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 
# 
