data_CVD # _chem_comp.id CVD _chem_comp.name "(2S)-1-(8H-CARBAZOL-4-YLOXY)-3-[2-(2-METHOXYPHENOXY)ETHYLAMINO]PROPAN-2-OL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H26 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms CARVEDILOL _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-03-12 _chem_comp.pdbx_modified_date 2021-03-01 _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 406.474 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CVD _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 4AMJ _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 CVD O1 O1 O 0 1 N N N 11.425 -11.127 21.528 -0.101 0.008 -0.607 O1 CVD 1 CVD C1 C1 C 0 1 N N S 10.588 -10.424 20.608 0.202 -1.014 0.345 C1 CVD 2 CVD C2 C2 C 0 1 N N N 9.211 -10.352 21.223 1.529 -1.679 -0.026 C2 CVD 3 CVD O2 O2 O 0 1 N N N 8.341 -9.828 20.207 2.588 -0.728 0.091 O2 CVD 4 CVD C3 C3 C 0 1 Y N N 7.017 -9.715 20.487 3.842 -1.160 -0.205 C3 CVD 5 CVD C14 C14 C 0 1 Y N N 6.573 -10.000 21.761 4.050 -2.471 -0.599 C14 CVD 6 CVD C13 C13 C 0 1 Y N N 5.224 -9.855 22.044 5.328 -2.912 -0.900 C13 CVD 7 CVD C12 C12 C 0 1 Y N N 4.366 -9.415 21.098 6.406 -2.056 -0.813 C12 CVD 8 CVD C6 C6 C 0 1 Y N N 4.811 -9.105 19.844 6.219 -0.734 -0.419 C6 CVD 9 CVD C4 C4 C 0 1 Y N N 6.139 -9.218 19.547 4.926 -0.283 -0.119 C4 CVD 10 CVD C5 C5 C 0 1 Y N N 6.312 -8.902 18.211 5.053 1.138 0.251 C5 CVD 11 CVD C8 C8 C 0 1 Y N N 7.441 -8.853 17.431 4.138 2.110 0.647 C8 CVD 12 CVD C11 C11 C 0 1 Y N N 7.355 -8.415 16.077 4.575 3.386 0.933 C11 CVD 13 CVD C10 C10 C 0 1 Y N N 6.145 -8.050 15.547 5.920 3.702 0.828 C10 CVD 14 CVD C9 C9 C 0 1 Y N N 5.002 -8.137 16.363 6.837 2.749 0.438 C9 CVD 15 CVD C7 C7 C 0 1 Y N N 5.094 -8.525 17.689 6.415 1.456 0.145 C7 CVD 16 CVD N1 N1 N 0 1 Y N N 4.191 -8.694 18.712 7.099 0.319 -0.249 N1 CVD 17 CVD C15 C15 C 0 1 N N N 10.455 -11.224 19.312 -0.913 -2.061 0.341 C15 CVD 18 CVD N2 N2 N 0 1 N N N 11.700 -12.011 19.128 -2.187 -1.422 0.697 N2 CVD 19 CVD C16 C16 C 0 1 N N N 11.726 -12.571 17.729 -3.283 -2.400 0.703 C16 CVD 20 CVD C17 C17 C 0 1 N N N 13.015 -13.363 17.588 -4.590 -1.699 1.077 C17 CVD 21 CVD O3 O3 O 0 1 N N N 14.057 -12.415 17.349 -4.932 -0.754 0.061 O3 CVD 22 CVD C18 C18 C 0 1 Y N N 15.414 -12.764 17.416 -6.075 -0.041 0.241 C18 CVD 23 CVD C23 C23 C 0 1 Y N N 15.993 -13.169 18.594 -6.851 -0.244 1.371 C23 CVD 24 CVD C22 C22 C 0 1 Y N N 17.342 -13.535 18.654 -8.012 0.482 1.553 C22 CVD 25 CVD C21 C21 C 0 1 Y N N 18.145 -13.470 17.518 -8.404 1.413 0.608 C21 CVD 26 CVD C20 C20 C 0 1 Y N N 17.582 -13.029 16.341 -7.635 1.622 -0.521 C20 CVD 27 CVD C19 C19 C 0 1 Y N N 16.216 -12.703 16.282 -6.466 0.901 -0.707 C19 CVD 28 CVD O4 O4 O 0 1 N N N 15.652 -12.281 15.081 -5.705 1.109 -1.815 O4 CVD 29 CVD C24 C24 C 0 1 N N N 16.219 -12.749 13.844 -6.168 2.090 -2.744 C24 CVD 30 CVD H1 H1 H 0 1 N N N 12.303 -11.191 21.172 -0.187 -0.314 -1.515 H1 CVD 31 CVD HA HA H 0 1 N N N 10.970 -9.415 20.396 0.282 -0.572 1.338 HA CVD 32 CVD H21C H21C H 0 0 N N N 8.878 -11.355 21.529 1.716 -2.516 0.647 H21C CVD 33 CVD H22C H22C H 0 0 N N N 9.219 -9.685 22.098 1.479 -2.043 -1.052 H22C CVD 34 CVD H151 H151 H 0 0 N N N 9.591 -11.902 19.379 -0.993 -2.503 -0.653 H151 CVD 35 CVD H152 H152 H 0 0 N N N 10.318 -10.538 18.463 -0.682 -2.841 1.067 H152 CVD 36 CVD H14 H14 H 0 1 N N N 7.263 -10.330 22.524 3.214 -3.151 -0.671 H14 CVD 37 CVD H13 H13 H 0 1 N N N 4.855 -10.096 23.030 5.482 -3.936 -1.207 H13 CVD 38 CVD H12 H12 H 0 1 N N N 3.318 -9.307 21.335 7.397 -2.413 -1.050 H12 CVD 39 CVD H8 H8 H 0 1 N N N 8.395 -9.147 17.844 3.089 1.866 0.728 H8 CVD 40 CVD H11 H11 H 0 1 N N N 8.245 -8.371 15.468 3.867 4.141 1.239 H11 CVD 41 CVD H10 H10 H 0 1 N N N 6.071 -7.704 14.527 6.254 4.705 1.054 H10 CVD 42 CVD H91 H91 H 0 1 N N N 4.035 -7.897 15.947 7.883 3.006 0.360 H91 CVD 43 CVD H2 H2 H 0 1 N N N 12.494 -11.419 19.267 -2.118 -0.950 1.586 H2 CVD 44 CVD H161 H161 H 0 0 N N N 10.859 -13.230 17.570 -3.379 -2.844 -0.288 H161 CVD 45 CVD H162 H162 H 0 0 N N N 11.704 -11.752 16.995 -3.068 -3.182 1.432 H162 CVD 46 CVD H171 H171 H 0 0 N N N 13.218 -13.924 18.512 -5.386 -2.438 1.169 H171 CVD 47 CVD H172 H172 H 0 0 N N N 12.939 -14.063 16.743 -4.465 -1.180 2.028 H172 CVD 48 CVD H23 H23 H 0 1 N N N 15.395 -13.206 19.492 -6.547 -0.971 2.110 H23 CVD 49 CVD H22 H22 H 0 1 N N N 17.764 -13.871 19.590 -8.616 0.322 2.434 H22 CVD 50 CVD H21 H21 H 0 1 N N N 19.185 -13.759 17.559 -9.312 1.979 0.753 H21 CVD 51 CVD H20 H20 H 0 1 N N N 18.195 -12.933 15.457 -7.943 2.350 -1.257 H20 CVD 52 CVD H241 H241 H 0 0 N N N 15.658 -12.323 12.999 -7.153 1.805 -3.114 H241 CVD 53 CVD H242 H242 H 0 0 N N N 17.271 -12.435 13.781 -6.233 3.059 -2.248 H242 CVD 54 CVD H243 H243 H 0 0 N N N 16.161 -13.847 13.806 -5.471 2.156 -3.580 H243 CVD 55 CVD HN1 HN1 H 0 1 N N N 3.207 -8.535 18.631 8.057 0.271 -0.396 HN1 CVD 56 # # 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 CVD O1 C1 SING N N 1 CVD C1 C2 SING N N 2 CVD C1 C15 SING N N 3 CVD C2 O2 SING N N 4 CVD O2 C3 SING N N 5 CVD C3 C14 SING Y N 6 CVD C3 C4 DOUB Y N 7 CVD C14 C13 DOUB Y N 8 CVD C13 C12 SING Y N 9 CVD C12 C6 DOUB Y N 10 CVD C6 C4 SING Y N 11 CVD C6 N1 SING Y N 12 CVD C4 C5 SING Y N 13 CVD C5 C8 DOUB Y N 14 CVD C5 C7 SING Y N 15 CVD C8 C11 SING Y N 16 CVD C11 C10 DOUB Y N 17 CVD C10 C9 SING Y N 18 CVD C9 C7 DOUB Y N 19 CVD C7 N1 SING Y N 20 CVD C15 N2 SING N N 21 CVD N2 C16 SING N N 22 CVD C16 C17 SING N N 23 CVD C17 O3 SING N N 24 CVD O3 C18 SING N N 25 CVD C18 C23 SING Y N 26 CVD C18 C19 DOUB Y N 27 CVD C23 C22 DOUB Y N 28 CVD C22 C21 SING Y N 29 CVD C21 C20 DOUB Y N 30 CVD C20 C19 SING Y N 31 CVD C19 O4 SING N N 32 CVD O4 C24 SING N N 33 CVD O1 H1 SING N N 34 CVD C1 HA SING N N 35 CVD C2 H21C SING N N 36 CVD C2 H22C SING N N 37 CVD C15 H151 SING N N 38 CVD C15 H152 SING N N 39 CVD C14 H14 SING N N 40 CVD C13 H13 SING N N 41 CVD C12 H12 SING N N 42 CVD C8 H8 SING N N 43 CVD C11 H11 SING N N 44 CVD C10 H10 SING N N 45 CVD C9 H91 SING N N 46 CVD N1 HN1 SING N N 47 CVD N2 H2 SING N N 48 CVD C16 H161 SING N N 49 CVD C16 H162 SING N N 50 CVD C17 H171 SING N N 51 CVD C17 H172 SING N N 52 CVD C23 H23 SING N N 53 CVD C22 H22 SING N N 54 CVD C21 H21 SING N N 55 CVD C20 H20 SING N N 56 CVD C24 H241 SING N N 57 CVD C24 H242 SING N N 58 CVD C24 H243 SING N N 59 # # 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 CVD SMILES ACDLabs 12.01 "O(c4ccccc4OCCNCC(O)COc3cccc2c3c1c(cccc1)n2)C" CVD InChI InChI 1.03 "InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3/t17-/m0/s1" CVD InChIKey InChI 1.03 OGHNVEJMJSYVRP-KRWDZBQOSA-N CVD SMILES_CANONICAL CACTVS 3.370 "COc1ccccc1OCCNC[C@H](O)COc2cccc3[nH]c4ccccc4c23" CVD SMILES CACTVS 3.370 "COc1ccccc1OCCNC[CH](O)COc2cccc3[nH]c4ccccc4c23" CVD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1ccccc1OCCNC[C@@H](COc2cccc3c2c4ccccc4[nH]3)O" CVD SMILES "OpenEye OEToolkits" 1.7.6 "COc1ccccc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)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 CVD "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-1-(9H-carbazol-4-yloxy)-3-{[2-(2-methoxyphenoxy)ethyl]amino}propan-2-ol" CVD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CVD "Create component" 2012-03-12 EBI CVD "Other modification" 2012-03-14 EBI CVD "Other modification" 2014-05-12 EBI CVD "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CVD _pdbx_chem_comp_synonyms.name CARVEDILOL _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##