data_6MZ
# 
_chem_comp.id                                    6MZ 
_chem_comp.name                                  "N6-METHYLADENOSINE-5'-MONOPHOSPHATE" 
_chem_comp.type                                  "RNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C11 H16 N5 O7 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-03-21 
_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                        361.248 
_chem_comp.one_letter_code                       N 
_chem_comp.three_letter_code                     6MZ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
6MZ C2     C2   C 0 1 Y N N 202.191 94.809 -2.784 -2.875 1.627  -3.404 C2     6MZ 1  
6MZ C4     C4   C 0 1 Y N N 200.999 93.902 -1.149 -0.749 1.408  -2.837 C4     6MZ 2  
6MZ C5     C5   C 0 1 Y N N 201.650 94.643 -0.171 -0.426 0.827  -4.052 C5     6MZ 3  
6MZ O1P    O1P  O 0 1 N N N 199.114 89.190 4.356  6.456  2.538  -1.495 O1P    6MZ 4  
6MZ O2P    O2P  O 0 1 N N N 200.745 91.209 4.442  6.560  4.952  -0.444 O2P    6MZ 5  
6MZ N9     N9   N 0 1 Y N N 200.080 93.130 -0.485 0.424  1.450  -2.136 N9     6MZ 6  
6MZ N3     N3   N 0 1 Y N N 201.219 93.937 -2.480 -1.956 1.836  -2.437 N3     6MZ 7  
6MZ N1     N1   N 0 1 Y N N 202.913 95.597 -1.965 -2.709 1.075  -4.630 N1     6MZ 8  
6MZ C6     C6   C 0 1 Y N N 202.675 95.549 -0.627 -1.462 0.665  -4.967 C6     6MZ 9  
6MZ N6     N6   N 0 1 N N N 203.426 96.361 0.159  -1.225 0.085  -6.225 N6     6MZ 10 
6MZ C9     C9   C 0 1 N N N 203.322 96.445 1.513  -2.253 -0.107 -7.204 C9     6MZ 11 
6MZ N7     N7   N 0 1 Y N N 201.147 94.331 1.087  0.910  0.517  -4.103 N7     6MZ 12 
6MZ C8     C8   C 0 1 Y N N 200.223 93.433 0.845  1.390  0.903  -2.940 C8     6MZ 13 
6MZ "O5'"  O5*  O 0 1 N N N 199.377 90.741 2.391  4.566  3.301  0.029  "O5'"  6MZ 14 
6MZ "C5'"  C5*  C 0 1 N N N 198.283 90.142 1.666  4.092  1.980  0.223  "C5'"  6MZ 15 
6MZ "C4'"  C4*  C 0 1 N N R 198.433 90.365 0.182  2.595  2.031  0.465  "C4'"  6MZ 16 
6MZ "O4'"  O4*  O 0 1 N N N 198.234 91.770 -0.112 1.933  2.574  -0.689 "O4'"  6MZ 17 
6MZ "C1'"  C1*  C 0 1 N N R 199.152 92.188 -1.101 0.622  1.976  -0.784 "C1'"  6MZ 18 
6MZ "C2'"  C2*  C 0 1 N N R 199.837 90.933 -1.635 0.518  0.913  0.310  "C2'"  6MZ 19 
6MZ "O2'"  O2*  O 0 1 N N N 199.113 90.419 -2.736 -0.210 1.445  1.415  "O2'"  6MZ 20 
6MZ "C3'"  C3*  C 0 1 N N S 199.796 90.041 -0.405 1.969  0.663  0.677  "C3'"  6MZ 21 
6MZ "O3'"  O3*  O 0 1 N N N 199.941 88.649 -0.671 2.143  0.197  1.998  "O3'"  6MZ 22 
6MZ P      P    P 0 1 N N N 199.470 90.599 3.984  6.145  3.523  -0.251 P      6MZ 23 
6MZ O3P    O3P  O 0 1 N Y N 198.265 91.505 4.523  6.843  2.773  1.000  O3P    6MZ 24 
6MZ H2     H2   H 0 1 N N N 202.428 94.891 -3.834 -3.885 1.945  -3.168 H2     6MZ 25 
6MZ H1P    H1P  H 0 1 N N N 199.039 88.664 3.569  7.351  2.548  -1.896 H1P    6MZ 26 
6MZ H8     H8   H 0 1 N N N 199.629 92.974 1.622  2.421  0.814  -2.623 H8     6MZ 27 
6MZ "H1'"  H1*  H 0 1 N N N 198.676 92.705 -1.947 -0.125 2.769  -0.673 "H1'"  6MZ 28 
6MZ H9C1   1H9C H 0 0 N N N 204.328 96.468 1.958  -2.922 0.757  -7.220 H9C1   6MZ 29 
6MZ H9C2   2H9C H 0 0 N N N 202.781 97.364 1.783  -2.838 -1.000 -6.967 H9C2   6MZ 30 
6MZ "H5'1" 1H5* H 0 0 N N N 198.271 89.060 1.866  4.308  1.388  -0.668 "H5'1" 6MZ 31 
6MZ "H5'2" 2H5* H 0 0 N N N 197.344 90.608 1.998  4.597  1.541  1.085  "H5'2" 6MZ 32 
6MZ "H4'"  H4*  H 0 1 N N N 197.692 89.683 -0.261 2.399  2.693  1.317  "H4'"  6MZ 33 
6MZ "H3'"  H3*  H 0 1 N N N 200.644 90.236 0.268  2.403  -0.065 -0.019 "H3'"  6MZ 34 
6MZ "H2'"  H2*  H 0 1 N N N 200.856 91.065 -2.028 -0.000 0.001  -0.003 "H2'"  6MZ 35 
6MZ HA     HA   H 0 1 N N N 198.202 90.304 -2.491 -1.062 1.768  1.071  HA     6MZ 36 
6MZ HB     HB   H 0 1 N N N 199.973 88.507 -1.610 3.003  0.531  2.294  HB     6MZ 37 
6MZ H3P    H3P  H 0 1 N N N 198.392 91.684 5.447  7.814  2.842  1.113  H3P    6MZ 38 
6MZ H6     H6   H 0 1 N N N 204.369 96.070 -0.005 -0.284 -0.203 -6.428 H6     6MZ 39 
6MZ H9     H9   H 0 1 N N N 202.773 95.571 1.893  -1.812 -0.230 -8.197 H9     6MZ 40 
# 
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 
6MZ C4    C5     SING Y N 1  
6MZ C4    N9     SING Y N 2  
6MZ C2    N3     SING N N 3  
6MZ C4    N3     DOUB Y N 4  
6MZ C2    N1     DOUB Y N 5  
6MZ C5    C6     DOUB Y N 6  
6MZ N1    C6     SING Y N 7  
6MZ C6    N6     SING Y N 8  
6MZ N6    C9     SING N N 9  
6MZ C5    N7     SING N N 10 
6MZ N9    C8     SING N N 11 
6MZ N7    C8     DOUB Y N 12 
6MZ "O5'" "C5'"  SING N N 13 
6MZ "C1'" "H1'"  SING Y N 14 
6MZ C9    H9C1   SING N N 15 
6MZ C9    H9C2   SING N N 16 
6MZ "C5'" "H5'1" SING N N 17 
6MZ "C5'" "H5'2" SING N N 18 
6MZ "C4'" "H4'"  SING N N 19 
6MZ "C3'" "H3'"  SING N N 20 
6MZ "C2'" "H2'"  SING Y N 21 
6MZ "O2'" HA     SING N N 22 
6MZ "O3'" HB     SING N N 23 
6MZ O3P   H3P    SING N N 24 
6MZ "C5'" "C4'"  SING N N 25 
6MZ "C4'" "O4'"  SING N N 26 
6MZ N9    "C1'"  SING N N 27 
6MZ "O4'" "C1'"  SING N N 28 
6MZ "C1'" "C2'"  SING N N 29 
6MZ "C2'" "O2'"  SING N N 30 
6MZ "C4'" "C3'"  SING N N 31 
6MZ "C2'" "C3'"  SING N N 32 
6MZ "C3'" "O3'"  SING N N 33 
6MZ O1P   P      SING N N 34 
6MZ O2P   P      DOUB N N 35 
6MZ "O5'" P      SING N N 36 
6MZ P     O3P    SING N N 37 
6MZ C2    H2     SING N N 38 
6MZ O1P   H1P    SING N N 39 
6MZ C8    H8     SING N N 40 
6MZ N6    H6     SING N N 41 
6MZ C9    H9     SING N N 42 
# 
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 
6MZ SMILES           ACDLabs              10.04 "O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)NC)C(O)C3O"                                                                                                                                        
6MZ InChI            InChI                1.02b "InChI=1/C11H16N5O7P/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3-5,7-8,11,17-18H,2H2,1H3,(H,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1/f/h12,19-20H" 
6MZ InChIKey         InChI                1.02b WETVNPRPZIYMAC-NFSHEIMMDA                                                                                                                                                          
6MZ SMILES_CANONICAL CACTVS               3.341 "CNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O"                                                                                                                    
6MZ SMILES           CACTVS               3.341 "CNc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O"                                                                                                                          
6MZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O"                                                                                                                  
6MZ SMILES           "OpenEye OEToolkits" 1.5.0 "CNc1c2c(ncn1)n(cn2)C3C(C(C(O3)COP(=O)(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 
6MZ "SYSTEMATIC NAME" ACDLabs              10.04 
;N-methyladenosine 5'-(dihydrogen phosphate)
;
6MZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylaminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate" 
# 
