data_4QH # _chem_comp.id 4QH _chem_comp.name "3,4-dimethoxy-N-[6-(4-methoxyphenoxy)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H25 N3 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-11 _chem_comp.pdbx_modified_date 2015-06-12 _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 499.536 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4QH _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 4ZQL _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 4QH CAC C1 C 0 1 N N N -19.721 -5.567 32.850 -3.757 1.503 -1.958 CAC 4QH 1 4QH OAU O1 O 0 1 N N N -18.302 -5.532 32.683 -3.812 0.127 -2.340 OAU 4QH 2 4QH CBA C2 C 0 1 Y N N -17.780 -4.499 31.929 -3.479 -0.790 -1.392 CBA 4QH 3 4QH CAO C3 C 0 1 Y N N -18.352 -3.230 31.843 -3.109 -0.375 -0.123 CAO 4QH 4 4QH CAZ C4 C 0 1 Y N N -16.593 -4.772 31.219 -3.516 -2.148 -1.693 CAZ 4QH 5 4QH OAT O2 O 0 1 N N N -16.084 -6.034 31.313 -3.883 -2.561 -2.936 OAT 4QH 6 4QH CAB C5 C 0 1 N N N -16.895 -7.009 30.589 -3.898 -3.970 -3.173 CAB 4QH 7 4QH CAM C6 C 0 1 Y N N -15.978 -3.811 30.413 -3.176 -3.079 -0.725 CAM 4QH 8 4QH CAN C7 C 0 1 Y N N -16.548 -2.543 30.334 -2.803 -2.657 0.538 CAN 4QH 9 4QH CBC C8 C 0 1 Y N N -17.725 -2.255 31.055 -2.772 -1.308 0.839 CBC 4QH 10 4QH SBI S1 S 0 1 N N N -18.457 -0.622 30.946 -2.294 -0.778 2.450 SBI 4QH 11 4QH OAG O3 O 0 1 N N N -18.435 -0.208 29.471 -2.868 0.509 2.635 OAG 4QH 12 4QH OAH O4 O 0 1 N N N -19.918 -0.691 31.388 -2.541 -1.872 3.322 OAH 4QH 13 4QH NAR N1 N 0 1 N N N -17.488 0.608 31.933 -0.653 -0.559 2.427 NAR 4QH 14 4QH CAY C9 C 0 1 Y N N -17.609 0.717 33.300 -0.083 0.379 1.556 CAY 4QH 15 4QH CAP C10 C 0 1 Y N N -18.831 0.866 33.993 -0.748 1.563 1.283 CAP 4QH 16 4QH CBE C11 C 0 1 Y N N -18.844 0.956 35.344 -0.182 2.491 0.421 CBE 4QH 17 4QH NBG N2 N 0 1 N N N -19.841 1.133 36.195 -0.594 3.741 -0.041 NBG 4QH 18 4QH CAD C12 C 0 1 N N N -21.282 1.210 35.873 -1.841 4.419 0.320 CAD 4QH 19 4QH CBD C13 C 0 1 N N N -19.305 1.151 37.419 0.350 4.218 -0.874 CBD 4QH 20 4QH OAF O5 O 0 1 N N N -19.934 1.296 38.445 0.299 5.288 -1.451 OAF 4QH 21 4QH NBH N3 N 0 1 N N N -17.974 1.011 37.365 1.357 3.330 -0.974 NBH 4QH 22 4QH CAE C14 C 0 1 N N N -17.090 1.020 38.524 2.566 3.493 -1.786 CAE 4QH 23 4QH CBF C15 C 0 1 Y N N -17.679 0.899 36.076 1.055 2.230 -0.170 CBF 4QH 24 4QH CAQ C16 C 0 1 Y N N -16.502 0.771 35.465 1.720 1.044 0.104 CAQ 4QH 25 4QH CBB C17 C 0 1 Y N N -16.430 0.669 34.081 1.156 0.122 0.969 CBB 4QH 26 4QH OAV O6 O 0 1 N N N -15.203 0.505 33.463 1.810 -1.039 1.244 OAV 4QH 27 4QH CAX C18 C 0 1 Y N N -14.654 -0.755 33.472 3.067 -1.196 0.750 CAX 4QH 28 4QH CAK C19 C 0 1 Y N N -15.377 -1.903 33.742 4.103 -0.407 1.227 CAK 4QH 29 4QH CAI C20 C 0 1 Y N N -14.795 -3.163 33.711 5.380 -0.567 0.726 CAI 4QH 30 4QH CAW C21 C 0 1 Y N N -13.433 -3.291 33.410 5.627 -1.516 -0.254 CAW 4QH 31 4QH OAS O7 O 0 1 N N N -12.771 -4.499 33.367 6.884 -1.674 -0.747 OAS 4QH 32 4QH CAA C22 C 0 1 N N N -13.240 -5.452 34.293 7.065 -2.671 -1.755 CAA 4QH 33 4QH CAJ C23 C 0 1 Y N N -12.715 -2.141 33.124 4.591 -2.306 -0.731 CAJ 4QH 34 4QH CAL C24 C 0 1 Y N N -13.313 -0.890 33.165 3.315 -2.150 -0.226 CAL 4QH 35 4QH H1 H1 H 0 1 N N N -19.997 -6.435 33.467 -4.443 1.677 -1.128 H1 4QH 36 4QH H2 H2 H 0 1 N N N -20.055 -4.644 33.346 -2.743 1.755 -1.650 H2 4QH 37 4QH H3 H3 H 0 1 N N N -20.204 -5.649 31.865 -4.045 2.127 -2.804 H3 4QH 38 4QH H4 H4 H 0 1 N N N -19.264 -3.002 32.375 -3.084 0.679 0.114 H4 4QH 39 4QH H5 H5 H 0 1 N N N -16.447 -8.008 30.693 -4.598 -4.447 -2.487 H5 4QH 40 4QH H6 H6 H 0 1 N N N -17.914 -7.019 31.004 -4.208 -4.162 -4.201 H6 4QH 41 4QH H7 H7 H 0 1 N N N -16.935 -6.734 29.525 -2.899 -4.376 -3.013 H7 4QH 42 4QH H8 H8 H 0 1 N N N -15.079 -4.047 29.863 -3.204 -4.134 -0.956 H8 4QH 43 4QH H9 H9 H 0 1 N N N -16.089 -1.781 29.721 -2.538 -3.384 1.292 H9 4QH 44 4QH H10 H10 H 0 1 N N N -16.524 0.411 31.754 -0.086 -1.081 3.016 H10 4QH 45 4QH H11 H11 H 0 1 N N N -19.759 0.908 33.443 -1.706 1.764 1.741 H11 4QH 46 4QH H12 H12 H 0 1 N N N -21.857 1.362 36.798 -1.676 5.037 1.203 H12 4QH 47 4QH H13 H13 H 0 1 N N N -21.460 2.052 35.188 -2.165 5.049 -0.509 H13 4QH 48 4QH H14 H14 H 0 1 N N N -21.601 0.273 35.393 -2.610 3.677 0.534 H14 4QH 49 4QH H15 H15 H 0 1 N N N -17.688 1.131 39.441 2.528 4.450 -2.306 H15 4QH 50 4QH H16 H16 H 0 1 N N N -16.529 0.075 38.564 3.444 3.464 -1.141 H16 4QH 51 4QH H17 H17 H 0 1 N N N -16.386 1.861 38.442 2.624 2.685 -2.516 H17 4QH 52 4QH H18 H18 H 0 1 N N N -15.595 0.746 36.051 2.677 0.842 -0.353 H18 4QH 53 4QH H19 H19 H 0 1 N N N -16.426 -1.816 33.984 3.911 0.333 1.990 H19 4QH 54 4QH H20 H20 H 0 1 N N N -15.390 -4.040 33.918 6.187 0.048 1.097 H20 4QH 55 4QH H21 H21 H 0 1 N N N -12.659 -6.381 34.190 6.782 -3.646 -1.357 H21 4QH 56 4QH H22 H22 H 0 1 N N N -13.125 -5.059 35.314 6.440 -2.435 -2.616 H22 4QH 57 4QH H23 H23 H 0 1 N N N -14.302 -5.661 34.098 8.111 -2.693 -2.060 H23 4QH 58 4QH H24 H24 H 0 1 N N N -11.670 -2.220 32.864 4.783 -3.048 -1.492 H24 4QH 59 4QH H25 H25 H 0 1 N N N -12.723 -0.010 32.954 2.508 -2.764 -0.598 H25 4QH 60 # 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 4QH OAG SBI DOUB N N 1 4QH CAN CAM DOUB Y N 2 4QH CAN CBC SING Y N 3 4QH CAM CAZ SING Y N 4 4QH CAB OAT SING N N 5 4QH SBI CBC SING N N 6 4QH SBI OAH DOUB N N 7 4QH SBI NAR SING N N 8 4QH CBC CAO DOUB Y N 9 4QH CAZ OAT SING N N 10 4QH CAZ CBA DOUB Y N 11 4QH CAO CBA SING Y N 12 4QH CBA OAU SING N N 13 4QH NAR CAY SING N N 14 4QH OAU CAC SING N N 15 4QH CAJ CAL DOUB Y N 16 4QH CAJ CAW SING Y N 17 4QH CAL CAX SING Y N 18 4QH CAY CAP DOUB Y N 19 4QH CAY CBB SING Y N 20 4QH OAS CAW SING N N 21 4QH OAS CAA SING N N 22 4QH CAW CAI DOUB Y N 23 4QH OAV CAX SING N N 24 4QH OAV CBB SING N N 25 4QH CAX CAK DOUB Y N 26 4QH CAI CAK SING Y N 27 4QH CAP CBE SING Y N 28 4QH CBB CAQ DOUB Y N 29 4QH CBE CBF DOUB Y N 30 4QH CBE NBG SING N N 31 4QH CAQ CBF SING Y N 32 4QH CAD NBG SING N N 33 4QH CBF NBH SING N N 34 4QH NBG CBD SING N N 35 4QH NBH CBD SING N N 36 4QH NBH CAE SING N N 37 4QH CBD OAF DOUB N N 38 4QH CAC H1 SING N N 39 4QH CAC H2 SING N N 40 4QH CAC H3 SING N N 41 4QH CAO H4 SING N N 42 4QH CAB H5 SING N N 43 4QH CAB H6 SING N N 44 4QH CAB H7 SING N N 45 4QH CAM H8 SING N N 46 4QH CAN H9 SING N N 47 4QH NAR H10 SING N N 48 4QH CAP H11 SING N N 49 4QH CAD H12 SING N N 50 4QH CAD H13 SING N N 51 4QH CAD H14 SING N N 52 4QH CAE H15 SING N N 53 4QH CAE H16 SING N N 54 4QH CAE H17 SING N N 55 4QH CAQ H18 SING N N 56 4QH CAK H19 SING N N 57 4QH CAI H20 SING N N 58 4QH CAA H21 SING N N 59 4QH CAA H22 SING N N 60 4QH CAA H23 SING N N 61 4QH CAJ H24 SING N N 62 4QH CAL H25 SING N N 63 # 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 4QH SMILES ACDLabs 12.01 "COc1cc(ccc1OC)S(=O)(Nc3cc2c(N(C(N2C)=O)C)cc3Oc4ccc(OC)cc4)=O" 4QH InChI InChI 1.03 "InChI=1S/C24H25N3O7S/c1-26-19-13-18(25-35(29,30)17-10-11-21(32-4)23(12-17)33-5)22(14-20(19)27(2)24(26)28)34-16-8-6-15(31-3)7-9-16/h6-14,25H,1-5H3" 4QH InChIKey InChI 1.03 KNVIUMWNYXDULF-UHFFFAOYSA-N 4QH SMILES_CANONICAL CACTVS 3.385 "COc1ccc(Oc2cc3N(C)C(=O)N(C)c3cc2N[S](=O)(=O)c4ccc(OC)c(OC)c4)cc1" 4QH SMILES CACTVS 3.385 "COc1ccc(Oc2cc3N(C)C(=O)N(C)c3cc2N[S](=O)(=O)c4ccc(OC)c(OC)c4)cc1" 4QH SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN1c2cc(c(cc2N(C1=O)C)Oc3ccc(cc3)OC)NS(=O)(=O)c4ccc(c(c4)OC)OC" 4QH SMILES "OpenEye OEToolkits" 1.9.2 "CN1c2cc(c(cc2N(C1=O)C)Oc3ccc(cc3)OC)NS(=O)(=O)c4ccc(c(c4)OC)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 4QH "SYSTEMATIC NAME" ACDLabs 12.01 "3,4-dimethoxy-N-[6-(4-methoxyphenoxy)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]benzenesulfonamide" 4QH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3,4-dimethoxy-N-[6-(4-methoxyphenoxy)-1,3-dimethyl-2-oxidanylidene-benzimidazol-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 4QH "Create component" 2015-05-11 EBI 4QH "Initial release" 2015-06-17 RCSB #