data_DXS # _chem_comp.id DXS _chem_comp.name "2-[1-(4-chlorobenzene-1-carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethyl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H33 Cl N4 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-10 _chem_comp.pdbx_modified_date 2018-11-09 _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 633.157 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DXS _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 6BL4 _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 DXS CAA C1 C 0 1 Y N N -45.203 -21.708 32.618 -2.930 -1.088 1.641 CAA DXS 1 DXS CAB C2 C 0 1 N N N -46.194 -20.731 33.237 -1.523 -0.846 2.124 CAB DXS 2 DXS CAC C3 C 0 1 N N N -46.135 -19.334 32.659 -0.772 -0.037 1.099 CAC DXS 3 DXS CAE C4 C 0 1 Y N N -45.397 -22.413 31.561 -3.993 -0.302 1.864 CAE DXS 4 DXS CAG C5 C 0 1 Y N N -43.511 -22.870 32.275 -4.767 -2.022 0.628 CAG DXS 5 DXS CAH C6 C 0 1 Y N N -44.037 -21.994 33.099 -3.391 -2.222 0.834 CAH DXS 6 DXS CAI C7 C 0 1 N N N -44.183 -23.981 30.320 -6.341 -0.301 1.294 CAI DXS 7 DXS CAJ C8 C 0 1 Y N N -42.310 -23.356 32.475 -5.491 -2.947 -0.113 CAJ DXS 8 DXS CAK C9 C 0 1 Y N N -41.570 -22.965 33.546 -4.860 -4.053 -0.642 CAK DXS 9 DXS CAL C10 C 0 1 Y N N -42.098 -22.042 34.408 -3.498 -4.254 -0.440 CAL DXS 10 DXS CAM C11 C 0 1 Y N N -43.378 -21.553 34.157 -2.761 -3.344 0.295 CAM DXS 11 DXS CAP C12 C 0 1 N N N -45.808 -16.967 33.125 1.245 1.089 0.322 CAP DXS 12 DXS CAQ C13 C 0 1 N N N -47.146 -16.308 33.445 2.673 1.333 0.812 CAQ DXS 13 DXS CAR C14 C 0 1 Y N N -42.984 -24.128 29.625 -6.721 0.729 0.306 CAR DXS 14 DXS CAS C15 C 0 1 Y N N -42.669 -25.282 28.964 -7.959 1.368 0.401 CAS DXS 15 DXS CAT C16 C 0 1 Y N N -41.482 -25.444 28.287 -8.308 2.329 -0.524 CAT DXS 16 DXS CAU C17 C 0 1 Y N N -40.553 -24.429 28.242 -7.434 2.661 -1.546 CAU DXS 17 DXS CAV C18 C 0 1 Y N N -40.881 -23.274 28.916 -6.205 2.030 -1.646 CAV DXS 18 DXS CAW C19 C 0 1 Y N N -42.056 -23.142 29.579 -5.842 1.071 -0.724 CAW DXS 19 DXS CBA C20 C 0 1 Y N N -48.533 -13.099 33.892 5.979 1.619 0.645 CBA DXS 20 DXS CBB C21 C 0 1 Y N N -49.200 -13.497 35.018 6.409 0.704 -0.332 CBB DXS 21 DXS CBC C22 C 0 1 Y N N -49.504 -12.591 35.998 7.348 -0.296 0.019 CBC DXS 22 DXS CBD C23 C 0 1 Y N N -49.144 -11.273 35.859 7.832 -0.356 1.336 CBD DXS 23 DXS CBE C24 C 0 1 Y N N -48.456 -10.847 34.739 7.394 0.546 2.256 CBE DXS 24 DXS CBF C25 C 0 1 Y N N -48.152 -11.765 33.758 6.470 1.531 1.912 CBF DXS 25 DXS CBG C26 C 0 1 Y N N -49.563 -14.811 35.147 5.923 0.765 -1.649 CBG DXS 26 DXS CBH C27 C 0 1 Y N N -50.237 -15.227 36.271 6.356 -0.134 -2.576 CBH DXS 27 DXS CBI C28 C 0 1 Y N N -50.553 -14.328 37.261 7.278 -1.122 -2.243 CBI DXS 28 DXS CBJ C29 C 0 1 Y N N -50.180 -13.016 37.117 7.780 -1.214 -0.962 CBJ DXS 29 DXS CBN C30 C 0 1 N N N -46.629 -22.378 30.711 -3.971 0.980 2.654 CBN DXS 30 DXS CBP C31 C 0 1 N N N -41.849 -20.630 36.196 -3.709 -6.249 -1.717 CBP DXS 31 DXS CBQ C32 C 0 1 N N N -51.755 -12.098 38.598 8.142 -3.544 -0.868 CBQ DXS 32 DXS CBR C33 C 0 1 N N N -49.350 -11.442 38.697 9.954 -2.025 -1.389 CBR DXS 33 DXS NAD N1 N 0 1 N N N -45.837 -18.372 33.485 0.514 0.301 1.318 NAD DXS 34 DXS NAF N2 N 0 1 Y N N -44.356 -23.110 31.325 -5.106 -0.840 1.264 NAF DXS 35 DXS NAY N3 N 0 1 N N N -47.055 -14.872 33.198 3.404 2.120 -0.184 NAY DXS 36 DXS NBK N4 N 0 1 N N N -50.439 -12.158 38.066 8.704 -2.206 -0.639 NBK DXS 37 DXS OAN O1 O 0 1 N N N -46.389 -19.119 31.513 -1.324 0.310 0.077 OAN DXS 38 DXS OAO O2 O 0 1 N N N -45.060 -24.752 30.100 -7.141 -0.663 2.133 OAO DXS 39 DXS OBL O3 O 0 1 N N N -47.705 -13.330 31.583 4.552 3.589 1.432 OBL DXS 40 DXS OBM O4 O 0 1 N N N -49.245 -15.039 32.339 5.302 3.498 -0.951 OBM DXS 41 DXS OBO O5 O 0 1 N N N -41.353 -21.670 35.449 -2.889 -5.349 -0.968 OBO DXS 42 DXS SAZ S1 S 0 1 N N N -48.121 -14.156 32.724 4.817 2.876 0.231 SAZ DXS 43 DXS CLAX CL1 CL 0 0 N N N -39.182 -24.528 27.459 -7.881 3.871 -2.707 CLAX DXS 44 DXS H1 H1 H 0 1 N N N -47.209 -21.125 33.082 -1.551 -0.302 3.068 H1 DXS 45 DXS H2 H2 H 0 1 N N N -45.986 -20.667 34.315 -1.021 -1.803 2.272 H2 DXS 46 DXS H3 H3 H 0 1 N N N -41.904 -24.076 31.780 -6.549 -2.801 -0.275 H3 DXS 47 DXS H4 H4 H 0 1 N N N -40.585 -23.375 33.714 -5.427 -4.769 -1.217 H4 DXS 48 DXS H5 H5 H 0 1 N N N -43.825 -20.824 34.817 -1.704 -3.501 0.450 H5 DXS 49 DXS H6 H6 H 0 1 N N N -45.606 -16.873 32.048 0.742 2.045 0.174 H6 DXS 50 DXS H7 H7 H 0 1 N N N -45.011 -16.464 33.693 1.273 0.544 -0.622 H7 DXS 51 DXS H8 H8 H 0 1 N N N -47.930 -16.741 32.806 2.645 1.878 1.756 H8 DXS 52 DXS H9 H9 H 0 1 N N N -47.397 -16.483 34.502 3.176 0.377 0.959 H9 DXS 53 DXS H10 H10 H 0 1 N N N -43.378 -26.097 28.973 -8.642 1.110 1.197 H10 DXS 54 DXS H11 H11 H 0 1 N N N -41.277 -26.378 27.785 -9.266 2.824 -0.451 H11 DXS 55 DXS H12 H12 H 0 1 N N N -40.183 -22.450 28.916 -5.528 2.292 -2.445 H12 DXS 56 DXS H13 H13 H 0 1 N N N -42.261 -22.213 30.091 -4.883 0.581 -0.802 H13 DXS 57 DXS H14 H14 H 0 1 N N N -49.401 -10.563 36.632 8.548 -1.114 1.617 H14 DXS 58 DXS H15 H15 H 0 1 N N N -48.162 -9.813 34.635 7.767 0.498 3.269 H15 DXS 59 DXS H16 H16 H 0 1 N N N -47.614 -11.448 32.877 6.139 2.235 2.661 H16 DXS 60 DXS H17 H17 H 0 1 N N N -49.321 -15.519 34.368 5.206 1.524 -1.926 H17 DXS 61 DXS H18 H18 H 0 1 N N N -50.519 -16.264 36.376 5.977 -0.080 -3.586 H18 DXS 62 DXS H19 H19 H 0 1 N N N -51.089 -14.651 38.142 7.605 -1.822 -2.997 H19 DXS 63 DXS H20 H20 H 0 1 N N N -47.342 -23.137 31.066 -3.757 1.815 1.987 H20 DXS 64 DXS H21 H21 H 0 1 N N N -47.091 -21.382 30.777 -4.942 1.132 3.127 H21 DXS 65 DXS H22 H22 H 0 1 N N N -46.359 -22.589 29.666 -3.199 0.921 3.421 H22 DXS 66 DXS H23 H23 H 0 1 N N N -41.158 -20.409 37.023 -3.101 -7.077 -2.082 H23 DXS 67 DXS H24 H24 H 0 1 N N N -41.955 -19.739 35.559 -4.503 -6.635 -1.078 H24 DXS 68 DXS H25 H25 H 0 1 N N N -42.832 -20.908 36.604 -4.148 -5.721 -2.564 H25 DXS 69 DXS H26 H26 H 0 1 N N N -51.799 -11.328 39.382 7.869 -3.648 -1.918 H26 DXS 70 DXS H27 H27 H 0 1 N N N -52.464 -11.845 37.796 8.883 -4.299 -0.608 H27 DXS 71 DXS H28 H28 H 0 1 N N N -52.021 -13.075 39.028 7.255 -3.677 -0.248 H28 DXS 72 DXS H29 H29 H 0 1 N N N -49.752 -10.767 39.467 10.385 -1.054 -1.147 H29 DXS 73 DXS H30 H30 H 0 1 N N N -48.660 -12.161 39.163 10.657 -2.812 -1.117 H30 DXS 74 DXS H31 H31 H 0 1 N N N -48.811 -10.854 37.940 9.747 -2.075 -2.458 H31 DXS 75 DXS H32 H32 H 0 1 N N N -45.614 -18.618 34.428 0.956 0.024 2.136 H32 DXS 76 DXS H33 H33 H 0 1 N N N -46.315 -14.746 32.537 3.059 2.198 -1.088 H33 DXS 77 # 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 DXS CLAX CAU SING N N 1 DXS CAU CAT DOUB Y N 2 DXS CAU CAV SING Y N 3 DXS CAT CAS SING Y N 4 DXS CAV CAW DOUB Y N 5 DXS CAS CAR DOUB Y N 6 DXS CAW CAR SING Y N 7 DXS CAR CAI SING N N 8 DXS OAO CAI DOUB N N 9 DXS CAI NAF SING N N 10 DXS CBN CAE SING N N 11 DXS NAF CAE SING Y N 12 DXS NAF CAG SING Y N 13 DXS OAN CAC DOUB N N 14 DXS CAE CAA DOUB Y N 15 DXS OBL SAZ DOUB N N 16 DXS CAG CAJ DOUB Y N 17 DXS CAG CAH SING Y N 18 DXS OBM SAZ DOUB N N 19 DXS CAJ CAK SING Y N 20 DXS CAA CAH SING Y N 21 DXS CAA CAB SING N N 22 DXS CAC CAB SING N N 23 DXS CAC NAD SING N N 24 DXS SAZ NAY SING N N 25 DXS SAZ CBA SING N N 26 DXS CAH CAM DOUB Y N 27 DXS CAP CAQ SING N N 28 DXS CAP NAD SING N N 29 DXS NAY CAQ SING N N 30 DXS CAK CAL DOUB Y N 31 DXS CBF CBA DOUB Y N 32 DXS CBF CBE SING Y N 33 DXS CBA CBB SING Y N 34 DXS CAM CAL SING Y N 35 DXS CAL OBO SING N N 36 DXS CBE CBD DOUB Y N 37 DXS CBB CBG DOUB Y N 38 DXS CBB CBC SING Y N 39 DXS CBG CBH SING Y N 40 DXS OBO CBP SING N N 41 DXS CBD CBC SING Y N 42 DXS CBC CBJ DOUB Y N 43 DXS CBH CBI DOUB Y N 44 DXS CBJ CBI SING Y N 45 DXS CBJ NBK SING N N 46 DXS NBK CBQ SING N N 47 DXS NBK CBR SING N N 48 DXS CAB H1 SING N N 49 DXS CAB H2 SING N N 50 DXS CAJ H3 SING N N 51 DXS CAK H4 SING N N 52 DXS CAM H5 SING N N 53 DXS CAP H6 SING N N 54 DXS CAP H7 SING N N 55 DXS CAQ H8 SING N N 56 DXS CAQ H9 SING N N 57 DXS CAS H10 SING N N 58 DXS CAT H11 SING N N 59 DXS CAV H12 SING N N 60 DXS CAW H13 SING N N 61 DXS CBD H14 SING N N 62 DXS CBE H15 SING N N 63 DXS CBF H16 SING N N 64 DXS CBG H17 SING N N 65 DXS CBH H18 SING N N 66 DXS CBI H19 SING N N 67 DXS CBN H20 SING N N 68 DXS CBN H21 SING N N 69 DXS CBN H22 SING N N 70 DXS CBP H23 SING N N 71 DXS CBP H24 SING N N 72 DXS CBP H25 SING N N 73 DXS CBQ H26 SING N N 74 DXS CBQ H27 SING N N 75 DXS CBQ H28 SING N N 76 DXS CBR H29 SING N N 77 DXS CBR H30 SING N N 78 DXS CBR H31 SING N N 79 DXS NAD H32 SING N N 80 DXS NAY H33 SING N N 81 # 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 DXS SMILES ACDLabs 12.01 "c2(c1c(ccc(OC)c1)n(c2C)C(c3ccc(cc3)Cl)=O)CC(NCCNS(c5c4cccc(c4ccc5)N(C)C)(=O)=O)=O" DXS InChI InChI 1.03 "InChI=1S/C33H33ClN4O5S/c1-21-27(28-19-24(43-4)15-16-30(28)38(21)33(40)22-11-13-23(34)14-12-22)20-32(39)35-17-18-36-44(41,42)31-10-6-7-25-26(31)8-5-9-29(25)37(2)3/h5-16,19,36H,17-18,20H2,1-4H3,(H,35,39)" DXS InChIKey InChI 1.03 GWNNEESLGDFXNP-UHFFFAOYSA-N DXS SMILES_CANONICAL CACTVS 3.385 "COc1ccc2n(c(C)c(CC(=O)NCCN[S](=O)(=O)c3cccc4c(cccc34)N(C)C)c2c1)C(=O)c5ccc(Cl)cc5" DXS SMILES CACTVS 3.385 "COc1ccc2n(c(C)c(CC(=O)NCCN[S](=O)(=O)c3cccc4c(cccc34)N(C)C)c2c1)C(=O)c5ccc(Cl)cc5" DXS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O)NCCNS(=O)(=O)c4cccc5c4cccc5N(C)C" DXS SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O)NCCNS(=O)(=O)c4cccc5c4cccc5N(C)C" # 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 DXS "SYSTEMATIC NAME" ACDLabs 12.01 "2-[1-(4-chlorobenzene-1-carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethyl]acetamide" DXS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[1-(4-chlorophenyl)carbonyl-5-methoxy-2-methyl-indol-3-yl]-~{N}-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DXS "Create component" 2017-11-10 RCSB DXS "Initial release" 2018-11-14 RCSB #