data_4A7 # _chem_comp.id 4A7 _chem_comp.name "2,4-dimethoxy-N-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H20 N2 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-19 _chem_comp.pdbx_modified_date 2015-06-19 _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 376.427 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4A7 _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 4YAD _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 4A7 NAO N1 N 0 1 N N N 5.193 1.318 28.912 -0.455 -2.300 0.241 NAO 4A7 1 4A7 CAS C1 C 0 1 Y N N 5.034 1.173 27.509 0.714 -1.561 0.030 CAS 4A7 2 4A7 CAK C2 C 0 1 Y N N 3.706 1.307 27.158 1.382 -0.995 1.108 CAK 4A7 3 4A7 CAU C3 C 0 1 Y N N 3.378 1.207 25.881 2.535 -0.266 0.898 CAU 4A7 4 4A7 CAN C4 C 0 1 N N N 1.914 1.324 25.484 3.263 0.350 2.065 CAN 4A7 5 4A7 CAM C5 C 0 1 N N N 1.605 0.387 24.367 4.768 0.333 1.795 CAM 4A7 6 4A7 CAR C6 C 0 1 N N N 2.607 0.389 23.274 5.048 0.874 0.419 CAR 4A7 7 4A7 OAD O1 O 0 1 N N N 2.084 0.486 22.075 6.050 1.529 0.225 OAD 4A7 8 4A7 NAY N2 N 0 1 N N N 3.855 0.953 23.517 4.199 0.641 -0.599 NAY 4A7 9 4A7 CAC C7 C 0 1 N N N 4.682 1.099 22.489 4.501 1.163 -1.933 CAC 4A7 10 4A7 CAW C8 C 0 1 Y N N 4.337 1.030 24.896 3.028 -0.099 -0.390 CAW 4A7 11 4A7 CAI C9 C 0 1 Y N N 5.670 0.950 25.236 2.359 -0.663 -1.467 CAI 4A7 12 4A7 CAG C10 C 0 1 Y N N 6.034 1.031 26.609 1.209 -1.398 -1.258 CAG 4A7 13 4A7 CAB C11 C 0 1 N N N 7.430 5.267 27.641 -3.173 -0.404 3.106 CAB 4A7 14 4A7 OAQ O2 O 0 1 N N N 6.819 4.367 28.486 -2.808 -0.901 1.817 OAQ 4A7 15 4A7 CAV C12 C 0 1 Y N N 7.665 3.182 28.743 -2.769 -0.002 0.798 CAV 4A7 16 4A7 CAL C13 C 0 1 Y N N 9.046 2.972 28.234 -3.181 1.305 1.009 CAL 4A7 17 4A7 CAT C14 C 0 1 Y N N 9.715 1.814 28.551 -3.140 2.219 -0.032 CAT 4A7 18 4A7 OAP O3 O 0 1 N N N 11.007 1.531 28.058 -3.543 3.501 0.172 OAP 4A7 19 4A7 CAA C15 C 0 1 N N N 12.204 1.295 28.772 -3.473 4.389 -0.945 CAA 4A7 20 4A7 CAH C16 C 0 1 Y N N 9.059 0.839 29.324 -2.686 1.825 -1.283 CAH 4A7 21 4A7 CAJ C17 C 0 1 Y N N 7.749 1.042 29.810 -2.276 0.522 -1.491 CAJ 4A7 22 4A7 CAX C18 C 0 1 Y N N 7.097 2.231 29.529 -2.311 -0.390 -0.453 CAX 4A7 23 4A7 SAZ S1 S 0 1 N N N 5.454 2.517 30.058 -1.780 -2.049 -0.720 SAZ 4A7 24 4A7 OAE O4 O 0 1 N N N 5.075 2.238 31.505 -1.318 -2.111 -2.063 OAE 4A7 25 4A7 OAF O5 O 0 1 N N N 4.957 3.889 29.597 -2.809 -2.886 -0.213 OAF 4A7 26 4A7 H1 H1 H 0 1 N N N 4.350 0.900 29.251 -0.488 -2.963 0.949 H1 4A7 27 4A7 H2 H2 H 0 1 N N N 2.952 1.489 27.909 0.999 -1.124 2.109 H2 4A7 28 4A7 H3 H3 H 0 1 N N N 1.707 2.355 25.161 2.929 1.379 2.199 H3 4A7 29 4A7 H4 H4 H 0 1 N N N 1.282 1.077 26.350 3.050 -0.221 2.968 H4 4A7 30 4A7 H5 H5 H 0 1 N N N 0.630 0.668 23.941 5.275 0.950 2.537 H5 4A7 31 4A7 H6 H6 H 0 1 N N N 1.546 -0.632 24.778 5.136 -0.690 1.862 H6 4A7 32 4A7 H7 H7 H 0 1 N N N 5.621 1.555 22.835 5.445 1.708 -1.905 H7 4A7 33 4A7 H8 H8 H 0 1 N N N 4.894 0.115 22.046 4.581 0.336 -2.638 H8 4A7 34 4A7 H9 H9 H 0 1 N N N 4.216 1.749 21.733 3.703 1.835 -2.250 H9 4A7 35 4A7 H10 H10 H 0 1 N N N 6.425 0.828 24.474 2.741 -0.533 -2.469 H10 4A7 36 4A7 H11 H11 H 0 1 N N N 7.067 0.981 26.920 0.688 -1.838 -2.096 H11 4A7 37 4A7 H12 H12 H 0 1 N N N 6.766 6.129 27.480 -2.511 0.418 3.379 H12 4A7 38 4A7 H13 H13 H 0 1 N N N 8.373 5.611 28.091 -4.203 -0.049 3.081 H13 4A7 39 4A7 H14 H14 H 0 1 N N N 7.640 4.780 26.677 -3.082 -1.203 3.842 H14 4A7 40 4A7 H15 H15 H 0 1 N N N 9.520 3.724 27.620 -3.534 1.610 1.983 H15 4A7 41 4A7 H16 H16 H 0 1 N N N 13.024 1.107 28.063 -2.442 4.457 -1.291 H16 4A7 42 4A7 H17 H17 H 0 1 N N N 12.445 2.176 29.385 -4.102 4.009 -1.751 H17 4A7 43 4A7 H18 H18 H 0 1 N N N 12.075 0.419 29.424 -3.823 5.377 -0.646 H18 4A7 44 4A7 H19 H19 H 0 1 N N N 9.569 -0.086 29.551 -2.654 2.537 -2.094 H19 4A7 45 4A7 H20 H20 H 0 1 N N N 7.260 0.277 30.395 -1.923 0.217 -2.465 H20 4A7 46 # 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 4A7 OAD CAR DOUB N N 1 4A7 CAC NAY SING N N 2 4A7 CAR NAY SING N N 3 4A7 CAR CAM SING N N 4 4A7 NAY CAW SING N N 5 4A7 CAM CAN SING N N 6 4A7 CAW CAI DOUB Y N 7 4A7 CAW CAU SING Y N 8 4A7 CAI CAG SING Y N 9 4A7 CAN CAU SING N N 10 4A7 CAU CAK DOUB Y N 11 4A7 CAG CAS DOUB Y N 12 4A7 CAK CAS SING Y N 13 4A7 CAS NAO SING N N 14 4A7 CAB OAQ SING N N 15 4A7 OAP CAT SING N N 16 4A7 OAP CAA SING N N 17 4A7 CAL CAT DOUB Y N 18 4A7 CAL CAV SING Y N 19 4A7 OAQ CAV SING N N 20 4A7 CAT CAH SING Y N 21 4A7 CAV CAX DOUB Y N 22 4A7 NAO SAZ SING N N 23 4A7 CAH CAJ DOUB Y N 24 4A7 CAX CAJ SING Y N 25 4A7 CAX SAZ SING N N 26 4A7 OAF SAZ DOUB N N 27 4A7 SAZ OAE DOUB N N 28 4A7 NAO H1 SING N N 29 4A7 CAK H2 SING N N 30 4A7 CAN H3 SING N N 31 4A7 CAN H4 SING N N 32 4A7 CAM H5 SING N N 33 4A7 CAM H6 SING N N 34 4A7 CAC H7 SING N N 35 4A7 CAC H8 SING N N 36 4A7 CAC H9 SING N N 37 4A7 CAI H10 SING N N 38 4A7 CAG H11 SING N N 39 4A7 CAB H12 SING N N 40 4A7 CAB H13 SING N N 41 4A7 CAB H14 SING N N 42 4A7 CAL H15 SING N N 43 4A7 CAA H16 SING N N 44 4A7 CAA H17 SING N N 45 4A7 CAA H18 SING N N 46 4A7 CAH H19 SING N N 47 4A7 CAJ H20 SING N N 48 # 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 4A7 SMILES ACDLabs 12.01 "O=S(=O)(c1ccc(OC)cc1OC)Nc2ccc3c(c2)CCC(=O)N3C" 4A7 InChI InChI 1.03 "InChI=1S/C18H20N2O5S/c1-20-15-7-5-13(10-12(15)4-9-18(20)21)19-26(22,23)17-8-6-14(24-2)11-16(17)25-3/h5-8,10-11,19H,4,9H2,1-3H3" 4A7 InChIKey InChI 1.03 GVIOXIPLOUEGTN-UHFFFAOYSA-N 4A7 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(c(OC)c1)[S](=O)(=O)Nc2ccc3N(C)C(=O)CCc3c2" 4A7 SMILES CACTVS 3.385 "COc1ccc(c(OC)c1)[S](=O)(=O)Nc2ccc3N(C)C(=O)CCc3c2" 4A7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN1c2ccc(cc2CCC1=O)NS(=O)(=O)c3ccc(cc3OC)OC" 4A7 SMILES "OpenEye OEToolkits" 1.9.2 "CN1c2ccc(cc2CCC1=O)NS(=O)(=O)c3ccc(cc3OC)OC" # 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 4A7 "SYSTEMATIC NAME" ACDLabs 12.01 "2,4-dimethoxy-N-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)benzenesulfonamide" 4A7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2,4-dimethoxy-N-(1-methyl-2-oxidanylidene-3,4-dihydroquinolin-6-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 4A7 "Create component" 2015-02-19 RCSB 4A7 "Initial release" 2015-06-24 RCSB #