data_MM7 # _chem_comp.id MM7 _chem_comp.name "(1R)-1,4-anhydro-2-deoxy-1-(2-methoxy-4-methylphenyl)-5-O-phosphono-D-erythro-pentitol" _chem_comp.type "DNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C13 H19 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-08-19 _chem_comp.pdbx_modified_date 2012-06-29 _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 318.260 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MM7 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2LHO _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 MM7 P P P 0 1 N N N -1.740 -9.985 19.945 4.440 0.831 0.255 P MM7 1 MM7 C1 C1 C 0 1 Y N N -3.016 -5.276 17.678 -2.274 0.111 0.028 C1 MM7 2 MM7 O1 O1 O 0 1 N N N -4.298 -4.005 16.501 -3.822 -1.332 1.115 O1 MM7 3 MM7 C2 C2 C 0 1 Y N N -1.938 -5.434 18.238 -2.011 1.297 -0.631 C2 MM7 4 MM7 C3 C3 C 0 1 Y N N -1.121 -4.515 18.255 -3.029 2.205 -0.854 C3 MM7 5 MM7 C4 C4 C 0 1 Y N N -1.403 -3.420 17.737 -4.312 1.931 -0.419 C4 MM7 6 MM7 C5 C5 C 0 1 Y N N -2.496 -3.243 17.220 -4.581 0.747 0.241 C5 MM7 7 MM7 C6 C6 C 0 1 Y N N -3.286 -4.179 17.151 -3.561 -0.167 0.466 C6 MM7 8 MM7 C7 C7 C 0 1 N N N -0.505 -2.455 17.673 -5.419 2.924 -0.663 C7 MM7 9 MM7 C8 C8 C 0 1 N N N -5.224 -3.347 17.084 -5.170 -1.551 1.537 C8 MM7 10 MM7 "C1'" "C1'" C 0 1 N N R -3.799 -6.330 17.525 -1.166 -0.882 0.266 "C1'" MM7 11 MM7 OP2 OP2 O 0 1 N N N -2.188 -11.173 19.770 4.821 1.649 1.589 O1P MM7 12 MM7 "C2'" "C2'" C 0 1 N N N -3.297 -7.148 16.465 -1.099 -1.901 -0.893 "C2'" MM7 13 MM7 OP3 OP3 O 0 1 N Y N -0.481 -9.760 19.655 5.595 -0.246 -0.062 O2P MM7 14 MM7 "C3'" "C3'" C 0 1 N N S -3.862 -8.320 16.869 0.413 -2.156 -1.083 "C3'" MM7 15 MM7 "O3'" "O3'" O 0 1 N N N -4.864 -8.596 16.152 0.722 -3.531 -0.848 "O3'" MM7 16 MM7 "C4'" "C4'" C 0 1 N N R -4.219 -8.149 18.347 1.081 -1.260 -0.017 "C4'" MM7 17 MM7 "O4'" "O4'" O 0 1 N N N -3.897 -7.012 18.696 0.116 -0.218 0.247 "O4'" MM7 18 MM7 "C5'" "C5'" C 0 1 N N N -3.702 -9.049 19.246 2.380 -0.662 -0.562 "C5'" MM7 19 MM7 "O5'" "O5'" O 0 1 N N N -2.463 -9.103 19.091 3.040 0.067 0.475 "O5'" MM7 20 MM7 H2 H2 H 0 1 N N N -1.706 -6.375 18.714 -1.010 1.513 -0.972 H2 MM7 21 MM7 H3 H3 H 0 1 N N N -0.157 -4.659 18.720 -2.821 3.132 -1.369 H3 MM7 22 MM7 H5 H5 H 0 1 N N N -2.764 -2.273 16.828 -5.583 0.533 0.581 H5 MM7 23 MM7 H17 H17 H 0 1 N N N 0.082 -2.561 16.749 -5.894 2.710 -1.621 H17 MM7 24 MM7 H27 H27 H 0 1 N N N 0.165 -2.520 18.543 -6.159 2.847 0.134 H27 MM7 25 MM7 H37 H37 H 0 1 N N N -1.014 -1.480 17.674 -5.005 3.932 -0.680 H37 MM7 26 MM7 H18 H18 H 0 1 N N N -4.852 -2.346 17.349 -5.468 -0.760 2.224 H18 MM7 27 MM7 H28 H28 H 0 1 N N N -5.531 -3.878 17.997 -5.828 -1.546 0.668 H28 MM7 28 MM7 H38 H38 H 0 1 N N N -6.087 -3.250 16.408 -5.240 -2.516 2.040 H38 MM7 29 MM7 "H1'" "H1'" H 0 1 N N N -4.814 -6.008 17.250 -1.314 -1.394 1.216 "H1'" MM7 30 MM7 "H12'" "H12'" H 0 0 N N N -3.618 -6.823 15.464 -1.611 -2.824 -0.620 "H12'" MM7 31 MM7 "H22'" "H22'" H 0 0 N N N -2.199 -7.180 16.412 -1.535 -1.479 -1.799 "H22'" MM7 32 MM7 "H3'" "H3'" H 0 1 N N N -3.172 -9.169 16.755 0.727 -1.858 -2.083 "H3'" MM7 33 MM7 "H4'" "H4'" H 0 1 N N N -5.301 -8.342 18.382 1.278 -1.832 0.890 "H4'" MM7 34 MM7 "H15'" "H15'" H 0 0 N N N -3.934 -8.725 20.271 3.030 -1.463 -0.913 "H15'" MM7 35 MM7 "H25'" "H25'" H 0 0 N N N -4.142 -10.042 19.072 2.151 0.010 -1.389 "H25'" MM7 36 MM7 HOP2 HOP2 H 0 0 N N N -1.465 -11.789 19.781 5.655 2.134 1.528 HO1P MM7 37 MM7 HOP3 HOP3 H 0 0 N N N 0.009 -10.572 19.718 5.731 -0.895 0.642 HO2P MM7 38 MM7 "HO3'" "HO3'" H 0 0 N Y N -5.247 -9.414 16.445 0.280 -4.142 -1.452 "HO3'" MM7 39 MM7 OP1 OP1 O 0 1 N N N -0.701 -11.024 19.945 4.316 1.770 -0.882 O7 MM7 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 MM7 C1 C2 SING Y N 1 MM7 O1 C8 SING N N 2 MM7 O1 C6 SING N N 3 MM7 C2 C3 DOUB Y N 4 MM7 C2 H2 SING N N 5 MM7 C3 H3 SING N N 6 MM7 C4 C3 SING Y N 7 MM7 C5 C4 DOUB Y N 8 MM7 C6 C1 DOUB Y N 9 MM7 C6 C5 SING Y N 10 MM7 C7 C4 SING N N 11 MM7 C7 H17 SING N N 12 MM7 C7 H37 SING N N 13 MM7 C8 H38 SING N N 14 MM7 C8 H28 SING N N 15 MM7 "C1'" C1 SING N N 16 MM7 "C1'" "O4'" SING N N 17 MM7 OP2 P SING N N 18 MM7 OP2 HOP2 SING N N 19 MM7 "C2'" "C1'" SING N N 20 MM7 "C2'" "H12'" SING N N 21 MM7 "C2'" "C3'" SING N N 22 MM7 OP3 P SING N N 23 MM7 OP3 HOP3 SING N N 24 MM7 "C3'" "C4'" SING N N 25 MM7 "O3'" "C3'" SING N N 26 MM7 "O3'" "HO3'" SING N N 27 MM7 "C4'" "H4'" SING N N 28 MM7 "C4'" "O4'" SING N N 29 MM7 "C4'" "C5'" SING N N 30 MM7 "C5'" "H15'" SING N N 31 MM7 "O5'" P SING N N 32 MM7 "O5'" "C5'" SING N N 33 MM7 H5 C5 SING N N 34 MM7 H27 C7 SING N N 35 MM7 H18 C8 SING N N 36 MM7 "H1'" "C1'" SING N N 37 MM7 "H22'" "C2'" SING N N 38 MM7 "H3'" "C3'" SING N N 39 MM7 "H25'" "C5'" SING N N 40 MM7 P OP1 DOUB N N 41 # 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 MM7 SMILES ACDLabs 12.01 "O=P(O)(OCC2OC(c1ccc(cc1OC)C)CC2O)O" MM7 InChI InChI 1.03 "InChI=1S/C13H19O7P/c1-8-3-4-9(11(5-8)18-2)12-6-10(14)13(20-12)7-19-21(15,16)17/h3-5,10,12-14H,6-7H2,1-2H3,(H2,15,16,17)/t10-,12+,13+/m0/s1" MM7 InChIKey InChI 1.03 IYWLAEKOIQXEIN-CYZMBNFOSA-N MM7 SMILES_CANONICAL CACTVS 3.370 "COc1cc(C)ccc1[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2" MM7 SMILES CACTVS 3.370 "COc1cc(C)ccc1[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2" MM7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1ccc(c(c1)OC)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O" MM7 SMILES "OpenEye OEToolkits" 1.7.2 "Cc1ccc(c(c1)OC)C2CC(C(O2)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 MM7 "SYSTEMATIC NAME" ACDLabs 12.01 "(1R)-1,4-anhydro-2-deoxy-1-(2-methoxy-4-methylphenyl)-5-O-phosphono-D-erythro-pentitol" MM7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "[(2R,3S,5R)-5-(2-methoxy-4-methyl-phenyl)-3-oxidanyl-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 MM7 "Create component" 2011-08-19 RCSB #