data_45R # _chem_comp.id 45R _chem_comp.name "7-{[2-methoxy-4-(1H-pyrazol-4-yl)benzoyl]amino}-2,3,4,5-tetrahydro-1H-3-benzazepinium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H23 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2014-05-13 _chem_comp.pdbx_modified_date 2014-10-10 _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 363.433 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 45R _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 4d2v _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 45R C1 C1 C 0 1 N N N -5.750 -2.275 -22.073 2.349 3.374 -0.450 C1 45R 1 45R O2 O2 O 0 1 N N N -6.333 -2.420 -23.367 1.526 2.209 -0.361 O2 45R 2 45R C3 C3 C 0 1 Y N N -7.156 -3.522 -23.634 2.158 1.018 -0.206 C3 45R 3 45R C4 C4 C 0 1 Y N N -6.941 -4.736 -22.999 3.539 0.969 -0.140 C4 45R 4 45R C5 C5 C 0 1 Y N N -7.761 -5.832 -23.251 4.182 -0.257 0.021 C5 45R 5 45R C6 C6 C 0 1 Y N N -8.784 -5.699 -24.184 3.435 -1.433 0.114 C6 45R 6 45R C7 C7 C 0 1 Y N N -9.004 -4.502 -24.827 2.072 -1.391 0.049 C7 45R 7 45R C8 C8 C 0 1 Y N N -8.203 -3.395 -24.567 1.414 -0.168 -0.106 C8 45R 8 45R C9 C9 C 0 1 N N N -8.567 -2.187 -25.379 -0.057 -0.123 -0.169 C9 45R 9 45R O10 O10 O 0 1 N N N -9.459 -2.252 -26.218 -0.628 0.942 -0.309 O10 45R 10 45R N11 N11 N 0 1 N N N -7.880 -1.044 -25.156 -0.770 -1.263 -0.073 N11 45R 11 45R C12 C12 C 0 1 Y N N -8.013 0.161 -25.869 -2.167 -1.212 -0.022 C12 45R 12 45R C13 C13 C 0 1 Y N N -8.862 0.343 -26.946 -2.921 -2.229 -0.591 C13 45R 13 45R C14 C14 C 0 1 Y N N -8.932 1.567 -27.575 -4.301 -2.178 -0.540 C14 45R 14 45R C15 C15 C 0 1 Y N N -8.142 2.634 -27.156 -4.925 -1.111 0.080 C15 45R 15 45R C16 C16 C 0 1 N N N -8.319 3.930 -27.904 -6.438 -1.054 0.138 C16 45R 16 45R C17 C17 C 0 1 N N N -8.349 5.118 -26.957 -6.909 0.088 -0.769 C17 45R 17 45R N18 N18 N 1 1 N N N -6.989 5.658 -26.652 -6.895 1.356 -0.062 N18 45R 18 45R C19 C19 C 0 1 N N N -5.928 4.644 -26.381 -5.579 1.891 0.238 C19 45R 19 45R C20 C20 C 0 1 N N N -6.384 3.520 -25.461 -4.880 1.061 1.319 C20 45R 20 45R C21 C21 C 0 1 Y N N -7.284 2.465 -26.060 -4.181 -0.102 0.644 C21 45R 21 45R C22 C22 C 0 1 Y N N -7.237 1.225 -25.433 -2.802 -0.145 0.603 C22 45R 22 45R C23 C23 C 0 1 Y N N -7.505 -7.125 -22.610 5.662 -0.313 0.092 C23 45R 23 45R C24 C24 C 0 1 Y N N -6.332 -7.524 -22.004 6.542 0.785 0.013 C24 45R 24 45R N25 N25 N 0 1 Y N N -6.435 -8.768 -21.550 7.763 0.334 0.116 N25 45R 25 45R N26 N26 N 0 1 Y N N -7.683 -9.162 -21.889 7.714 -1.057 0.262 N26 45R 26 45R C27 C27 C 0 1 Y N N -8.357 -8.201 -22.537 6.421 -1.437 0.252 C27 45R 27 45R HN18 HN18 H 0 0 N N N -6.695 6.207 -27.435 -7.393 2.034 -0.618 HN18 45R 28 45R HN1A HN1A H 0 0 N N N -7.066 6.243 -25.845 -7.394 1.239 0.807 HN1A 45R 29 45R HN26 HN26 H 0 0 N N N -8.059 -10.065 -21.681 8.478 -1.646 0.359 HN26 45R 30 45R H1 H1 H 0 1 N N N -5.140 -1.360 -22.046 3.017 3.283 -1.307 H1 45R 31 45R H1A H1A H 0 1 N N N -6.547 -2.207 -21.318 1.719 4.255 -0.572 H1A 45R 32 45R H1B H1B H 0 1 N N N -5.114 -3.146 -21.858 2.939 3.472 0.462 H1B 45R 33 45R H4 H4 H 0 1 N N N -6.125 -4.832 -22.298 4.118 1.878 -0.212 H4 45R 34 45R H6 H6 H 0 1 N N N -9.415 -6.547 -24.407 3.938 -2.381 0.237 H6 45R 35 45R H7 H7 H 0 1 N N N -9.809 -4.421 -25.543 1.501 -2.305 0.121 H7 45R 36 45R HN11 HN11 H 0 0 N N N -7.212 -1.057 -24.412 -0.315 -2.119 -0.039 HN11 45R 37 45R H13 H13 H 0 1 N N N -9.472 -0.477 -27.295 -2.429 -3.061 -1.074 H13 45R 38 45R H14 H14 H 0 1 N N N -9.610 1.701 -28.405 -4.890 -2.968 -0.982 H14 45R 39 45R H16 H16 H 0 1 N N N -7.482 4.054 -28.607 -6.856 -1.997 -0.212 H16 45R 40 45R H16A H16A H 0 0 N N N -9.266 3.894 -28.463 -6.760 -0.866 1.162 H16A 45R 41 45R H17 H17 H 0 1 N N N -8.948 5.918 -27.417 -6.249 0.153 -1.634 H17 45R 42 45R H17A H17A H 0 0 N N N -8.820 4.803 -26.014 -7.923 -0.121 -1.109 H17A 45R 43 45R H19 H19 H 0 1 N N N -5.614 4.204 -27.339 -4.974 1.882 -0.668 H19 45R 44 45R H19A H19A H 0 0 N N N -5.072 5.152 -25.913 -5.682 2.919 0.587 H19A 45R 45 45R H20 H20 H 0 1 N N N -5.483 3.013 -25.085 -4.147 1.677 1.840 H20 45R 46 45R H20A H20A H 0 0 N N N -6.925 3.979 -24.620 -5.617 0.685 2.029 H20A 45R 47 45R H22 H22 H 0 1 N N N -6.581 1.087 -24.586 -2.220 0.648 1.051 H22 45R 48 45R H24 H24 H 0 1 N N N -5.449 -6.908 -21.911 6.256 1.819 -0.111 H24 45R 49 45R H27 H27 H 0 1 N N N -9.364 -8.260 -22.923 6.052 -2.447 0.349 H27 45R 50 # 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 45R C1 O2 SING N N 1 45R C1 H1 SING N N 2 45R C1 H1A SING N N 3 45R C1 H1B SING N N 4 45R O2 C3 SING N N 5 45R C3 C4 DOUB Y N 6 45R C3 C8 SING Y N 7 45R C4 C5 SING Y N 8 45R C4 H4 SING N N 9 45R C5 C6 DOUB Y N 10 45R C5 C23 SING N N 11 45R C6 C7 SING Y N 12 45R C6 H6 SING N N 13 45R C7 C8 DOUB Y N 14 45R C7 H7 SING N N 15 45R C8 C9 SING N N 16 45R C9 O10 DOUB N N 17 45R C9 N11 SING N N 18 45R N11 C12 SING N N 19 45R N11 HN11 SING N N 20 45R C12 C13 DOUB Y N 21 45R C12 C22 SING Y N 22 45R C13 C14 SING Y N 23 45R C13 H13 SING N N 24 45R C14 C15 DOUB Y N 25 45R C14 H14 SING N N 26 45R C15 C16 SING N N 27 45R C15 C21 SING Y N 28 45R C16 C17 SING N N 29 45R C16 H16 SING N N 30 45R C16 H16A SING N N 31 45R C17 N18 SING N N 32 45R C17 H17 SING N N 33 45R C17 H17A SING N N 34 45R N18 C19 SING N N 35 45R N18 HN18 SING N N 36 45R N18 HN1A SING N N 37 45R C19 C20 SING N N 38 45R C19 H19 SING N N 39 45R C19 H19A SING N N 40 45R C20 C21 SING N N 41 45R C20 H20 SING N N 42 45R C20 H20A SING N N 43 45R C21 C22 DOUB Y N 44 45R C22 H22 SING N N 45 45R C23 C24 SING Y N 46 45R C23 C27 DOUB Y N 47 45R C24 N25 DOUB Y N 48 45R C24 H24 SING N N 49 45R N25 N26 SING Y N 50 45R N26 C27 SING Y N 51 45R N26 HN26 SING N N 52 45R C27 H27 SING N N 53 # 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 45R SMILES ACDLabs 12.01 "O=C(c2c(OC)cc(c1cnnc1)cc2)Nc3cc4c(cc3)CC[NH2+]CC4" 45R InChI InChI 1.03 "InChI=1S/C21H22N4O2/c1-27-20-11-15(17-12-23-24-13-17)3-5-19(20)21(26)25-18-4-2-14-6-8-22-9-7-16(14)10-18/h2-5,10-13,22H,6-9H2,1H3,(H,23,24)(H,25,26)/p+1" 45R InChIKey InChI 1.03 GMZCYCKIXQZORP-UHFFFAOYSA-O 45R SMILES_CANONICAL CACTVS 3.385 "COc1cc(ccc1C(=O)Nc2ccc3CC[NH2+]CCc3c2)c4c[nH]nc4" 45R SMILES CACTVS 3.385 "COc1cc(ccc1C(=O)Nc2ccc3CC[NH2+]CCc3c2)c4c[nH]nc4" 45R SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cc(ccc1C(=O)Nc2ccc3c(c2)CC[NH2+]CC3)c4c[nH]nc4" 45R SMILES "OpenEye OEToolkits" 1.7.6 "COc1cc(ccc1C(=O)Nc2ccc3c(c2)CC[NH2+]CC3)c4c[nH]nc4" # 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 45R "SYSTEMATIC NAME" ACDLabs 12.01 "7-{[2-methoxy-4-(1H-pyrazol-4-yl)benzoyl]amino}-2,3,4,5-tetrahydro-1H-3-benzazepinium" 45R "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-methoxy-4-(1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium-7-yl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 45R "Create component" 2014-05-13 EBI 45R "Initial release" 2014-10-15 RCSB #