data_MTR # _chem_comp.id MTR _chem_comp.name "(5-METHYL-6-OXO-1,6-DIHYDRO-PYRIDIN-3-YL)-1,2-DIDEOXY-RIBOFURANOSE-5-MONOPHOSPHATE" _chem_comp.type "DNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C11 H16 N O7 P" _chem_comp.mon_nstd_parent_comp_id DT _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-01-09 _chem_comp.pdbx_modified_date 2011-06-04 _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 305.221 _chem_comp.one_letter_code T _chem_comp.three_letter_code MTR _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 1NGT _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 MTR P P P 0 1 N N N 14.875 29.951 5.751 -0.354 -5.883 -3.311 P MTR 1 MTR OP1 O1P O 0 1 N N N 16.138 29.979 6.539 -0.911 -5.928 -4.704 OP1 MTR 2 MTR OP2 O2P O 0 1 N N N 14.346 31.206 5.156 -1.446 -5.671 -2.136 OP2 MTR 3 MTR "O5'" O5* O 0 1 N N N 13.727 29.310 6.640 0.729 -4.709 -3.045 "O5'" MTR 4 MTR C1 C1 C 0 1 N N N 13.709 25.422 8.936 0.147 -0.857 -0.647 C1 MTR 5 MTR C6 C6 C 0 1 N N N 15.015 25.842 8.780 -0.056 0.054 0.462 C6 MTR 6 MTR C2 C2 C 0 1 N N N 13.416 24.159 9.404 -0.900 -1.167 -1.425 C2 MTR 7 MTR N3 N3 N 0 1 N N N 14.512 23.374 9.668 -2.142 -0.639 -1.185 N3 MTR 8 MTR C4 C4 C 0 1 N N N 15.839 23.720 9.523 -2.421 0.237 -0.148 C4 MTR 9 MTR O4 O4 O 0 1 N N N 16.710 22.902 9.784 -3.539 0.705 0.058 O4 MTR 10 MTR C5 C5 C 0 1 N N N 16.081 25.069 9.051 -1.257 0.593 0.732 C5 MTR 11 MTR C5M C5M C 0 1 N N N 17.494 25.538 8.891 -1.504 1.536 1.865 C5M MTR 12 MTR "C2'" C2* C 0 1 N N N 12.523 27.651 9.265 2.002 -2.267 0.293 "C2'" MTR 13 MTR "C5'" C5* C 0 1 N N N 12.622 28.688 5.998 1.303 -4.598 -1.754 "C5'" MTR 14 MTR "C4'" C4* C 0 1 N N R 11.879 27.796 6.961 2.281 -3.431 -1.755 "C4'" MTR 15 MTR "O4'" O4* O 0 1 N N N 12.605 26.566 7.211 1.535 -2.229 -2.034 "O4'" MTR 16 MTR "C1'" C1* C 0 1 N N R 12.564 26.292 8.600 1.516 -1.400 -0.860 "C1'" MTR 17 MTR "C3'" C3* C 0 1 N N S 11.604 28.420 8.328 2.948 -3.218 -0.403 "C3'" MTR 18 MTR "O3'" O3* O 0 1 N N N 10.238 28.199 8.663 4.199 -2.560 -0.584 "O3'" MTR 19 MTR OP3 O3P O 0 1 N Y N ? ? ? 0.436 -7.216 -2.848 OP3 MTR 20 MTR HOP2 2HOP H 0 0 N N N 13.540 31.188 4.653 -2.250 -6.233 -2.129 HOP2 MTR 21 MTR H6 H6 H 0 1 N N N 15.220 26.862 8.414 0.805 0.292 1.079 H6 MTR 22 MTR H2 H2 H 0 1 N N N 12.382 23.803 9.555 -0.832 -1.838 -2.272 H2 MTR 23 MTR H3 H3 H 0 1 N N N 14.319 22.432 10.008 -2.903 -0.905 -1.804 H3 MTR 24 MTR H71 1H5M H 0 1 N N N 18.378 24.896 9.115 -0.909 2.439 1.729 H71 MTR 25 MTR H72 2H5M H 0 1 N N N 17.606 25.904 7.843 -1.229 1.061 2.806 H72 MTR 26 MTR H73 3H5M H 0 1 N N N 17.602 26.475 9.485 -2.560 1.802 1.899 H73 MTR 27 MTR "H2'" 1H2* H 0 1 N N N 12.214 27.647 10.336 2.476 -1.668 1.077 "H2'" MTR 28 MTR "H2''" 2H2* H 0 0 N N N 13.517 28.121 9.447 1.172 -2.831 0.737 "H2''" MTR 29 MTR "H5'" 1H5* H 0 1 N N N 11.945 29.436 5.522 0.512 -4.424 -1.024 "H5'" MTR 30 MTR "H5''" 2H5* H 0 0 N N N 12.933 28.136 5.080 1.825 -5.525 -1.514 "H5''" MTR 31 MTR "H4'" H4* H 0 1 N N N 10.905 27.614 6.447 3.011 -3.566 -2.559 "H4'" MTR 32 MTR "H1'" H1* H 0 1 N N N 11.677 25.718 8.958 2.209 -0.570 -1.038 "H1'" MTR 33 MTR "H3'" H3* H 0 1 N N N 11.784 29.519 8.372 3.131 -4.142 0.152 "H3'" MTR 34 MTR "HO3'" H3T H 0 0 N Y N 9.664 28.679 8.077 4.684 -3.068 -1.253 "HO3'" MTR 35 MTR HOP3 3HOP H 0 0 N N N -0.805 -0.017 -0.502 0.020 -8.091 -2.998 HOP3 MTR 36 # 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 MTR P OP1 DOUB N N 1 MTR P OP2 SING N N 2 MTR P "O5'" SING N N 3 MTR P OP3 SING N N 4 MTR OP2 HOP2 SING N N 5 MTR "O5'" "C5'" SING N N 6 MTR C1 C6 SING N N 7 MTR C1 C2 DOUB N N 8 MTR C1 "C1'" SING N N 9 MTR C6 C5 DOUB N N 10 MTR C6 H6 SING N N 11 MTR C2 N3 SING N N 12 MTR C2 H2 SING N N 13 MTR N3 C4 SING N N 14 MTR N3 H3 SING N N 15 MTR C4 O4 DOUB N N 16 MTR C4 C5 SING N N 17 MTR C5 C5M SING N N 18 MTR C5M H71 SING N N 19 MTR C5M H72 SING N N 20 MTR C5M H73 SING N N 21 MTR "C2'" "C1'" SING N N 22 MTR "C2'" "C3'" SING N N 23 MTR "C2'" "H2'" SING N N 24 MTR "C2'" "H2''" SING N N 25 MTR "C5'" "C4'" SING N N 26 MTR "C5'" "H5'" SING N N 27 MTR "C5'" "H5''" SING N N 28 MTR "C4'" "O4'" SING N N 29 MTR "C4'" "C3'" SING N N 30 MTR "C4'" "H4'" SING N N 31 MTR "O4'" "C1'" SING N N 32 MTR "C1'" "H1'" SING N N 33 MTR "C3'" "O3'" SING N N 34 MTR "C3'" "H3'" SING N N 35 MTR "O3'" "HO3'" SING N N 36 MTR OP3 HOP3 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 MTR SMILES ACDLabs 10.04 "O=P(OCC2OC(C=1C=C(C(=O)NC=1)C)CC2O)(O)O" MTR SMILES_CANONICAL CACTVS 3.341 "CC1=CC(=CNC1=O)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2" MTR SMILES CACTVS 3.341 "CC1=CC(=CNC1=O)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2" MTR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=CC(=CNC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O" MTR SMILES "OpenEye OEToolkits" 1.5.0 "CC1=CC(=CNC1=O)C2CC(C(O2)COP(=O)(O)O)O" MTR InChI InChI 1.03 "InChI=1S/C11H16NO7P/c1-6-2-7(4-12-11(6)14)9-3-8(13)10(19-9)5-18-20(15,16)17/h2,4,8-10,13H,3,5H2,1H3,(H,12,14)(H2,15,16,17)/t8-,9+,10+/m0/s1" MTR InChIKey InChI 1.03 MUWYCJQCZPFLFI-IVZWLZJFSA-N # 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 MTR "SYSTEMATIC NAME" ACDLabs 10.04 "(1R)-1,4-anhydro-2-deoxy-1-(5-methyl-6-oxo-1,6-dihydropyridin-3-yl)-5-O-phosphono-D-erythro-pentitol" MTR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,5R)-3-hydroxy-5-(5-methyl-6-oxo-1H-pyridin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MTR "Create component" 2003-01-09 RCSB MTR "Modify descriptor" 2011-06-04 RCSB #