data_M2D # _chem_comp.id M2D _chem_comp.name "Madumycin II" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H37 N3 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-20 _chem_comp.pdbx_modified_date 2017-06-23 _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 503.588 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M2D _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 5VP2 _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 M2D CBA C1 C 0 1 N N N 83.583 -47.475 -10.079 0.567 1.929 -1.896 CBA M2D 1 M2D CAZ C2 C 0 1 N N N 83.623 -48.375 -8.840 1.852 2.082 -1.080 CAZ M2D 2 M2D CBJ C3 C 0 1 N N N 85.056 -48.415 -8.295 3.008 2.453 -2.012 CBJ M2D 3 M2D CAB C4 C 0 1 N N R 83.200 -49.810 -9.178 1.665 3.184 -0.035 CAB M2D 4 M2D OAA O1 O 0 1 N N N 83.144 -50.513 -7.941 0.346 3.068 0.559 OAA M2D 5 M2D C C5 C 0 1 N N N 83.869 -51.656 -7.894 -0.668 3.665 -0.087 C M2D 6 M2D O O2 O 0 1 N N N 84.561 -52.088 -8.813 -0.458 4.267 -1.113 O M2D 7 M2D CA C6 C 0 1 N N R 83.759 -52.314 -6.680 -2.067 3.586 0.466 CA M2D 8 M2D CB C7 C 0 1 N N N 82.293 -52.642 -6.396 -3.005 4.440 -0.389 CB M2D 9 M2D N N1 N 0 1 N N N 84.559 -53.544 -6.612 -2.516 2.185 0.440 N M2D 10 M2D CAY C8 C 0 1 N N N 85.843 -53.496 -6.085 -3.849 1.943 0.380 CAY M2D 11 M2D OBI O3 O 0 1 N N N 86.308 -52.421 -5.711 -4.642 2.864 0.350 OBI M2D 12 M2D CAT C9 C 0 1 Y N N 86.525 -54.631 -5.982 -4.324 0.547 0.352 CAT M2D 13 M2D NAU N2 N 0 1 Y N N 85.962 -55.740 -6.451 -3.545 -0.568 0.380 NAU M2D 14 M2D CAS C10 C 0 1 Y N N 87.717 -54.933 -5.477 -5.618 0.130 0.294 CAS M2D 15 M2D OAR O4 O 0 1 Y N N 87.894 -56.265 -5.638 -5.596 -1.213 0.288 OAR M2D 16 M2D CAQ C11 C 0 1 Y N N 86.783 -56.761 -6.243 -4.318 -1.612 0.340 CAQ M2D 17 M2D CAP C12 C 0 1 N N N 86.408 -58.032 -6.674 -3.847 -3.044 0.351 CAP M2D 18 M2D CAO C13 C 0 1 N N S 85.437 -58.736 -5.747 -2.520 -3.146 -0.403 CAO M2D 19 M2D OBF O5 O 0 1 N N N 84.334 -57.881 -5.426 -2.052 -1.834 -0.724 OBF M2D 20 M2D CAN C14 C 0 1 N N N 84.942 -60.029 -6.438 -1.486 -3.856 0.474 CAN M2D 21 M2D CAM C15 C 0 1 N N S 83.464 -59.987 -6.896 -0.453 -4.548 -0.418 CAM M2D 22 M2D OBE O6 O 0 1 N N N 83.107 -61.310 -7.325 -0.959 -5.818 -0.835 OBE M2D 23 M2D CAL C16 C 0 1 N N N 83.190 -59.089 -7.946 0.827 -4.747 0.350 CAL M2D 24 M2D CAK C17 C 0 1 N N N 82.078 -58.228 -7.991 1.926 -4.086 -0.009 CAK M2D 25 M2D CBD C18 C 0 1 N N N 81.188 -58.178 -6.922 1.855 -3.143 -1.183 CBD M2D 26 M2D CAJ C19 C 0 1 N N N 81.956 -57.418 -9.131 3.184 -4.314 0.705 CAJ M2D 27 M2D CAI C20 C 0 1 N N N 81.074 -56.435 -9.621 4.016 -3.340 1.041 CAI M2D 28 M2D CAH C21 C 0 1 N N N 79.926 -55.808 -9.121 3.728 -1.894 0.747 CAH M2D 29 M2D NAG N3 N 0 1 N N N 80.211 -54.356 -8.896 4.930 -1.257 0.191 NAG M2D 30 M2D CAF C22 C 0 1 N N N 80.785 -53.453 -9.828 4.983 0.093 0.137 CAF M2D 31 M2D OBC O7 O 0 1 N N N 81.086 -53.795 -10.967 5.957 0.645 -0.339 OBC M2D 32 M2D CAE C23 C 0 1 N N N 81.010 -52.133 -9.449 3.863 0.895 0.651 CAE M2D 33 M2D CAD C24 C 0 1 N N N 81.584 -51.185 -10.292 3.879 2.219 0.524 CAD M2D 34 M2D CAC C25 C 0 1 N N R 81.824 -49.878 -9.863 2.731 3.040 1.053 CAC M2D 35 M2D CBB C26 C 0 1 N N N 80.752 -49.435 -8.870 3.238 4.426 1.455 CBB M2D 36 M2D H1 H1 H 0 1 N N N 83.891 -46.456 -9.803 0.701 1.144 -2.641 H1 M2D 37 M2D H2 H2 H 0 1 N N N 84.269 -47.871 -10.842 -0.256 1.665 -1.232 H2 M2D 38 M2D H3 H3 H 0 1 N N N 82.560 -47.452 -10.482 0.342 2.871 -2.398 H3 M2D 39 M2D H4 H4 H 0 1 N N N 82.951 -47.968 -8.070 2.078 1.140 -0.579 H4 M2D 40 M2D H5 H5 H 0 1 N N N 85.092 -49.060 -7.405 2.766 3.375 -2.541 H5 M2D 41 M2D H6 H6 H 0 1 N N N 85.730 -48.816 -9.066 3.915 2.598 -1.426 H6 M2D 42 M2D H7 H7 H 0 1 N N N 85.374 -47.397 -8.024 3.165 1.651 -2.733 H7 M2D 43 M2D H8 H8 H 0 1 N N N 83.953 -50.258 -9.843 1.764 4.158 -0.514 H8 M2D 44 M2D H9 H9 H 0 1 N N N 84.102 -51.644 -5.878 -2.074 3.952 1.493 H9 M2D 45 M2D H10 H10 H 0 1 N N N 82.214 -53.164 -5.431 -3.216 3.922 -1.325 H10 M2D 46 M2D H11 H11 H 0 1 N N N 81.710 -51.710 -6.358 -3.937 4.609 0.150 H11 M2D 47 M2D H12 H12 H 0 1 N N N 81.900 -53.288 -7.195 -2.530 5.398 -0.603 H12 M2D 48 M2D H13 H13 H 0 1 N N N 84.182 -54.409 -6.943 -1.877 1.456 0.464 H13 M2D 49 M2D H14 H14 H 0 1 N N N 88.414 -54.244 -5.023 -6.495 0.759 0.259 H14 M2D 50 M2D H15 H15 H 0 1 N N N 85.935 -57.936 -7.662 -3.707 -3.373 1.380 H15 M2D 51 M2D H16 H16 H 0 1 N N N 87.314 -58.650 -6.759 -4.591 -3.675 -0.135 H16 M2D 52 M2D H17 H17 H 0 1 N N N 85.970 -59.019 -4.827 -2.667 -3.714 -1.322 H17 M2D 53 M2D H18 H18 H 0 1 N N N 83.737 -58.338 -4.845 -2.658 -1.326 -1.280 H18 M2D 54 M2D H19 H19 H 0 1 N N N 85.059 -60.863 -5.730 -0.986 -3.125 1.110 H19 M2D 55 M2D H20 H20 H 0 1 N N N 85.571 -60.208 -7.323 -1.985 -4.598 1.096 H20 M2D 56 M2D H21 H21 H 0 1 N N N 82.854 -59.719 -6.021 -0.259 -3.930 -1.295 H21 M2D 57 M2D H22 H22 H 0 1 N N N 83.286 -61.929 -6.627 -0.356 -6.314 -1.405 H22 M2D 58 M2D H23 H23 H 0 1 N N N 83.882 -59.059 -8.775 0.856 -5.424 1.190 H23 M2D 59 M2D H25 H25 H 0 1 N N N 81.495 -58.904 -6.155 1.191 -2.312 -0.943 H25 M2D 60 M2D H26 H26 H 0 1 N N N 81.190 -57.166 -6.491 2.852 -2.760 -1.403 H26 M2D 61 M2D H27 H27 H 0 1 N N N 80.176 -58.424 -7.276 1.471 -3.674 -2.054 H27 M2D 62 M2D H28 H28 H 0 1 N N N 82.763 -57.599 -9.826 3.431 -5.320 1.034 H28 M2D 63 M2D H29 H29 H 0 1 N N N 81.345 -56.085 -10.606 4.943 -3.598 1.548 H29 M2D 64 M2D H31 H31 H 0 1 N N N 79.105 -55.913 -9.846 2.914 -1.825 0.025 H31 M2D 65 M2D H32 H32 H 0 1 N N N 79.637 -56.277 -8.169 3.440 -1.386 1.668 H32 M2D 66 M2D H33 H33 H 0 1 N N N 79.973 -53.985 -7.998 5.671 -1.795 -0.129 H33 M2D 67 M2D H34 H34 H 0 1 N N N 80.726 -51.829 -8.452 3.023 0.412 1.129 H34 M2D 68 M2D H35 H35 H 0 1 N N N 81.850 -51.467 -11.300 4.714 2.705 0.041 H35 M2D 69 M2D H36 H36 H 0 1 N N N 81.823 -49.185 -10.717 2.300 2.544 1.923 H36 M2D 70 M2D H37 H37 H 0 1 N N N 80.957 -48.405 -8.544 3.669 4.922 0.585 H37 M2D 71 M2D H38 H38 H 0 1 N N N 79.765 -49.477 -9.354 2.408 5.020 1.838 H38 M2D 72 M2D H39 H39 H 0 1 N N N 80.761 -50.105 -7.997 3.999 4.325 2.229 H39 M2D 73 # 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 M2D OBC CAF DOUB N N 1 M2D CAD CAC SING N N 2 M2D CAD CAE DOUB N E 3 M2D CBA CAZ SING N N 4 M2D CAC CAB SING N N 5 M2D CAC CBB SING N N 6 M2D CAF CAE SING N N 7 M2D CAF NAG SING N N 8 M2D CAI CAJ DOUB N Z 9 M2D CAI CAH SING N N 10 M2D CAB CAZ SING N N 11 M2D CAB OAA SING N N 12 M2D CAJ CAK SING N N 13 M2D CAH NAG SING N N 14 M2D CAZ CBJ SING N N 15 M2D O C DOUB N N 16 M2D CAK CAL DOUB N E 17 M2D CAK CBD SING N N 18 M2D CAL CAM SING N N 19 M2D OAA C SING N N 20 M2D C CA SING N N 21 M2D OBE CAM SING N N 22 M2D CAM CAN SING N N 23 M2D CA N SING N N 24 M2D CA CB SING N N 25 M2D CAP CAQ SING N N 26 M2D CAP CAO SING N N 27 M2D N CAY SING N N 28 M2D NAU CAQ DOUB Y N 29 M2D NAU CAT SING Y N 30 M2D CAN CAO SING N N 31 M2D CAQ OAR SING Y N 32 M2D CAY CAT SING N N 33 M2D CAY OBI DOUB N N 34 M2D CAT CAS DOUB Y N 35 M2D CAO OBF SING N N 36 M2D OAR CAS SING Y N 37 M2D CBA H1 SING N N 38 M2D CBA H2 SING N N 39 M2D CBA H3 SING N N 40 M2D CAZ H4 SING N N 41 M2D CBJ H5 SING N N 42 M2D CBJ H6 SING N N 43 M2D CBJ H7 SING N N 44 M2D CAB H8 SING N N 45 M2D CA H9 SING N N 46 M2D CB H10 SING N N 47 M2D CB H11 SING N N 48 M2D CB H12 SING N N 49 M2D N H13 SING N N 50 M2D CAS H14 SING N N 51 M2D CAP H15 SING N N 52 M2D CAP H16 SING N N 53 M2D CAO H17 SING N N 54 M2D OBF H18 SING N N 55 M2D CAN H19 SING N N 56 M2D CAN H20 SING N N 57 M2D CAM H21 SING N N 58 M2D OBE H22 SING N N 59 M2D CAL H23 SING N N 60 M2D CBD H25 SING N N 61 M2D CBD H26 SING N N 62 M2D CBD H27 SING N N 63 M2D CAJ H28 SING N N 64 M2D CAI H29 SING N N 65 M2D CAH H31 SING N N 66 M2D CAH H32 SING N N 67 M2D NAG H33 SING N N 68 M2D CAE H34 SING N N 69 M2D CAD H35 SING N N 70 M2D CAC H36 SING N N 71 M2D CBB H37 SING N N 72 M2D CBB H38 SING N N 73 M2D CBB H39 SING N N 74 # 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 M2D InChI InChI 1.03 "InChI=1S/C26H37N3O7/c1-15(2)24-17(4)8-9-22(32)27-10-6-7-16(3)11-19(30)12-20(31)13-23-29-21(14-35-23)25(33)28-18(5)26(34)36-24/h6-9,11,14-15,17-20,24,30-31H,10,12-13H2,1-5H3,(H,27,32)(H,28,33)/b7-6-,9-8+,16-11+/t17-,18-,19-,20+,24-/m1/s1" M2D InChIKey InChI 1.03 SAQNYTQFLPVTNJ-YHZICBGDSA-N M2D SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@H]1OC(=O)[C@@H](C)NC(=O)c2coc(C[C@@H](O)C[C@H](O)/C=C(C)/C=C\CNC(=O)/C=C/[C@H]1C)n2" M2D SMILES CACTVS 3.385 "CC(C)[CH]1OC(=O)[CH](C)NC(=O)c2coc(C[CH](O)C[CH](O)C=C(C)C=CCNC(=O)C=C[CH]1C)n2" M2D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1/C=C/C(=O)NC/C=C\C(=C\[C@H](C[C@@H](Cc2nc(co2)C(=O)N[C@@H](C(=O)O[C@@H]1C(C)C)C)O)O)\C" M2D SMILES "OpenEye OEToolkits" 2.0.6 "CC1C=CC(=O)NCC=CC(=CC(CC(Cc2nc(co2)C(=O)NC(C(=O)OC1C(C)C)C)O)O)C" # 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 M2D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4~{R},7~{R},8~{R},9~{E},14~{Z},16~{E},18~{S},20~{S})-4,8,16-trimethyl-18,20-bis(oxidanyl)-7-propan-2-yl-6,23-dioxa-3,12,25-triazabicyclo[20.2.1]pentacosa-1(24),9,14,16,22(25)-pentaene-2,5,11-trione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M2D "Create component" 2017-06-20 EBI M2D "Initial release" 2017-06-28 RCSB #