33 
6MI "C5'" "C4'"  SING N N 34 
6MI "C5'" "H5'1" SING N N 35 
6MI "C5'" "H5'2" SING N N 36 
6MI "C4'" "O4'"  SING N N 37 
6MI "C4'" "C3'"  SING N N 38 
6MI "C4'" "H4'"  SING N N 39 
6MI "O4'" "C1'"  SING N N 40 
6MI "C1'" "H1'"  SING N N 41 
6MI "C3'" "O3'"  SING N N 42 
6MI "C3'" "H3'"  SING N N 43 
6MI "O3'" H3T    SING N N 44 
# 
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 
6MI SMILES           ACDLabs              10.04 "O=C2N=C(N)NC=1N(C(=O)C(=NC=12)C)C3OC(C(O)C3)COP(=O)(O)O"                                                                                                                            
6MI InChI            InChI                1.02b "InChI=1/C12H16N5O8P/c1-4-11(20)17(9-8(14-4)10(19)16-12(13)15-9)7-2-5(18)6(25-7)3-24-26(21,22)23/h5-7,18H,2-3H2,1H3,(H2,21,22,23)(H3,13,15,16,19)/t5?,6-,7-/m1/s1/f/h15,21-22H,13H2" 
6MI InChIKey         InChI                1.02b ZHNPRYPLFLWMLI-SAWQEFCMDV                                                                                                                                                            
6MI SMILES_CANONICAL CACTVS               3.341 "CC1=NC2=C(NC(=NC2=O)N)N([C@H]3C[C@@H](O)[C@@H](CO[P](O)(O)=O)O3)C1=O"                                                                                                               
6MI SMILES           CACTVS               3.341 "CC1=NC2=C(NC(=NC2=O)N)N([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C1=O"                                                                                                                    
6MI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=NC2=C(NC(=NC2=O)N)N(C1=O)[C@H]3CC(C(O3)COP(=O)(O)O)O"                                                                                                                           
6MI SMILES           "OpenEye OEToolkits" 1.5.0 "CC1=NC2=C(NC(=NC2=O)N)N(C1=O)C3CC(C(O3)COP(=O)(O)O)O"                                                                                                                               
# 
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 
6MI "SYSTEMATIC NAME" ACDLabs              10.04 "2-amino-8-(2-deoxy-5-O-phosphono-beta-D-threo-pentofuranosyl)-6-methylpteridine-4,7(1H,8H)-dione"        
6MI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(5R)-5-(2-amino-6-methyl-4,7-dioxo-1H-pteridin-8-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate" 
# 
