data_42G # _chem_comp.id 42G _chem_comp.name "4-{(2R)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}-N-[2-(4-sulfamoylphenyl)ethyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H29 N3 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "aryloxy-2-hydroxypropylammine sulfonamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-07 _chem_comp.pdbx_modified_date 2020-06-17 _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 435.537 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 42G _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 5WLV _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 42G C01 C1 C 0 1 Y N N -5.297 2.350 16.093 -7.590 -0.022 0.040 C01 42G 1 42G C02 C2 C 0 1 Y N N -4.013 2.374 15.678 -6.913 -0.315 1.209 C02 42G 2 42G C03 C3 C 0 1 Y N N -3.532 3.454 15.012 -5.586 0.049 1.349 C03 42G 3 42G C04 C4 C 0 1 Y N N -4.365 4.506 14.789 -4.937 0.706 0.320 C04 42G 4 42G C05 C5 C 0 1 Y N N -5.656 4.478 15.191 -5.614 0.998 -0.849 C05 42G 5 42G C06 C6 C 0 1 Y N N -6.136 3.391 15.848 -6.938 0.629 -0.992 C06 42G 6 42G S07 S1 S 0 1 N N N -5.952 0.904 17.000 -9.280 -0.484 -0.139 S07 42G 7 42G O08 O1 O 0 1 N N N -5.479 0.949 18.336 -9.527 -0.573 -1.536 O08 42G 8 42G O09 O2 O 0 1 N N N -7.339 1.031 16.935 -9.498 -1.564 0.759 O09 42G 9 42G N10 N1 N 0 1 N N N -5.324 -0.489 16.297 -10.196 0.778 0.418 N10 42G 10 42G C11 C7 C 0 1 N N N -3.876 5.723 14.046 -3.491 1.103 0.474 C11 42G 11 42G C12 C8 C 0 1 N N N -4.871 5.869 12.921 -2.595 -0.032 -0.027 C12 42G 12 42G N13 N2 N 0 1 N N N -4.657 7.046 12.145 -1.190 0.354 0.122 N13 42G 13 42G C14 C9 C 0 1 N N N -5.645 7.512 11.189 -0.214 -0.495 -0.257 C14 42G 14 42G O15 O3 O 0 1 N N N -6.613 6.920 10.954 -0.500 -1.581 -0.722 O15 42G 15 42G C16 C10 C 0 1 Y N N -5.133 8.733 10.426 1.202 -0.105 -0.106 C16 42G 16 42G C17 C11 C 0 1 Y N N -5.869 9.375 9.483 1.533 1.140 0.433 C17 42G 17 42G C18 C12 C 0 1 Y N N -5.332 10.430 8.765 2.855 1.497 0.577 C18 42G 18 42G C19 C13 C 0 1 Y N N -4.017 10.815 8.952 3.860 0.620 0.186 C19 42G 19 42G C20 C14 C 0 1 Y N N -3.272 10.145 9.885 3.535 -0.620 -0.351 C20 42G 20 42G C21 C15 C 0 1 Y N N -3.821 9.072 10.590 2.215 -0.984 -0.498 C21 42G 21 42G O22 O4 O 0 1 N N N -3.478 11.871 8.207 5.162 0.976 0.329 O22 42G 22 42G C23 C16 C 0 1 N N N -3.607 11.688 6.824 6.144 0.027 -0.093 C23 42G 23 42G C24 C17 C 0 1 N N R -2.510 12.424 6.087 7.542 0.601 0.144 C24 42G 24 42G O25 O5 O 0 1 N N N -1.324 11.723 6.229 7.736 1.743 -0.692 O25 42G 25 42G C26 C18 C 0 1 N N N -2.443 13.844 6.656 8.592 -0.461 -0.191 C26 42G 26 42G N27 N3 N 0 1 N N N -1.685 14.047 7.892 9.928 0.047 0.150 N27 42G 27 42G C28 C19 C 0 1 N N N -0.435 14.650 7.502 10.964 -0.947 -0.159 C28 42G 28 42G C29 C20 C 0 1 N N N -0.068 15.946 8.198 12.298 -0.237 -0.397 C29 42G 29 42G C30 C21 C 0 1 N N N 0.782 13.757 7.494 11.105 -1.917 1.016 C30 42G 30 42G H1 H1 H 0 1 N N N -3.367 1.532 15.876 -7.420 -0.827 2.013 H1 42G 31 42G H2 H2 H 0 1 N N N -2.509 3.478 14.666 -5.057 -0.179 2.263 H2 42G 32 42G H3 H3 H 0 1 N N N -6.304 5.318 14.990 -5.107 1.511 -1.653 H3 42G 33 42G H4 H4 H 0 1 N N N -7.166 3.354 16.170 -7.467 0.858 -1.905 H4 42G 34 42G H5 H5 H 0 1 N N N -5.671 -1.293 16.780 -9.764 1.578 0.757 H5 42G 35 42G H6 H6 H 0 1 N N N -5.601 -0.532 15.337 -11.164 0.719 0.404 H6 42G 36 42G H7 H7 H 0 1 N N N -2.860 5.564 13.655 -3.298 2.003 -0.110 H7 42G 37 42G H8 H8 H 0 1 N N N -3.884 6.610 14.696 -3.278 1.298 1.525 H8 42G 38 42G H9 H9 H 0 1 N N N -5.883 5.910 13.350 -2.788 -0.932 0.556 H9 42G 39 42G H10 H10 H 0 1 N N N -4.787 4.993 12.261 -2.809 -0.227 -1.078 H10 42G 40 42G H11 H11 H 0 1 N N N -3.808 7.561 12.262 -0.962 1.221 0.493 H11 42G 41 42G H12 H12 H 0 1 N N N -6.884 9.060 9.291 0.753 1.822 0.737 H12 42G 42 42G H13 H13 H 0 1 N N N -5.947 10.958 8.051 3.112 2.460 0.994 H13 42G 43 42G H14 H14 H 0 1 N N N -2.253 10.448 10.077 4.319 -1.298 -0.654 H14 42G 44 42G H15 H15 H 0 1 N N N -3.203 8.506 11.271 1.964 -1.950 -0.912 H15 42G 45 42G H16 H16 H 0 1 N N N -4.584 12.074 6.498 6.027 -0.894 0.478 H16 42G 46 42G H17 H17 H 0 1 N N N -3.541 10.615 6.593 6.012 -0.184 -1.154 H17 42G 47 42G H18 H18 H 0 1 N N N -2.788 12.491 5.025 7.642 0.894 1.189 H18 42G 48 42G H19 H19 H 0 1 N N N -1.424 10.853 5.860 7.661 1.556 -1.638 H19 42G 49 42G H20 H20 H 0 1 N N N -1.992 14.486 5.885 8.390 -1.365 0.384 H20 42G 50 42G H21 H21 H 0 1 N N N -3.476 14.171 6.847 8.551 -0.690 -1.255 H21 42G 51 42G H22 H22 H 0 1 N N N -2.185 14.654 8.510 10.113 0.920 -0.321 H22 42G 52 42G H24 H24 H 0 1 N N N -0.571 14.936 6.449 10.681 -1.500 -1.054 H24 42G 53 42G H25 H25 H 0 1 N N N -0.942 16.614 8.215 12.580 0.316 0.498 H25 42G 54 42G H26 H26 H 0 1 N N N 0.250 15.731 9.229 13.066 -0.975 -0.626 H26 42G 55 42G H27 H27 H 0 1 N N N 0.755 16.434 7.655 12.197 0.454 -1.234 H27 42G 56 42G H28 H28 H 0 1 N N N 1.662 14.338 7.180 10.155 -2.423 1.186 H28 42G 57 42G H29 H29 H 0 1 N N N 0.949 13.356 8.505 11.874 -2.655 0.787 H29 42G 58 42G H30 H30 H 0 1 N N N 0.622 12.926 6.792 11.388 -1.364 1.912 H30 42G 59 # # 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 42G C24 O25 SING N N 1 42G C24 C26 SING N N 2 42G C24 C23 SING N N 3 42G C26 N27 SING N N 4 42G C23 O22 SING N N 5 42G C30 C28 SING N N 6 42G C28 N27 SING N N 7 42G C28 C29 SING N N 8 42G O22 C19 SING N N 9 42G C18 C19 DOUB Y N 10 42G C18 C17 SING Y N 11 42G C19 C20 SING Y N 12 42G C17 C16 DOUB Y N 13 42G C20 C21 DOUB Y N 14 42G C16 C21 SING Y N 15 42G C16 C14 SING N N 16 42G O15 C14 DOUB N N 17 42G C14 N13 SING N N 18 42G N13 C12 SING N N 19 42G C12 C11 SING N N 20 42G C11 C04 SING N N 21 42G C04 C03 DOUB Y N 22 42G C04 C05 SING Y N 23 42G C03 C02 SING Y N 24 42G C05 C06 DOUB Y N 25 42G C02 C01 DOUB Y N 26 42G C06 C01 SING Y N 27 42G C01 S07 SING N N 28 42G N10 S07 SING N N 29 42G O09 S07 DOUB N N 30 42G S07 O08 DOUB N N 31 42G C02 H1 SING N N 32 42G C03 H2 SING N N 33 42G C05 H3 SING N N 34 42G C06 H4 SING N N 35 42G N10 H5 SING N N 36 42G N10 H6 SING N N 37 42G C11 H7 SING N N 38 42G C11 H8 SING N N 39 42G C12 H9 SING N N 40 42G C12 H10 SING N N 41 42G N13 H11 SING N N 42 42G C17 H12 SING N N 43 42G C18 H13 SING N N 44 42G C20 H14 SING N N 45 42G C21 H15 SING N N 46 42G C23 H16 SING N N 47 42G C23 H17 SING N N 48 42G C24 H18 SING N N 49 42G O25 H19 SING N N 50 42G C26 H20 SING N N 51 42G C26 H21 SING N N 52 42G N27 H22 SING N N 53 42G C28 H24 SING N N 54 42G C29 H25 SING N N 55 42G C29 H26 SING N N 56 42G C29 H27 SING N N 57 42G C30 H28 SING N N 58 42G C30 H29 SING N N 59 42G C30 H30 SING N N 60 # # 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 42G SMILES ACDLabs 12.01 "c1(S(=O)(=O)N)ccc(cc1)CCNC(=O)c2ccc(cc2)OCC(O)CNC(C)C" 42G InChI InChI 1.03 "InChI=1S/C21H29N3O5S/c1-15(2)24-13-18(25)14-29-19-7-5-17(6-8-19)21(26)23-12-11-16-3-9-20(10-4-16)30(22,27)28/h3-10,15,18,24-25H,11-14H2,1-2H3,(H,23,26)(H2,22,27,28)/t18-/m1/s1" 42G InChIKey InChI 1.03 GSFLHNJHWSDSTE-GOSISDBHSA-N 42G SMILES_CANONICAL CACTVS 3.385 "CC(C)NC[C@@H](O)COc1ccc(cc1)C(=O)NCCc2ccc(cc2)[S](N)(=O)=O" 42G SMILES CACTVS 3.385 "CC(C)NC[CH](O)COc1ccc(cc1)C(=O)NCCc2ccc(cc2)[S](N)(=O)=O" 42G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)NC[C@H](COc1ccc(cc1)C(=O)NCCc2ccc(cc2)S(=O)(=O)N)O" 42G SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)NCC(COc1ccc(cc1)C(=O)NCCc2ccc(cc2)S(=O)(=O)N)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 42G "SYSTEMATIC NAME" ACDLabs 12.01 "4-{(2R)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}-N-[2-(4-sulfamoylphenyl)ethyl]benzamide" 42G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[(2~{R})-2-oxidanyl-3-(propan-2-ylamino)propoxy]-~{N}-[2-(4-sulfamoylphenyl)ethyl]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 42G "Create component" 2017-08-07 RCSB 42G "Initial release" 2018-08-01 RCSB 42G "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 42G _pdbx_chem_comp_synonyms.name "aryloxy-2-hydroxypropylammine sulfonamide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##