data_4BJ
# 
_chem_comp.id                                    4BJ 
_chem_comp.name                                  "N-{6-[3-(benzyloxy)phenoxy]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl}-3,4-dimethoxybenzenesulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H29 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                     2015-02-25 
_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                        575.632 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4BJ 
_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        4YBM 
_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 
4BJ CBK C1  C 0 1 N N N 18.119 -14.160 -32.001 -5.038 2.191  -1.283 CBK 4BJ 1  
4BJ OBJ O1  O 0 1 N N N 18.793 -15.446 -31.944 -5.388 0.910  -1.811 OBJ 4BJ 2  
4BJ CBE C2  C 0 1 Y N N 18.308 -16.443 -32.628 -5.082 -0.175 -1.051 CBE 4BJ 3  
4BJ CBD C3  C 0 1 Y N N 17.093 -16.417 -33.302 -4.464 -0.011 0.177  CBD 4BJ 4  
4BJ CBF C4  C 0 1 Y N N 19.002 -17.632 -32.563 -5.394 -1.454 -1.504 CBF 4BJ 5  
4BJ OBI O2  O 0 1 N N N 20.139 -17.527 -31.871 -6.005 -1.620 -2.707 OBI 4BJ 6  
4BJ CBL C5  C 0 1 N N N 20.900 -18.812 -31.796 -6.295 -2.961 -3.108 CBL 4BJ 7  
4BJ CBG C6  C 0 1 Y N N 18.510 -18.786 -33.173 -5.080 -2.556 -0.727 CBG 4BJ 8  
4BJ CBH C7  C 0 1 Y N N 17.319 -18.758 -33.854 -4.457 -2.386 0.496  CBH 4BJ 9  
4BJ CBC C8  C 0 1 Y N N 16.645 -17.552 -33.899 -4.158 -1.115 0.951  CBC 4BJ 10 
4BJ SAZ S1  S 0 1 N N N 14.944 -17.325 -34.584 -3.365 -0.904 2.510  SAZ 4BJ 11 
4BJ OBA O3  O 0 1 N N N 15.062 -15.995 -35.396 -3.682 0.410  2.947  OBA 4BJ 12 
4BJ OBB O4  O 0 1 N N N 14.554 -18.582 -35.294 -3.659 -2.068 3.271  OBB 4BJ 13 
4BJ NAK N1  N 0 1 N N N 13.652 -17.138 -33.031 -1.732 -0.925 2.237  NAK 4BJ 14 
4BJ CAC C9  C 0 1 Y N N 13.497 -18.107 -32.051 -1.148 0.039  1.404  CAC 4BJ 15 
4BJ CAD C10 C 0 1 Y N N 13.232 -19.447 -32.255 -1.640 1.335  1.396  CAD 4BJ 16 
4BJ CAE C11 C 0 1 Y N N 12.951 -20.310 -31.262 -1.061 2.288  0.571  CAE 4BJ 17 
4BJ NAG N2  N 0 1 N N N 12.683 -21.670 -31.295 -1.322 3.639  0.344  NAG 4BJ 18 
4BJ CBO C12 C 0 1 N N N 12.523 -22.529 -32.455 -2.372 4.430  0.991  CBO 4BJ 19 
4BJ CAH C13 C 0 1 N N N 12.467 -22.024 -30.039 -0.445 4.093  -0.572 CAH 4BJ 20 
4BJ OBM O5  O 0 1 N N N 12.221 -23.210 -29.669 -0.401 5.233  -0.994 OBM 4BJ 21 
4BJ NAI N3  N 0 1 N N N 12.681 -21.106 -29.166 0.375  3.094  -0.948 NAI 4BJ 22 
4BJ CBN C14 C 0 1 N N N 12.565 -21.158 -27.736 1.460  3.198  -1.927 CBN 4BJ 23 
4BJ CAF C15 C 0 1 Y N N 12.979 -19.942 -29.902 0.015  1.942  -0.248 CAF 4BJ 24 
4BJ CAA C16 C 0 1 Y N N 13.193 -18.581 -29.646 0.505  0.644  -0.238 CAA 4BJ 25 
4BJ CAB C17 C 0 1 Y N N 13.502 -17.754 -30.703 -0.070 -0.305 0.589  CAB 4BJ 26 
4BJ OAJ O6  O 0 1 N N N 13.691 -16.390 -30.396 0.413  -1.576 0.603  OAJ 4BJ 27 
4BJ CAL C18 C 0 1 Y N N 14.862 -16.013 -29.834 1.539  -1.839 -0.111 CAL 4BJ 28 
4BJ CAM C19 C 0 1 Y N N 15.991 -16.746 -29.747 2.751  -1.288 0.276  CAM 4BJ 29 
4BJ CAQ C20 C 0 1 Y N N 14.861 -14.729 -29.303 1.477  -2.662 -1.227 CAQ 4BJ 30 
4BJ CAP C21 C 0 1 Y N N 16.028 -14.230 -28.669 2.621  -2.929 -1.954 CAP 4BJ 31 
4BJ CAO C22 C 0 1 Y N N 17.180 -14.989 -28.679 3.829  -2.378 -1.573 CAO 4BJ 32 
4BJ CAN C23 C 0 1 Y N N 17.136 -16.319 -29.146 3.898  -1.558 -0.455 CAN 4BJ 33 
4BJ OAR O7  O 0 1 N N N 18.242 -17.114 -29.116 5.087  -1.020 -0.078 OAR 4BJ 34 
4BJ CAS C24 C 0 1 N N N 19.455 -16.741 -28.481 6.227  -1.341 -0.877 CAS 4BJ 35 
4BJ CAT C25 C 0 1 Y N N 20.473 -17.740 -28.533 7.446  -0.660 -0.311 CAT 4BJ 36 
4BJ CAU C26 C 0 1 Y N N 21.810 -17.393 -28.613 7.788  0.611  -0.735 CAU 4BJ 37 
4BJ CAV C27 C 0 1 Y N N 22.757 -18.428 -28.580 8.906  1.235  -0.215 CAV 4BJ 38 
4BJ CAW C28 C 0 1 Y N N 22.369 -19.750 -28.457 9.682  0.590  0.729  CAW 4BJ 39 
4BJ CAX C29 C 0 1 Y N N 21.007 -20.082 -28.360 9.340  -0.680 1.154  CAX 4BJ 40 
4BJ CAY C30 C 0 1 Y N N 20.084 -19.030 -28.429 8.219  -1.303 0.637  CAY 4BJ 41 
4BJ H1  H1  H 0 1 N N N 18.656 -13.436 -31.371 -5.337 2.968  -1.986 H1  4BJ 42 
4BJ H2  H2  H 0 1 N N N 18.103 -13.800 -33.040 -5.550 2.345  -0.333 H2  4BJ 43 
4BJ H3  H3  H 0 1 N N N 17.087 -14.270 -31.635 -3.961 2.238  -1.126 H3  4BJ 44 
4BJ H4  H4  H 0 1 N N N 16.513 -15.507 -33.350 -4.220 0.980  0.531  H4  4BJ 45 
4BJ H5  H5  H 0 1 N N N 21.822 -18.659 -31.216 -6.958 -3.423 -2.376 H5  4BJ 46 
4BJ H6  H6  H 0 1 N N N 20.280 -19.577 -31.305 -6.781 -2.952 -4.083 H6  4BJ 47 
4BJ H7  H7  H 0 1 N N N 21.158 -19.145 -32.812 -5.368 -3.530 -3.170 H7  4BJ 48 
4BJ H8  H8  H 0 1 N N N 19.070 -19.707 -33.109 -5.321 -3.550 -1.076 H8  4BJ 49 
4BJ H9  H9  H 0 1 N N N 16.925 -19.641 -34.335 -4.213 -3.246 1.101  H9  4BJ 50 
4BJ H10 H10 H 0 1 N N N 13.919 -16.302 -32.551 -1.179 -1.605 2.653  H10 4BJ 51 
4BJ H11 H11 H 0 1 N N N 13.251 -19.823 -33.267 -2.472 1.602  2.030  H11 4BJ 52 
4BJ H12 H12 H 0 1 N N N 12.317 -23.558 -32.124 -1.978 4.879  1.903  H12 4BJ 53 
4BJ H13 H13 H 0 1 N N N 11.684 -22.166 -33.067 -2.704 5.216  0.313  H13 4BJ 54 
4BJ H14 H14 H 0 1 N N N 13.446 -22.514 -33.053 -3.213 3.783  1.239  H14 4BJ 55 
4BJ H15 H15 H 0 1 N N N 12.829 -20.179 -27.310 1.506  4.217  -2.311 H15 4BJ 56 
4BJ H16 H16 H 0 1 N N N 11.530 -21.410 -27.461 2.406  2.946  -1.448 H16 4BJ 57 
4BJ H17 H17 H 0 1 N N N 13.247 -21.925 -27.341 1.275  2.508  -2.750 H17 4BJ 58 
4BJ H18 H18 H 0 1 N N N 13.117 -18.189 -28.642 1.337  0.376  -0.872 H18 4BJ 59 
4BJ H19 H19 H 0 1 N N N 15.987 -17.735 -30.182 2.802  -0.651 1.146  H19 4BJ 60 
4BJ H20 H20 H 0 1 N N N 13.976 -14.114 -29.373 0.534  -3.095 -1.527 H20 4BJ 61 
4BJ H21 H21 H 0 1 N N N 16.015 -13.265 -28.183 2.571  -3.571 -2.822 H21 4BJ 62 
4BJ H22 H22 H 0 1 N N N 18.111 -14.567 -28.331 4.722  -2.588 -2.143 H22 4BJ 63 
4BJ H23 H23 H 0 1 N N N 19.837 -15.834 -28.972 6.380  -2.420 -0.876 H23 4BJ 64 
4BJ H24 H24 H 0 1 N N N 19.239 -16.523 -27.425 6.062  -0.999 -1.899 H24 4BJ 65 
4BJ H25 H25 H 0 1 N N N 22.115 -16.360 -28.698 7.181  1.115  -1.473 H25 4BJ 66 
4BJ H26 H26 H 0 1 N N N 23.808 -18.188 -28.652 9.174  2.228  -0.547 H26 4BJ 67 
4BJ H27 H27 H 0 1 N N N 23.116 -20.530 -28.435 10.556 1.078  1.135  H27 4BJ 68 
4BJ H28 H28 H 0 1 N N N 20.685 -21.106 -28.237 9.946  -1.185 1.892  H28 4BJ 69 
4BJ H29 H29 H 0 1 N N N 19.029 -19.257 -28.398 7.950  -2.294 0.972  H29 4BJ 70 
# 
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 
4BJ OBA SAZ DOUB N N 1  
4BJ OBB SAZ DOUB N N 2  
4BJ SAZ CBC SING N N 3  
4BJ SAZ NAK SING N N 4  
4BJ CBC CBH DOUB Y N 5  
4BJ CBC CBD SING Y N 6  
4BJ CBH CBG SING Y N 7  
4BJ CBD CBE DOUB Y N 8  
4BJ CBG CBF DOUB Y N 9  
4BJ NAK CAC SING N N 10 
4BJ CBE CBF SING Y N 11 
4BJ CBE OBJ SING N N 12 
4BJ CBF OBI SING N N 13 
4BJ CBO NAG SING N N 14 
4BJ CAD CAC DOUB Y N 15 
4BJ CAD CAE SING Y N 16 
4BJ CAC CAB SING Y N 17 
4BJ CBK OBJ SING N N 18 
4BJ OBI CBL SING N N 19 
4BJ NAG CAE SING N N 20 
4BJ NAG CAH SING N N 21 
4BJ CAE CAF DOUB Y N 22 
4BJ CAB OAJ SING N N 23 
4BJ CAB CAA DOUB Y N 24 
4BJ OAJ CAL SING N N 25 
4BJ CAH OBM DOUB N N 26 
4BJ CAH NAI SING N N 27 
4BJ CAF CAA SING Y N 28 
4BJ CAF NAI SING N N 29 
4BJ CAL CAM DOUB Y N 30 
4BJ CAL CAQ SING Y N 31 
4BJ CAM CAN SING Y N 32 
4BJ CAQ CAP DOUB Y N 33 
4BJ NAI CBN SING N N 34 
4BJ CAN OAR SING N N 35 
4BJ CAN CAO DOUB Y N 36 
4BJ OAR CAS SING N N 37 
4BJ CAO CAP SING Y N 38 
4BJ CAU CAV DOUB Y N 39 
4BJ CAU CAT SING Y N 40 
4BJ CAV CAW SING Y N 41 
4BJ CAT CAS SING N N 42 
4BJ CAT CAY DOUB Y N 43 
4BJ CAW CAX DOUB Y N 44 
4BJ CAY CAX SING Y N 45 
4BJ CBK H1  SING N N 46 
4BJ CBK H2  SING N N 47 
4BJ CBK H3  SING N N 48 
4BJ CBD H4  SING N N 49 
4BJ CBL H5  SING N N 50 
4BJ CBL H6  SING N N 51 
4BJ CBL H7  SING N N 52 
4BJ CBG H8  SING N N 53 
4BJ CBH H9  SING N N 54 
4BJ NAK H10 SING N N 55 
4BJ CAD H11 SING N N 56 
4BJ CBO H12 SING N N 57 
4BJ CBO H13 SING N N 58 
4BJ CBO H14 SING N N 59 
4BJ CBN H15 SING N N 60 
4BJ CBN H16 SING N N 61 
4BJ CBN H17 SING N N 62 
4BJ CAA H18 SING N N 63 
4BJ CAM H19 SING N N 64 
4BJ CAQ H20 SING N N 65 
4BJ CAP H21 SING N N 66 
4BJ CAO H22 SING N N 67 
4BJ CAS H23 SING N N 68 
4BJ CAS H24 SING N N 69 
4BJ CAU H25 SING N N 70 
4BJ CAV H26 SING N N 71 
4BJ CAW H27 SING N N 72 
4BJ CAX H28 SING N N 73 
4BJ CAY H29 SING N N 74 
# 
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 
4BJ SMILES           ACDLabs              12.01 "O=S(=O)(c1cc(OC)c(OC)cc1)Nc4cc5c(cc4Oc3cccc(OCc2ccccc2)c3)N(C(=O)N5C)C"                                                                                                      
4BJ InChI            InChI                1.03  "InChI=1S/C30H29N3O7S/c1-32-25-17-24(31-41(35,36)23-13-14-27(37-3)29(16-23)38-4)28(18-26(25)33(2)30(32)34)40-22-12-8-11-21(15-22)39-19-20-9-6-5-7-10-20/h5-18,31H,19H2,1-4H3" 
4BJ InChIKey         InChI                1.03  OVQRUFSHJHJYMA-UHFFFAOYSA-N                                                                                                                                                   
4BJ SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1OC)[S](=O)(=O)Nc2cc3N(C)C(=O)N(C)c3cc2Oc4cccc(OCc5ccccc5)c4"                                                                                                      
4BJ SMILES           CACTVS               3.385 "COc1ccc(cc1OC)[S](=O)(=O)Nc2cc3N(C)C(=O)N(C)c3cc2Oc4cccc(OCc5ccccc5)c4"                                                                                                      
4BJ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN1c2cc(c(cc2N(C1=O)C)Oc3cccc(c3)OCc4ccccc4)NS(=O)(=O)c5ccc(c(c5)OC)OC"                                                                                                      
4BJ SMILES           "OpenEye OEToolkits" 1.9.2 "CN1c2cc(c(cc2N(C1=O)C)Oc3cccc(c3)OCc4ccccc4)NS(=O)(=O)c5ccc(c(c5)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 
4BJ "SYSTEMATIC NAME" ACDLabs              12.01 "N-{6-[3-(benzyloxy)phenoxy]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl}-3,4-dimethoxybenzenesulfonamide" 
4BJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[1,3-dimethyl-2-oxidanylidene-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-3,4-dimethoxy-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 
4BJ "Create component" 2015-02-25 RCSB 
4BJ "Initial release"  2015-06-24 RCSB 
#