data_NVB # _chem_comp.id NVB _chem_comp.name "N-methyl-4-[3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H23 N3 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-02-17 _chem_comp.pdbx_modified_date 2011-06-04 _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 465.522 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NVB _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 3LPB _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 NVB S1 S1 S 0 1 N N N 111.954 62.743 7.258 -4.668 2.013 -0.333 S1 NVB 1 NVB O2 O2 O 0 1 N N N 111.095 62.662 8.410 -5.139 2.111 -1.669 O2 NVB 2 NVB O3 O3 O 0 1 N N N 112.360 61.532 6.627 -3.920 3.039 0.305 O3 NVB 3 NVB N4 N4 N 0 1 N N N 111.097 63.616 6.203 -6.000 1.748 0.615 N4 NVB 4 NVB C6 C6 C 0 1 N N N 110.242 64.681 6.698 -5.847 1.568 2.060 C6 NVB 5 NVB C10 C10 C 0 1 Y N N 113.393 63.740 7.565 -3.678 0.557 -0.259 C10 NVB 6 NVB C11 C11 C 0 1 Y N N 113.895 63.816 8.873 -3.876 -0.458 -1.178 C11 NVB 7 NVB C13 C13 C 0 1 Y N N 115.045 64.556 9.144 -3.104 -1.600 -1.125 C13 NVB 8 NVB C15 C15 C 0 1 Y N N 115.678 65.280 8.097 -2.122 -1.730 -0.143 C15 NVB 9 NVB C16 C16 C 0 1 Y N N 115.156 65.222 6.789 -1.927 -0.704 0.780 C16 NVB 10 NVB C18 C18 C 0 1 Y N N 114.021 64.447 6.511 -2.702 0.436 0.714 C18 NVB 11 NVB C20 C20 C 0 1 Y N N 116.906 66.085 8.327 -1.290 -2.954 -0.081 C20 NVB 12 NVB C21 C21 C 0 1 Y N N 117.109 66.801 9.509 0.120 -2.857 -0.003 C21 NVB 13 NVB N22 N22 N 0 1 Y N N 116.158 66.823 10.469 0.726 -1.668 0.015 N22 NVB 14 NVB C23 C23 C 0 1 Y N N 116.337 67.572 11.587 2.046 -1.607 0.089 C23 NVB 15 NVB C24 C24 C 0 1 Y N N 117.516 68.296 11.766 2.812 -2.786 0.147 C24 NVB 16 NVB N26 N26 N 0 1 Y N N 118.452 68.278 10.798 2.229 -3.961 0.129 N26 NVB 17 NVB C27 C27 C 0 1 Y N N 118.274 67.568 9.666 0.894 -4.043 0.056 C27 NVB 18 NVB C28 C28 C 0 1 Y N N 119.275 67.565 8.672 0.249 -5.290 0.036 C28 NVB 19 NVB C30 C30 C 0 1 Y N N 119.105 66.813 7.498 -1.110 -5.357 -0.039 C30 NVB 20 NVB C32 C32 C 0 1 Y N N 117.913 66.090 7.328 -1.884 -4.204 -0.093 C32 NVB 21 NVB C34 C34 C 0 1 Y N N 115.255 67.514 12.607 2.721 -0.289 0.109 C34 NVB 22 NVB C35 C35 C 0 1 Y N N 114.051 66.916 12.294 4.114 -0.217 0.081 C35 NVB 23 NVB C37 C37 C 0 1 Y N N 113.024 66.834 13.252 4.743 1.015 0.101 C37 NVB 24 NVB C38 C38 C 0 1 Y N N 113.242 67.315 14.546 3.987 2.182 0.148 C38 NVB 25 NVB C39 C39 C 0 1 Y N N 114.459 67.879 14.882 2.598 2.113 0.176 C39 NVB 26 NVB C40 C40 C 0 1 Y N N 115.482 67.980 13.905 1.965 0.883 0.151 C40 NVB 27 NVB O42 O42 O 0 1 N N N 114.618 68.365 16.172 1.862 3.255 0.223 O42 NVB 28 NVB C43 C43 C 0 1 N N N 115.489 69.461 16.486 0.440 3.110 0.251 C43 NVB 29 NVB O47 O47 O 0 1 N N N 112.254 67.206 15.511 4.608 3.393 0.167 O47 NVB 30 NVB C48 C48 C 0 1 N N N 112.169 65.959 16.247 4.876 4.004 -1.097 C48 NVB 31 NVB O52 O52 O 0 1 N N N 111.779 66.283 12.967 6.101 1.085 0.074 O52 NVB 32 NVB C53 C53 C 0 1 N N N 111.340 65.848 11.645 6.814 -0.153 0.026 C53 NVB 33 NVB HN4 HN4 H 0 1 N N N 111.759 64.047 5.590 -6.882 1.712 0.212 HN4 NVB 34 NVB H6 H6 H 0 1 N N N 109.736 65.169 5.852 -6.826 1.406 2.512 H6 NVB 35 NVB H6A H6A H 0 1 N N N 109.490 64.260 7.381 -5.211 0.704 2.254 H6A NVB 36 NVB H6B H6B H 0 1 N N N 110.853 65.421 7.236 -5.391 2.459 2.491 H6B NVB 37 NVB H11 H11 H 0 1 N N N 113.388 63.299 9.674 -4.637 -0.356 -1.938 H11 NVB 38 NVB H13 H13 H 0 1 N N N 115.453 64.579 10.144 -3.260 -2.392 -1.843 H13 NVB 39 NVB H16 H16 H 0 1 N N N 115.633 65.778 5.996 -1.169 -0.799 1.543 H16 NVB 40 NVB H18 H18 H 0 1 N N N 113.631 64.390 5.506 -2.549 1.234 1.426 H18 NVB 41 NVB H24 H24 H 0 1 N N N 117.676 68.864 12.670 3.888 -2.723 0.206 H24 NVB 42 NVB H28 H28 H 0 1 N N N 120.176 68.143 8.814 0.832 -6.199 0.080 H28 NVB 43 NVB H30 H30 H 0 1 N N N 119.875 66.791 6.741 -1.594 -6.323 -0.054 H30 NVB 44 NVB H32 H32 H 0 1 N N N 117.760 65.527 6.419 -2.960 -4.284 -0.147 H32 NVB 45 NVB H35 H35 H 0 1 N N N 113.896 66.508 11.306 4.701 -1.123 0.045 H35 NVB 46 NVB H40 H40 H 0 1 N N N 116.435 68.417 14.164 0.887 0.829 0.168 H40 NVB 47 NVB H43 H43 H 0 1 N N N 115.449 69.664 17.566 -0.025 4.095 0.288 H43 NVB 48 NVB H43A H43A H 0 0 N N N 116.519 69.204 16.200 0.111 2.586 -0.647 H43A NVB 49 NVB H43B H43B H 0 0 N N N 115.167 70.355 15.933 0.150 2.538 1.132 H43B NVB 50 NVB H48 H48 H 0 1 N N N 111.345 66.017 16.973 3.939 4.163 -1.630 H48 NVB 51 NVB H48A H48A H 0 0 N N N 111.983 65.132 15.546 5.372 4.962 -0.939 H48A NVB 52 NVB H48B H48B H 0 0 N N N 113.115 65.782 16.779 5.522 3.353 -1.685 H48B NVB 53 NVB H53 H53 H 0 1 N N N 110.315 65.453 11.710 6.569 -0.747 0.906 H53 NVB 54 NVB H53A H53A H 0 0 N N N 111.361 66.702 10.952 6.531 -0.700 -0.873 H53A NVB 55 NVB H53B H53B H 0 0 N N N 112.013 65.060 11.276 7.885 0.046 0.008 H53B NVB 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 NVB S1 O2 DOUB N N 1 NVB S1 O3 DOUB N N 2 NVB S1 N4 SING N N 3 NVB S1 C10 SING N N 4 NVB N4 C6 SING N N 5 NVB C10 C11 DOUB Y N 6 NVB C10 C18 SING Y N 7 NVB C11 C13 SING Y N 8 NVB C13 C15 DOUB Y N 9 NVB C15 C16 SING Y N 10 NVB C15 C20 SING Y N 11 NVB C16 C18 DOUB Y N 12 NVB C20 C21 DOUB Y N 13 NVB C20 C32 SING Y N 14 NVB C21 N22 SING Y N 15 NVB C21 C27 SING Y N 16 NVB N22 C23 DOUB Y N 17 NVB C23 C24 SING Y N 18 NVB C23 C34 SING Y N 19 NVB C24 N26 DOUB Y N 20 NVB N26 C27 SING Y N 21 NVB C27 C28 DOUB Y N 22 NVB C28 C30 SING Y N 23 NVB C30 C32 DOUB Y N 24 NVB C34 C35 DOUB Y N 25 NVB C34 C40 SING Y N 26 NVB C35 C37 SING Y N 27 NVB C37 C38 DOUB Y N 28 NVB C37 O52 SING N N 29 NVB C38 C39 SING Y N 30 NVB C38 O47 SING N N 31 NVB C39 C40 DOUB Y N 32 NVB C39 O42 SING N N 33 NVB O42 C43 SING N N 34 NVB O47 C48 SING N N 35 NVB O52 C53 SING N N 36 NVB N4 HN4 SING N N 37 NVB C6 H6 SING N N 38 NVB C6 H6A SING N N 39 NVB C6 H6B SING N N 40 NVB C11 H11 SING N N 41 NVB C13 H13 SING N N 42 NVB C16 H16 SING N N 43 NVB C18 H18 SING N N 44 NVB C24 H24 SING N N 45 NVB C28 H28 SING N N 46 NVB C30 H30 SING N N 47 NVB C32 H32 SING N N 48 NVB C35 H35 SING N N 49 NVB C40 H40 SING N N 50 NVB C43 H43 SING N N 51 NVB C43 H43A SING N N 52 NVB C43 H43B SING N N 53 NVB C48 H48 SING N N 54 NVB C48 H48A SING N N 55 NVB C48 H48B SING N N 56 NVB C53 H53 SING N N 57 NVB C53 H53A SING N N 58 NVB C53 H53B 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 NVB SMILES_CANONICAL CACTVS 3.352 "CN[S](=O)(=O)c1ccc(cc1)c2cccc3ncc(nc23)c4cc(OC)c(OC)c(OC)c4" NVB SMILES CACTVS 3.352 "CN[S](=O)(=O)c1ccc(cc1)c2cccc3ncc(nc23)c4cc(OC)c(OC)c(OC)c4" NVB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CNS(=O)(=O)c1ccc(cc1)c2cccc3c2nc(cn3)c4cc(c(c(c4)OC)OC)OC" NVB SMILES "OpenEye OEToolkits" 1.7.0 "CNS(=O)(=O)c1ccc(cc1)c2cccc3c2nc(cn3)c4cc(c(c(c4)OC)OC)OC" NVB InChI InChI 1.03 "InChI=1S/C24H23N3O5S/c1-25-33(28,29)17-10-8-15(9-11-17)18-6-5-7-19-23(18)27-20(14-26-19)16-12-21(30-2)24(32-4)22(13-16)31-3/h5-14,25H,1-4H3" NVB InChIKey InChI 1.03 LYSCAOWDVVWGQK-UHFFFAOYSA-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 NVB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "N-methyl-4-[3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NVB "Create component" 2010-02-17 PDBJ NVB "Modify aromatic_flag" 2011-06-04 RCSB NVB "Modify descriptor" 2011-06-04 RCSB #