data_5XF # _chem_comp.id 5XF _chem_comp.name "~{N}-(1,3-dimethyl-2-oxidanylidene-6-pyrrolidin-1-yl-benzimidazol-5-yl)-2-methoxy-benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H24 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-20 _chem_comp.pdbx_modified_date 2015-12-24 _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 380.440 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5XF _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 5FG5 _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 5XF CAO C1 C 0 1 N N N 12.351 14.993 -17.995 1.289 -3.221 -1.379 CAO 5XF 1 5XF CAP C2 C 0 1 N N N 13.146 15.070 -19.289 1.248 -4.746 -1.107 CAP 5XF 2 5XF CAQ C3 C 0 1 N N N 14.248 14.054 -19.066 1.776 -4.853 0.342 CAQ 5XF 3 5XF CAR C4 C 0 1 N N N 13.901 13.218 -17.877 1.539 -3.462 0.960 CAR 5XF 4 5XF NAN N1 N 0 1 N N N 12.579 13.690 -17.397 0.887 -2.632 -0.076 NAN 5XF 5 5XF CAA C5 C 0 1 Y N N 12.082 13.219 -16.212 1.297 -1.296 0.019 CAA 5XF 6 5XF CAB C6 C 0 1 Y N N 12.108 14.078 -15.086 2.642 -0.977 -0.071 CAB 5XF 7 5XF CAC C7 C 0 1 Y N N 11.676 13.672 -13.882 3.046 0.347 0.023 CAC 5XF 8 5XF NAH N2 N 0 1 N N N 11.625 14.325 -12.660 4.293 0.970 -0.028 NAH 5XF 9 5XF CAL C8 C 0 1 N N N 12.056 15.729 -12.348 5.581 0.296 -0.211 CAL 5XF 10 5XF CAI C9 C 0 1 N N N 11.127 13.481 -11.779 4.111 2.295 0.120 CAI 5XF 11 5XF OAK O1 O 0 1 N N N 10.892 13.707 -10.584 4.998 3.128 0.122 OAK 5XF 12 5XF NAJ N3 N 0 1 N N N 10.838 12.312 -12.382 2.799 2.560 0.264 NAJ 5XF 13 5XF CAM C10 C 0 1 N N N 10.307 11.152 -11.694 2.208 3.888 0.448 CAM 5XF 14 5XF CAD C11 C 0 1 Y N N 11.195 12.422 -13.683 2.099 1.355 0.208 CAD 5XF 15 5XF CAE C12 C 0 1 Y N N 11.146 11.528 -14.732 0.752 1.035 0.298 CAE 5XF 16 5XF CAF C13 C 0 1 Y N N 11.583 11.917 -16.010 0.349 -0.287 0.199 CAF 5XF 17 5XF NAG N4 N 0 1 N N N 11.591 11.146 -17.166 -1.012 -0.612 0.283 NAG 5XF 18 5XF CAS C14 C 0 1 N N N 11.453 9.786 -17.228 -1.946 0.306 -0.037 CAS 5XF 19 5XF OAU O2 O 0 1 N N N 11.359 9.051 -16.243 -1.609 1.381 -0.495 OAU 5XF 20 5XF CAT C15 C 0 1 Y N N 11.587 9.212 -18.551 -3.375 0.006 0.168 CAT 5XF 21 5XF CAV C16 C 0 1 Y N N 11.627 7.811 -18.589 -3.767 -1.227 0.694 CAV 5XF 22 5XF CAW C17 C 0 1 Y N N 11.796 7.084 -19.776 -5.104 -1.501 0.883 CAW 5XF 23 5XF CAX C18 C 0 1 Y N N 11.936 7.753 -20.962 -6.063 -0.557 0.554 CAX 5XF 24 5XF CAY C19 C 0 1 Y N N 11.899 9.160 -20.995 -5.691 0.666 0.033 CAY 5XF 25 5XF CAZ C20 C 0 1 Y N N 11.741 9.885 -19.789 -4.349 0.960 -0.158 CAZ 5XF 26 5XF OBA O3 O 0 1 N N N 11.709 11.258 -19.826 -3.981 2.161 -0.670 OBA 5XF 27 5XF CBB C21 C 0 1 N N N 11.512 12.016 -21.031 -5.029 3.078 -0.991 CBB 5XF 28 5XF H1 H1 H 0 1 N N N 12.685 15.782 -17.306 2.297 -2.905 -1.649 H1 5XF 29 5XF H2 H2 H 0 1 N N N 11.280 15.122 -18.208 0.580 -2.947 -2.161 H2 5XF 30 5XF H3 H3 H 0 1 N N N 13.561 16.078 -19.440 0.228 -5.122 -1.175 H3 5XF 31 5XF H4 H4 H 0 1 N N N 12.523 14.796 -20.154 1.904 -5.278 -1.797 H4 5XF 32 5XF H5 H5 H 0 1 N N N 14.344 13.412 -19.954 1.218 -5.611 0.892 H5 5XF 33 5XF H6 H6 H 0 1 N N N 15.200 14.575 -18.886 2.839 -5.090 0.341 H6 5XF 34 5XF H7 H7 H 0 1 N N N 13.844 12.157 -18.163 0.889 -3.548 1.830 H7 5XF 35 5XF H8 H8 H 0 1 N N N 14.658 13.346 -17.089 2.491 -3.017 1.247 H8 5XF 36 5XF H9 H9 H 0 1 N N N 12.485 15.084 -15.199 3.375 -1.757 -0.214 H9 5XF 37 5XF H10 H10 H 0 1 N N N 11.882 15.938 -11.282 5.808 0.230 -1.275 H10 5XF 38 5XF H11 H11 H 0 1 N N N 13.127 15.843 -12.574 6.363 0.864 0.293 H11 5XF 39 5XF H12 H12 H 0 1 N N N 11.475 16.435 -12.960 5.530 -0.707 0.213 H12 5XF 40 5XF H13 H13 H 0 1 N N N 10.123 11.403 -10.639 2.997 4.640 0.451 H13 5XF 41 5XF H14 H14 H 0 1 N N N 9.363 10.845 -12.168 1.514 4.093 -0.368 H14 5XF 42 5XF H15 H15 H 0 1 N N N 11.032 10.327 -11.753 1.673 3.920 1.397 H15 5XF 43 5XF H16 H16 H 0 1 N N N 10.771 10.528 -14.571 0.019 1.815 0.442 H16 5XF 44 5XF H17 H17 H 0 1 N N N 11.709 11.630 -18.033 -1.282 -1.498 0.573 H17 5XF 45 5XF H18 H18 H 0 1 N N N 11.523 7.267 -17.662 -3.022 -1.966 0.951 H18 5XF 46 5XF H19 H19 H 0 1 N N N 11.816 6.004 -19.755 -5.405 -2.455 1.290 H19 5XF 47 5XF H20 H20 H 0 1 N N N 12.076 7.198 -21.878 -7.109 -0.780 0.706 H20 5XF 48 5XF H21 H21 H 0 1 N N N 11.991 9.684 -21.935 -6.445 1.396 -0.222 H21 5XF 49 5XF H22 H22 H 0 1 N N N 11.527 13.090 -20.796 -5.688 2.632 -1.736 H22 5XF 50 5XF H23 H23 H 0 1 N N N 12.317 11.786 -21.745 -5.601 3.306 -0.091 H23 5XF 51 5XF H24 H24 H 0 1 N N N 10.541 11.752 -21.476 -4.599 3.997 -1.390 H24 5XF 52 # 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 5XF CBB OBA SING N N 1 5XF CAY CAX DOUB Y N 2 5XF CAY CAZ SING Y N 3 5XF CAX CAW SING Y N 4 5XF OBA CAZ SING N N 5 5XF CAZ CAT DOUB Y N 6 5XF CAW CAV DOUB Y N 7 5XF CAP CAQ SING N N 8 5XF CAP CAO SING N N 9 5XF CAQ CAR SING N N 10 5XF CAV CAT SING Y N 11 5XF CAT CAS SING N N 12 5XF CAO NAN SING N N 13 5XF CAR NAN SING N N 14 5XF NAN CAA SING N N 15 5XF CAS NAG SING N N 16 5XF CAS OAU DOUB N N 17 5XF NAG CAF SING N N 18 5XF CAA CAF DOUB Y N 19 5XF CAA CAB SING Y N 20 5XF CAF CAE SING Y N 21 5XF CAB CAC DOUB Y N 22 5XF CAE CAD DOUB Y N 23 5XF CAC CAD SING Y N 24 5XF CAC NAH SING N N 25 5XF CAD NAJ SING N N 26 5XF NAH CAL SING N N 27 5XF NAH CAI SING N N 28 5XF NAJ CAI SING N N 29 5XF NAJ CAM SING N N 30 5XF CAI OAK DOUB N N 31 5XF CAO H1 SING N N 32 5XF CAO H2 SING N N 33 5XF CAP H3 SING N N 34 5XF CAP H4 SING N N 35 5XF CAQ H5 SING N N 36 5XF CAQ H6 SING N N 37 5XF CAR H7 SING N N 38 5XF CAR H8 SING N N 39 5XF CAB H9 SING N N 40 5XF CAL H10 SING N N 41 5XF CAL H11 SING N N 42 5XF CAL H12 SING N N 43 5XF CAM H13 SING N N 44 5XF CAM H14 SING N N 45 5XF CAM H15 SING N N 46 5XF CAE H16 SING N N 47 5XF NAG H17 SING N N 48 5XF CAV H18 SING N N 49 5XF CAW H19 SING N N 50 5XF CAX H20 SING N N 51 5XF CAY H21 SING N N 52 5XF CBB H22 SING N N 53 5XF CBB H23 SING N N 54 5XF CBB H24 SING N N 55 # 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 5XF InChI InChI 1.03 "InChI=1S/C21H24N4O3/c1-23-17-12-15(22-20(26)14-8-4-5-9-19(14)28-3)16(25-10-6-7-11-25)13-18(17)24(2)21(23)27/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3,(H,22,26)" 5XF InChIKey InChI 1.03 QCIJLRJBZDBVDB-UHFFFAOYSA-N 5XF SMILES_CANONICAL CACTVS 3.385 "COc1ccccc1C(=O)Nc2cc3N(C)C(=O)N(C)c3cc2N4CCCC4" 5XF SMILES CACTVS 3.385 "COc1ccccc1C(=O)Nc2cc3N(C)C(=O)N(C)c3cc2N4CCCC4" 5XF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CN1c2cc(c(cc2N(C1=O)C)N3CCCC3)NC(=O)c4ccccc4OC" 5XF SMILES "OpenEye OEToolkits" 2.0.4 "CN1c2cc(c(cc2N(C1=O)C)N3CCCC3)NC(=O)c4ccccc4OC" # 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 5XF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-(1,3-dimethyl-2-oxidanylidene-6-pyrrolidin-1-yl-benzimidazol-5-yl)-2-methoxy-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 5XF "Create component" 2015-12-20 EBI 5XF "Initial release" 2015-12-29 RCSB #