data_1MT # _chem_comp.id 1MT _chem_comp.name "(2'S,3R,4'S,5'R)-N-(2-aminoethyl)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H29 Cl2 F N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-02 _chem_comp.pdbx_modified_date 2013-04-26 _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 507.428 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1MT _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 4JVR _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 1MT CL1 CL1 CL 0 0 N N N -17.244 5.492 -13.856 -1.391 -5.073 0.746 CL1 1MT 1 1MT C1 C1 C 0 1 Y N N -17.551 4.025 -14.758 -1.417 -3.461 1.391 C1 1MT 2 1MT C2 C2 C 0 1 Y N N -16.438 3.176 -14.966 -1.108 -2.383 0.577 C2 1MT 3 1MT C3 C3 C 0 1 Y N N -18.799 3.674 -15.325 -1.751 -3.252 2.717 C3 1MT 4 1MT C4 C4 C 0 1 Y N N -18.896 2.475 -16.099 -1.772 -1.968 3.230 C4 1MT 5 1MT C5 C5 C 0 1 Y N N -17.756 1.684 -16.277 -1.459 -0.893 2.419 C5 1MT 6 1MT C6 C6 C 0 1 Y N N -16.500 1.991 -15.734 -1.130 -1.099 1.093 C6 1MT 7 1MT C7 C7 C 0 1 N N S -15.244 1.143 -16.006 -0.789 0.073 0.210 C7 1MT 8 1MT C8 C8 C 0 1 N N R -15.453 -0.387 -16.047 -1.652 1.296 0.585 C8 1MT 9 1MT C9 C9 C 0 1 N N S -13.599 0.094 -17.508 0.589 2.057 0.424 C9 1MT 10 1MT C10 C10 C 0 1 N N N -12.870 -0.313 -18.776 1.731 2.664 1.241 C10 1MT 11 1MT C11 C11 C 0 1 N N N -11.443 -0.886 -18.562 1.711 4.187 1.093 C11 1MT 12 1MT C12 C12 C 0 1 N N N -10.609 -0.735 -19.881 2.853 4.794 1.911 C12 1MT 13 1MT C13 C13 C 0 1 N N N -10.643 -0.053 -17.570 1.886 4.558 -0.381 C13 1MT 14 1MT C14 C14 C 0 1 N N N -11.474 -2.332 -18.072 0.375 4.731 1.601 C14 1MT 15 1MT C15 C15 C 0 1 N N N -15.312 -0.971 -14.619 -2.407 1.783 -0.626 C15 1MT 16 1MT O1 O1 O 0 1 N N N -15.811 -0.427 -13.636 -1.999 2.739 -1.251 O1 1MT 17 1MT N1 N1 N 0 1 N N N -14.604 -2.143 -14.536 -3.534 1.155 -1.013 N1 1MT 18 1MT C17 C17 C 0 1 N N N -14.817 -2.919 -13.305 -4.268 1.628 -2.190 C17 1MT 19 1MT C18 C18 C 0 1 N N R -14.423 1.487 -17.302 0.658 0.522 0.452 C18 1MT 20 1MT C19 C19 C 0 1 Y N N -13.680 2.816 -17.257 1.595 -0.014 -0.589 C19 1MT 21 1MT C20 C20 C 0 1 Y N N -12.692 3.253 -16.341 1.656 0.096 -1.960 C20 1MT 22 1MT C21 C21 C 0 1 Y N N -12.152 4.543 -16.496 2.671 -0.531 -2.662 C21 1MT 23 1MT C22 C22 C 0 1 Y N N -12.606 5.356 -17.551 3.625 -1.268 -1.982 C22 1MT 24 1MT CL2 CL2 CL 0 0 N N N -11.993 6.887 -17.850 4.897 -2.056 -2.861 CL2 1MT 25 1MT C23 C23 C 0 1 Y N N -13.587 4.919 -18.452 3.568 -1.380 -0.606 C23 1MT 26 1MT C24 C24 C 0 1 Y N N -14.095 3.639 -18.264 2.550 -0.752 0.106 C24 1MT 27 1MT N2 N2 N 0 1 N N N -15.033 3.050 -18.987 2.283 -0.716 1.477 N2 1MT 28 1MT C25 C25 C 0 1 N N N -15.312 1.843 -18.512 1.187 0.014 1.763 C25 1MT 29 1MT O2 O2 O 0 1 N N N -16.142 1.051 -18.935 0.719 0.220 2.862 O2 1MT 30 1MT F1 F1 F 0 1 N N N -15.269 3.489 -14.393 -0.786 -2.586 -0.720 F1 1MT 31 1MT C16 C16 C 0 1 N N N -15.525 -4.245 -13.570 -5.500 0.748 -2.410 C16 1MT 32 1MT N3 N3 N 0 1 N N N -16.997 -4.268 -13.545 -6.236 1.222 -3.590 N3 1MT 33 1MT N4 N4 N 0 1 N N N -14.461 -0.897 -16.981 -0.727 2.350 1.059 N4 1MT 34 1MT H1 H1 H 0 1 N N N -19.665 4.302 -15.176 -1.995 -4.091 3.351 H1 1MT 35 1MT H2 H2 H 0 1 N N N -19.838 2.184 -16.541 -2.033 -1.805 4.265 H2 1MT 36 1MT H3 H3 H 0 1 N N N -17.849 0.784 -16.867 -1.477 0.109 2.821 H3 1MT 37 1MT H4 H4 H 0 1 N N N -14.562 1.332 -15.164 -0.935 -0.187 -0.839 H4 1MT 38 1MT H5 H5 H 0 1 N N N -16.466 -0.598 -16.419 -2.352 1.028 1.376 H5 1MT 39 1MT H6 H6 H 0 1 N N N -12.793 0.181 -16.765 0.612 2.425 -0.602 H6 1MT 40 1MT H7 H7 H 0 1 N N N -12.787 0.574 -19.421 1.607 2.400 2.291 H7 1MT 41 1MT H8 H8 H 0 1 N N N -13.473 -1.081 -19.284 2.683 2.277 0.879 H8 1MT 42 1MT H9 H9 H 0 1 N N N -9.599 -1.142 -19.725 3.805 4.406 1.549 H9 1MT 43 1MT H10 H10 H 0 1 N N N -11.105 -1.286 -20.693 2.839 5.879 1.805 H10 1MT 44 1MT H11 H11 H 0 1 N N N -10.538 0.329 -20.150 2.728 4.530 2.961 H11 1MT 45 1MT H12 H12 H 0 1 N N N -11.135 -0.080 -16.587 1.072 4.126 -0.964 H12 1MT 46 1MT H13 H13 H 0 1 N N N -9.626 -0.464 -17.482 1.872 5.643 -0.487 H13 1MT 47 1MT H14 H14 H 0 1 N N N -10.589 0.987 -17.924 2.838 4.170 -0.743 H14 1MT 48 1MT H15 H15 H 0 1 N N N -12.067 -2.394 -17.148 0.250 4.467 2.651 H15 1MT 49 1MT H16 H16 H 0 1 N N N -11.929 -2.971 -18.843 0.360 5.816 1.495 H16 1MT 50 1MT H17 H17 H 0 1 N N N -10.448 -2.673 -17.872 -0.439 4.299 1.018 H17 1MT 51 1MT H18 H18 H 0 1 N N N -13.987 -2.448 -15.261 -3.860 0.390 -0.514 H18 1MT 52 1MT H19 H19 H 0 1 N N N -13.840 -3.126 -12.844 -4.582 2.659 -2.032 H19 1MT 53 1MT H20 H20 H 0 1 N N N -15.430 -2.323 -12.613 -3.622 1.574 -3.067 H20 1MT 54 1MT H21 H21 H 0 1 N N N -12.360 2.609 -15.540 0.911 0.672 -2.489 H21 1MT 55 1MT H22 H22 H 0 1 N N N -11.398 4.905 -15.813 2.719 -0.445 -3.737 H22 1MT 56 1MT H23 H23 H 0 1 N N N -13.933 5.550 -19.257 4.315 -1.957 -0.082 H23 1MT 57 1MT H24 H24 H 0 1 N N N -15.473 3.460 -19.786 2.824 -1.165 2.146 H24 1MT 58 1MT H25 H25 H 0 1 N N N -15.175 -4.959 -12.809 -5.187 -0.284 -2.568 H25 1MT 59 1MT H26 H26 H 0 1 N N N -15.211 -4.588 -14.567 -6.146 0.801 -1.534 H26 1MT 60 1MT H27 H27 H 0 1 N N N -17.320 -5.195 -13.734 -5.640 1.243 -4.404 H27 1MT 61 1MT H28 H28 H 0 1 N N N -17.319 -3.980 -12.643 -7.055 0.657 -3.757 H28 1MT 62 1MT H30 H30 H 0 1 N N N -14.941 -1.332 -17.742 -0.653 2.339 2.066 H30 1MT 63 # 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 1MT C12 C11 SING N N 1 1MT N2 C25 SING N N 2 1MT N2 C24 SING N N 3 1MT O2 C25 DOUB N N 4 1MT C10 C11 SING N N 5 1MT C10 C9 SING N N 6 1MT C11 C14 SING N N 7 1MT C11 C13 SING N N 8 1MT C25 C18 SING N N 9 1MT C23 C24 DOUB Y N 10 1MT C23 C22 SING Y N 11 1MT C24 C19 SING Y N 12 1MT CL2 C22 SING N N 13 1MT C22 C21 DOUB Y N 14 1MT C9 C18 SING N N 15 1MT C9 N4 SING N N 16 1MT C18 C19 SING N N 17 1MT C18 C7 SING N N 18 1MT C19 C20 DOUB Y N 19 1MT N4 C8 SING N N 20 1MT C21 C20 SING Y N 21 1MT C5 C4 DOUB Y N 22 1MT C5 C6 SING Y N 23 1MT C4 C3 SING Y N 24 1MT C8 C7 SING N N 25 1MT C8 C15 SING N N 26 1MT C7 C6 SING N N 27 1MT C6 C2 DOUB Y N 28 1MT C3 C1 DOUB Y N 29 1MT C2 C1 SING Y N 30 1MT C2 F1 SING N N 31 1MT C1 CL1 SING N N 32 1MT C15 N1 SING N N 33 1MT C15 O1 DOUB N N 34 1MT N1 C17 SING N N 35 1MT C16 N3 SING N N 36 1MT C16 C17 SING N N 37 1MT C3 H1 SING N N 38 1MT C4 H2 SING N N 39 1MT C5 H3 SING N N 40 1MT C7 H4 SING N N 41 1MT C8 H5 SING N N 42 1MT C9 H6 SING N N 43 1MT C10 H7 SING N N 44 1MT C10 H8 SING N N 45 1MT C12 H9 SING N N 46 1MT C12 H10 SING N N 47 1MT C12 H11 SING N N 48 1MT C13 H12 SING N N 49 1MT C13 H13 SING N N 50 1MT C13 H14 SING N N 51 1MT C14 H15 SING N N 52 1MT C14 H16 SING N N 53 1MT C14 H17 SING N N 54 1MT N1 H18 SING N N 55 1MT C17 H19 SING N N 56 1MT C17 H20 SING N N 57 1MT C20 H21 SING N N 58 1MT C21 H22 SING N N 59 1MT C23 H23 SING N N 60 1MT N2 H24 SING N N 61 1MT C16 H25 SING N N 62 1MT C16 H26 SING N N 63 1MT N3 H27 SING N N 64 1MT N3 H28 SING N N 65 1MT N4 H30 SING N N 66 # 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 1MT SMILES ACDLabs 12.01 "Clc1cccc(c1F)C4C(C(=O)NCCN)NC(C24c3c(NC2=O)cc(Cl)cc3)CC(C)(C)C" 1MT InChI InChI 1.03 "InChI=1S/C25H29Cl2FN4O2/c1-24(2,3)12-18-25(15-8-7-13(26)11-17(15)31-23(25)34)19(14-5-4-6-16(27)20(14)28)21(32-18)22(33)30-10-9-29/h4-8,11,18-19,21,32H,9-10,12,29H2,1-3H3,(H,30,33)(H,31,34)/t18-,19-,21+,25+/m0/s1" 1MT InChIKey InChI 1.03 FNYZLFJBIYJBIK-MZFHRINRSA-N 1MT SMILES_CANONICAL CACTVS 3.370 "CC(C)(C)C[C@@H]1N[C@H]([C@H](c2cccc(Cl)c2F)[C@]13C(=O)Nc4cc(Cl)ccc34)C(=O)NCCN" 1MT SMILES CACTVS 3.370 "CC(C)(C)C[CH]1N[CH]([CH](c2cccc(Cl)c2F)[C]13C(=O)Nc4cc(Cl)ccc34)C(=O)NCCN" 1MT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)C[C@H]1[C@]2(c3ccc(cc3NC2=O)Cl)[C@H]([C@@H](N1)C(=O)NCCN)c4cccc(c4F)Cl" 1MT SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)CC1C2(c3ccc(cc3NC2=O)Cl)C(C(N1)C(=O)NCCN)c4cccc(c4F)Cl" # 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 1MT "SYSTEMATIC NAME" ACDLabs 12.01 "(2'S,3R,4'S,5'R)-N-(2-aminoethyl)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide" 1MT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2'R,3R,3'S,5'S)-N-(2-azanylethyl)-6-chloranyl-3'-(3-chloranyl-2-fluoranyl-phenyl)-5'-(2,2-dimethylpropyl)-2-oxidanylidene-spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1MT "Create component" 2013-04-02 RCSB 1MT "Initial release" 2013-05-01 RCSB #