data_X8M # _chem_comp.id X8M _chem_comp.name IPRATROPIUM _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H30 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(3-ENDO,8-ANTI)-3-{[(2R)-3-HYDROXY-2-PHENYLPROPANOYL]OXY}-8-METHYL-8-(1-METHYLETHYL)-8-AZONIABICYCLO[3.2.1]OCTANE" _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2010-03-10 _chem_comp.pdbx_modified_date 2021-03-13 _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 332.457 _chem_comp.one_letter_code ? _chem_comp.three_letter_code X8M _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 2X8M _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 X8M CAA CAA C 0 1 N N N -39.121 16.754 -43.479 -5.690 0.668 -0.659 CAA X8M 1 X8M CAS CAS C 0 1 N N N -38.585 17.789 -44.470 -4.568 0.800 0.372 CAS X8M 2 X8M CAB CAB C 0 1 N N N -38.848 19.212 -43.972 -5.143 0.619 1.778 CAB X8M 3 X8M NAX NAX N 1 1 N N N -39.217 17.597 -45.785 -3.551 -0.231 0.123 NAX X8M 4 X8M CAC CAC C 0 1 N N N -40.671 17.801 -45.700 -4.133 -1.573 0.250 CAC X8M 5 X8M CAU CAU C 0 1 N N S -38.623 18.498 -46.782 -2.940 -0.050 -1.220 CAU X8M 6 X8M CAN CAN C 0 1 N N N -39.414 18.446 -48.092 -2.105 -1.307 -1.515 CAN X8M 7 X8M CAL CAL C 0 1 N N N -37.214 17.927 -46.951 -1.962 1.134 -1.037 CAL X8M 8 X8M CAM CAM C 0 1 N N N -37.395 16.432 -46.671 -1.606 1.123 0.464 CAM X8M 9 X8M CAV CAV C 0 1 N N R -38.880 16.274 -46.331 -2.402 -0.068 1.054 CAV X8M 10 X8M CAO CAO C 0 1 N N N -39.700 16.031 -47.602 -1.529 -1.327 0.924 CAO X8M 11 X8M CAT CAT C 0 1 N N R -39.347 17.041 -48.697 -0.962 -1.392 -0.499 CAT X8M 12 X8M OAP OAP O 0 1 N N N -38.009 16.800 -49.158 -0.047 -0.284 -0.709 OAP X8M 13 X8M CAQ CAQ C 0 1 N N N -37.939 15.650 -49.882 1.242 -0.492 -0.399 CAQ X8M 14 X8M OAD OAD O 0 1 N N N -38.951 14.981 -50.087 1.595 -1.564 0.032 OAD X8M 15 X8M CAW CAW C 0 1 N N R -36.583 15.211 -50.439 2.251 0.612 -0.590 CAW X8M 16 X8M CAK CAK C 0 1 N N N -35.718 16.454 -50.662 1.855 1.817 0.265 CAK X8M 17 X8M OAE OAE O 0 1 N N N -34.474 16.084 -51.262 2.743 2.904 -0.004 OAE X8M 18 X8M CAR CAR C 0 1 Y N N -35.906 14.280 -49.431 3.614 0.125 -0.172 CAR X8M 19 X8M CAI CAI C 0 1 Y N N -34.531 14.086 -49.475 4.651 0.105 -1.085 CAI X8M 20 X8M CAG CAG C 0 1 Y N N -33.913 13.249 -48.553 5.902 -0.342 -0.701 CAG X8M 21 X8M CAF CAF C 0 1 Y N N -34.673 12.604 -47.585 6.115 -0.768 0.596 CAF X8M 22 X8M CAH CAH C 0 1 Y N N -36.049 12.794 -47.538 5.078 -0.747 1.510 CAH X8M 23 X8M CAJ CAJ C 0 1 Y N N -36.665 13.632 -48.462 3.829 -0.296 1.127 CAJ X8M 24 X8M HAA1 HAA1 H 0 0 N N N -39.250 15.788 -43.990 -6.445 1.432 -0.474 HAA1 X8M 25 X8M HAA2 HAA2 H 0 0 N N N -38.408 16.637 -42.649 -5.280 0.796 -1.661 HAA2 X8M 26 X8M HAA3 HAA3 H 0 0 N N N -40.091 17.092 -43.085 -6.145 -0.319 -0.576 HAA3 X8M 27 X8M HAS HAS H 0 1 N N N -37.498 17.649 -44.561 -4.113 1.787 0.289 HAS X8M 28 X8M HAB1 HAB1 H 0 0 N N N -38.911 19.211 -42.874 -5.633 -0.352 1.849 HAB1 X8M 29 X8M HAB2 HAB2 H 0 0 N N N -38.026 19.870 -44.291 -4.337 0.673 2.510 HAB2 X8M 30 X8M HAB3 HAB3 H 0 0 N N N -39.796 19.578 -44.393 -5.869 1.408 1.978 HAB3 X8M 31 X8M HAC1 HAC1 H 0 0 N N N -40.974 17.852 -44.644 -4.938 -1.690 -0.475 HAC1 X8M 32 X8M HAC2 HAC2 H 0 0 N N N -40.939 18.741 -46.204 -3.364 -2.322 0.063 HAC2 X8M 33 X8M HAC3 HAC3 H 0 0 N N N -41.188 16.962 -46.189 -4.530 -1.704 1.257 HAC3 X8M 34 X8M HAU HAU H 0 1 N N N -38.623 19.557 -46.484 -3.687 0.137 -1.992 HAU X8M 35 X8M HAV HAV H 0 1 N N N -39.084 15.432 -45.653 -2.724 0.114 2.079 HAV X8M 36 X8M HAN1 HAN1 H 0 0 N N N -40.464 18.704 -47.891 -2.736 -2.192 -1.429 HAN1 X8M 37 X8M HAN2 HAN2 H 0 0 N N N -38.978 19.164 -48.803 -1.695 -1.245 -2.522 HAN2 X8M 38 X8M HAL1 HAL1 H 0 0 N N N -36.827 18.103 -47.966 -1.067 0.984 -1.640 HAL1 X8M 39 X8M HAL2 HAL2 H 0 0 N N N -36.481 18.399 -46.280 -2.448 2.072 -1.305 HAL2 X8M 40 X8M HAT HAT H 0 1 N N N -40.049 16.945 -49.539 -0.428 -2.332 -0.633 HAT X8M 41 X8M HAM1 HAM1 H 0 0 N N N -37.125 15.830 -47.551 -0.535 0.968 0.599 HAM1 X8M 42 X8M HAM2 HAM2 H 0 0 N N N -36.745 16.083 -45.855 -1.917 2.056 0.934 HAM2 X8M 43 X8M HAO1 HAO1 H 0 0 N N N -39.488 15.017 -47.973 -0.711 -1.279 1.643 HAO1 X8M 44 X8M HAO2 HAO2 H 0 0 N N N -40.766 16.146 -47.355 -2.135 -2.212 1.117 HAO2 X8M 45 X8M HAW HAW H 0 1 N N N -36.715 14.678 -51.392 2.276 0.904 -1.640 HAW X8M 46 X8M HAK1 HAK1 H 0 0 N N N -36.249 17.151 -51.327 0.834 2.114 0.024 HAK1 X8M 47 X8M HAK2 HAK2 H 0 0 N N N -35.522 16.936 -49.693 1.916 1.550 1.320 HAK2 X8M 48 X8M HAE HAE H 0 1 N N N -34.587 16.002 -52.202 2.552 3.704 0.505 HAE X8M 49 X8M HAI HAI H 0 1 N N N -33.940 14.587 -50.228 4.484 0.437 -2.099 HAI X8M 50 X8M HAJ HAJ H 0 1 N N N -37.734 13.780 -48.427 3.020 -0.276 1.842 HAJ X8M 51 X8M HAG HAG H 0 1 N N N -32.844 13.100 -48.589 6.712 -0.359 -1.416 HAG X8M 52 X8M HAF HAF H 0 1 N N N -34.194 11.954 -46.868 7.092 -1.118 0.896 HAF X8M 53 X8M HAH HAH H 0 1 N N N -36.639 12.292 -46.785 5.245 -1.081 2.524 HAH X8M 54 # # 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 X8M CAA CAS SING N N 1 X8M CAS CAB SING N N 2 X8M CAS NAX SING N N 3 X8M NAX CAC SING N N 4 X8M NAX CAU SING N N 5 X8M NAX CAV SING N N 6 X8M CAU CAN SING N N 7 X8M CAU CAL SING N N 8 X8M CAN CAT SING N N 9 X8M CAL CAM SING N N 10 X8M CAM CAV SING N N 11 X8M CAV CAO SING N N 12 X8M CAO CAT SING N N 13 X8M CAT OAP SING N N 14 X8M OAP CAQ SING N N 15 X8M CAQ OAD DOUB N N 16 X8M CAQ CAW SING N N 17 X8M CAW CAK SING N N 18 X8M CAW CAR SING N N 19 X8M CAK OAE SING N N 20 X8M CAR CAI SING Y N 21 X8M CAR CAJ DOUB Y N 22 X8M CAI CAG DOUB Y N 23 X8M CAG CAF SING Y N 24 X8M CAF CAH DOUB Y N 25 X8M CAH CAJ SING Y N 26 X8M CAA HAA1 SING N N 27 X8M CAA HAA2 SING N N 28 X8M CAA HAA3 SING N N 29 X8M CAS HAS SING N N 30 X8M CAB HAB1 SING N N 31 X8M CAB HAB2 SING N N 32 X8M CAB HAB3 SING N N 33 X8M CAC HAC1 SING N N 34 X8M CAC HAC2 SING N N 35 X8M CAC HAC3 SING N N 36 X8M CAU HAU SING N N 37 X8M CAV HAV SING N N 38 X8M CAN HAN1 SING N N 39 X8M CAN HAN2 SING N N 40 X8M CAL HAL1 SING N N 41 X8M CAL HAL2 SING N N 42 X8M CAT HAT SING N N 43 X8M CAM HAM1 SING N N 44 X8M CAM HAM2 SING N N 45 X8M CAO HAO1 SING N N 46 X8M CAO HAO2 SING N N 47 X8M CAW HAW SING N N 48 X8M CAK HAK1 SING N N 49 X8M CAK HAK2 SING N N 50 X8M OAE HAE SING N N 51 X8M CAI HAI SING N N 52 X8M CAJ HAJ SING N N 53 X8M CAG HAG SING N N 54 X8M CAF HAF SING N N 55 X8M CAH HAH SING N N 56 # # 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 X8M SMILES ACDLabs 10.04 "O=C(OC2CC1[N+](C)(C(CC1)C2)C(C)C)C(c3ccccc3)CO" X8M SMILES_CANONICAL CACTVS 3.352 "CC(C)[N@@+]1(C)[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@@H](CO)c3ccccc3" X8M SMILES CACTVS 3.352 "CC(C)[N+]1(C)[CH]2CC[CH]1C[CH](C2)OC(=O)[CH](CO)c3ccccc3" X8M SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CC(C)[N+]1([C@H]2CC[C@@H]1CC(C2)OC(=O)[C@@H](CO)c3ccccc3)C" X8M SMILES "OpenEye OEToolkits" 1.6.1 "CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3)C" X8M InChI InChI 1.03 "InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17+,18+,19-,21-/m0/s1" X8M InChIKey InChI 1.03 OEXHQOGQTVQTAT-KKKDIUQISA-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 X8M "SYSTEMATIC NAME" ACDLabs 10.04 "(3-endo,8-anti)-3-{[(2R)-3-hydroxy-2-phenylpropanoyl]oxy}-8-methyl-8-(1-methylethyl)-8-azoniabicyclo[3.2.1]octane" X8M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[(1S,5R)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenyl-propanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site X8M "Create component" 2010-03-10 EBI X8M "Modify aromatic_flag" 2011-06-04 RCSB X8M "Modify descriptor" 2011-06-04 RCSB X8M "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id X8M _pdbx_chem_comp_synonyms.name "(3-ENDO,8-ANTI)-3-{[(2R)-3-HYDROXY-2-PHENYLPROPANOYL]OXY}-8-METHYL-8-(1-METHYLETHYL)-8-AZONIABICYCLO[3.2.1]OCTANE" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##