data_4C1 # _chem_comp.id 4C1 _chem_comp.name "N-(6-{3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy}-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 "C32 H42 N4 O8 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 642.763 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4C1 _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 4YC9 _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 4C1 CAY C1 C 0 1 N N N 8.013 6.845 29.664 -4.923 2.382 -1.910 CAY 4C1 1 4C1 OAX O1 O 0 1 N N N 6.859 7.524 29.134 -5.508 1.126 -1.557 OAX 4C1 2 4C1 CAS C2 C 0 1 Y N N 5.751 6.780 28.903 -5.180 0.613 -0.341 CAS 4C1 3 4C1 CAR C3 C 0 1 Y N N 5.695 5.507 29.405 -4.315 1.303 0.494 CAR 4C1 4 4C1 CAT C4 C 0 1 Y N N 4.645 7.288 28.165 -5.717 -0.604 0.071 CAT 4C1 5 4C1 OAW O2 O 0 1 N N N 4.637 8.556 27.627 -6.570 -1.282 -0.743 OAW 4C1 6 4C1 CAZ C5 C 0 1 N N N 5.535 9.552 28.115 -7.082 -2.523 -0.255 CAZ 4C1 7 4C1 CAU C6 C 0 1 Y N N 3.512 6.502 27.933 -5.380 -1.122 1.310 CAU 4C1 8 4C1 CAV C7 C 0 1 Y N N 3.460 5.220 28.438 -4.512 -0.431 2.136 CAV 4C1 9 4C1 CAQ C8 C 0 1 Y N N 4.560 4.760 29.154 -3.983 0.779 1.730 CAQ 4C1 10 4C1 SAN S1 S 0 1 N N N 4.590 3.206 29.766 -2.877 1.655 2.786 SAN 4C1 11 4C1 OAO O3 O 0 1 N N N 5.409 3.236 31.106 -2.947 3.020 2.398 OAO 4C1 12 4C1 OAP O4 O 0 1 N N N 3.092 2.748 29.816 -3.148 1.208 4.108 OAP 4C1 13 4C1 NAM N1 N 0 1 N N N 5.587 2.094 28.658 -1.345 1.143 2.424 NAM 4C1 14 4C1 CAB C9 C 0 1 Y N N 5.300 1.885 27.364 -0.827 1.338 1.136 CAB 4C1 15 4C1 CAA C10 C 0 1 Y N N 4.088 1.520 26.824 -1.153 2.482 0.426 CAA 4C1 16 4C1 CAF C11 C 0 1 Y N N 3.963 1.331 25.509 -0.639 2.673 -0.848 CAF 4C1 17 4C1 NAI N2 N 0 1 N N N 2.896 1.031 24.746 -0.778 3.692 -1.791 NAI 4C1 18 4C1 CAK C12 C 0 1 N N N 1.489 0.778 25.160 -1.577 4.909 -1.626 CAK 4C1 19 4C1 CAH C13 C 0 1 N N N 3.344 0.921 23.474 -0.052 3.367 -2.877 CAH 4C1 20 4C1 OAJ O5 O 0 1 N N N 2.647 0.620 22.490 0.043 4.044 -3.884 OAJ 4C1 21 4C1 NAG N3 N 0 1 N N N 4.679 1.167 23.452 0.553 2.181 -2.680 NAG 4C1 22 4C1 CAL C14 C 0 1 N N N 5.483 1.178 22.323 1.428 1.496 -3.635 CAL 4C1 23 4C1 CAE C15 C 0 1 Y N N 5.050 1.431 24.691 0.205 1.715 -1.412 CAE 4C1 24 4C1 CAD C16 C 0 1 Y N N 6.248 1.731 25.170 0.530 0.571 -0.698 CAD 4C1 25 4C1 CAC C17 C 0 1 Y N N 6.433 1.958 26.510 0.020 0.384 0.575 CAC 4C1 26 4C1 OBA O6 O 0 1 N N N 7.638 2.272 27.106 0.339 -0.738 1.276 OBA 4C1 27 4C1 CBB C18 C 0 1 Y N N 8.176 3.518 26.882 1.088 -1.687 0.655 CBB 4C1 28 4C1 CBC C19 C 0 1 Y N N 9.524 3.698 27.140 2.454 -1.501 0.501 CBC 4C1 29 4C1 CBG C20 C 0 1 Y N N 7.452 4.553 26.348 0.487 -2.844 0.180 CBG 4C1 30 4C1 CBF C21 C 0 1 Y N N 8.032 5.792 26.150 1.252 -3.812 -0.453 CBF 4C1 31 4C1 OBH O7 O 0 1 N N N 7.239 6.765 25.627 0.664 -4.945 -0.919 OBH 4C1 32 4C1 CBJ C22 C 0 1 N N N 7.902 7.986 25.296 -0.760 -5.025 -0.820 CBJ 4C1 33 4C1 CBK C23 C 0 1 N N N 6.834 8.958 24.750 -1.227 -6.404 -1.288 CBK 4C1 34 4C1 CBL C24 C 0 1 N N N 6.248 8.491 23.415 -2.756 -6.448 -1.300 CBL 4C1 35 4C1 CBE C25 C 0 1 Y N N 9.386 5.983 26.400 2.617 -3.623 -0.612 CBE 4C1 36 4C1 CBD C26 C 0 1 Y N N 10.126 4.933 26.904 3.218 -2.470 -0.132 CBD 4C1 37 4C1 OBI O8 O 0 1 N N N 11.433 5.204 27.101 4.555 -2.285 -0.288 OBI 4C1 38 4C1 CBM C27 C 0 1 N N N 12.220 4.204 27.697 5.108 -1.074 0.231 CBM 4C1 39 4C1 CBN C28 C 0 1 N N N 13.577 4.532 27.133 6.614 -1.045 -0.037 CBN 4C1 40 4C1 CBO C29 C 0 1 N N N 14.430 3.342 27.554 7.206 0.252 0.519 CBO 4C1 41 4C1 CBP C30 C 0 1 N N N 15.612 3.378 26.614 8.712 0.281 0.252 CBP 4C1 42 4C1 NBQ N4 N 0 1 N N N 16.596 2.361 27.075 9.280 1.526 0.785 NBQ 4C1 43 4C1 CBR C31 C 0 1 N N N 17.387 1.867 25.920 9.185 1.563 2.250 CBR 4C1 44 4C1 CBS C32 C 0 1 N N N 17.502 2.893 28.128 10.670 1.703 0.343 CBS 4C1 45 4C1 H1 H1 H 0 1 N N N 8.832 7.566 29.801 -5.267 2.676 -2.902 H1 4C1 46 4C1 H2 H2 H 0 1 N N N 7.758 6.391 30.633 -5.220 3.138 -1.183 H2 4C1 47 4C1 H3 H3 H 0 1 N N N 8.330 6.059 28.963 -3.837 2.289 -1.914 H3 4C1 48 4C1 H4 H4 H 0 1 N N N 6.513 5.099 29.980 -3.900 2.249 0.178 H4 4C1 49 4C1 H5 H5 H 0 1 N N N 5.377 10.491 27.564 -7.748 -2.959 -0.999 H5 4C1 50 4C1 H6 H6 H 0 1 N N N 5.349 9.720 29.186 -6.255 -3.207 -0.062 H6 4C1 51 4C1 H7 H7 H 0 1 N N N 6.572 9.213 27.972 -7.633 -2.351 0.670 H7 4C1 52 4C1 H8 H8 H 0 1 N N N 2.684 6.896 27.363 -5.795 -2.066 1.632 H8 4C1 53 4C1 H9 H9 H 0 1 N N N 2.594 4.594 28.283 -4.250 -0.836 3.102 H9 4C1 54 4C1 H10 H10 H 0 1 N N N 5.571 1.192 29.090 -0.805 0.708 3.103 H10 4C1 55 4C1 H11 H11 H 0 1 N N N 3.232 1.386 27.469 -1.806 3.223 0.862 H11 4C1 56 4C1 H12 H12 H 0 1 N N N 1.391 0.937 26.244 -0.961 5.692 -1.186 H12 4C1 57 4C1 H13 H13 H 0 1 N N N 0.820 1.469 24.626 -1.942 5.238 -2.599 H13 4C1 58 4C1 H14 H14 H 0 1 N N N 1.216 -0.259 24.915 -2.424 4.701 -0.972 H14 4C1 59 4C1 H15 H15 H 0 1 N N N 6.519 1.407 22.612 1.589 2.135 -4.503 H15 4C1 60 4C1 H16 H16 H 0 1 N N N 5.447 0.191 21.838 2.384 1.279 -3.160 H16 4C1 61 4C1 H17 H17 H 0 1 N N N 5.121 1.945 21.622 0.960 0.564 -3.953 H17 4C1 62 4C1 H18 H18 H 0 1 N N N 7.090 1.798 24.497 1.183 -0.171 -1.134 H18 4C1 63 4C1 H19 H19 H 0 1 N N N 10.112 2.878 27.526 2.922 -0.603 0.875 H19 4C1 64 4C1 H20 H20 H 0 1 N N N 6.417 4.398 26.079 -0.575 -2.991 0.304 H20 4C1 65 4C1 H21 H21 H 0 1 N N N 8.669 7.801 24.530 -1.061 -4.871 0.216 H21 4C1 66 4C1 H22 H22 H 0 1 N N N 8.375 8.412 26.193 -1.211 -4.256 -1.447 H22 4C1 67 4C1 H23 H23 H 0 1 N N N 7.296 9.946 24.607 -0.850 -6.594 -2.293 H23 4C1 68 4C1 H24 H24 H 0 1 N N N 6.019 9.037 25.485 -0.847 -7.167 -0.608 H24 4C1 69 4C1 H25 H25 H 0 1 N N N 5.495 9.216 23.071 -3.089 -7.456 -1.548 H25 4C1 70 4C1 H26 H26 H 0 1 N N N 7.052 8.415 22.668 -3.135 -6.172 -0.316 H26 4C1 71 4C1 H27 H27 H 0 1 N N N 5.776 7.506 23.546 -3.134 -5.747 -2.045 H27 4C1 72 4C1 H28 H28 H 0 1 N N N 9.851 6.938 26.203 3.212 -4.377 -1.106 H28 4C1 73 4C1 H29 H29 H 0 1 N N N 12.209 4.282 28.794 4.636 -0.221 -0.257 H29 4C1 74 4C1 H30 H30 H 0 1 N N N 11.890 3.198 27.397 4.929 -1.024 1.305 H30 4C1 75 4C1 H31 H31 H 0 1 N N N 13.966 5.467 27.562 7.086 -1.898 0.451 H31 4C1 76 4C1 H32 H32 H 0 1 N N N 13.537 4.620 26.037 6.793 -1.095 -1.111 H32 4C1 77 4C1 H33 H33 H 0 1 N N N 13.870 2.402 27.440 6.734 1.105 0.032 H33 4C1 78 4C1 H34 H34 H 0 1 N N N 14.759 3.449 28.598 7.027 0.303 1.593 H34 4C1 79 4C1 H35 H35 H 0 1 N N N 16.072 4.377 26.630 9.184 -0.572 0.739 H35 4C1 80 4C1 H36 H36 H 0 1 N N N 15.283 3.143 25.591 8.891 0.231 -0.822 H36 4C1 81 4C1 H38 H38 H 0 1 N N N 18.112 1.116 26.266 9.733 0.720 2.671 H38 4C1 82 4C1 H39 H39 H 0 1 N N N 16.711 1.411 25.181 9.612 2.496 2.619 H39 4C1 83 4C1 H40 H40 H 0 1 N N N 17.923 2.708 25.456 8.138 1.501 2.548 H40 4C1 84 4C1 H41 H41 H 0 1 N N N 16.905 3.256 28.978 10.703 1.742 -0.745 H41 4C1 85 4C1 H42 H42 H 0 1 N N N 18.177 2.094 28.469 11.066 2.632 0.753 H42 4C1 86 4C1 H43 H43 H 0 1 N N N 18.095 3.723 27.716 11.272 0.865 0.695 H43 4C1 87 # 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 4C1 CAL NAG SING N N 1 4C1 OAJ CAH DOUB N N 2 4C1 CBL CBK SING N N 3 4C1 NAG CAH SING N N 4 4C1 NAG CAE SING N N 5 4C1 CAH NAI SING N N 6 4C1 CAE CAD DOUB Y N 7 4C1 CAE CAF SING Y N 8 4C1 NAI CAK SING N N 9 4C1 NAI CAF SING N N 10 4C1 CBK CBJ SING N N 11 4C1 CAD CAC SING Y N 12 4C1 CBJ OBH SING N N 13 4C1 CAF CAA DOUB Y N 14 4C1 OBH CBF SING N N 15 4C1 CBR NBQ SING N N 16 4C1 CBF CBG DOUB Y N 17 4C1 CBF CBE SING Y N 18 4C1 CBG CBB SING Y N 19 4C1 CBE CBD DOUB Y N 20 4C1 CAC OBA SING N N 21 4C1 CAC CAB DOUB Y N 22 4C1 CBP NBQ SING N N 23 4C1 CBP CBO SING N N 24 4C1 CAA CAB SING Y N 25 4C1 CBB OBA SING N N 26 4C1 CBB CBC DOUB Y N 27 4C1 CBD OBI SING N N 28 4C1 CBD CBC SING Y N 29 4C1 NBQ CBS SING N N 30 4C1 OBI CBM SING N N 31 4C1 CBN CBO SING N N 32 4C1 CBN CBM SING N N 33 4C1 CAB NAM SING N N 34 4C1 OAW CAZ SING N N 35 4C1 OAW CAT SING N N 36 4C1 CAU CAT DOUB Y N 37 4C1 CAU CAV SING Y N 38 4C1 CAT CAS SING Y N 39 4C1 CAV CAQ DOUB Y N 40 4C1 NAM SAN SING N N 41 4C1 CAS OAX SING N N 42 4C1 CAS CAR DOUB Y N 43 4C1 OAX CAY SING N N 44 4C1 CAQ CAR SING Y N 45 4C1 CAQ SAN SING N N 46 4C1 SAN OAP DOUB N N 47 4C1 SAN OAO DOUB N N 48 4C1 CAY H1 SING N N 49 4C1 CAY H2 SING N N 50 4C1 CAY H3 SING N N 51 4C1 CAR H4 SING N N 52 4C1 CAZ H5 SING N N 53 4C1 CAZ H6 SING N N 54 4C1 CAZ H7 SING N N 55 4C1 CAU H8 SING N N 56 4C1 CAV H9 SING N N 57 4C1 NAM H10 SING N N 58 4C1 CAA H11 SING N N 59 4C1 CAK H12 SING N N 60 4C1 CAK H13 SING N N 61 4C1 CAK H14 SING N N 62 4C1 CAL H15 SING N N 63 4C1 CAL H16 SING N N 64 4C1 CAL H17 SING N N 65 4C1 CAD H18 SING N N 66 4C1 CBC H19 SING N N 67 4C1 CBG H20 SING N N 68 4C1 CBJ H21 SING N N 69 4C1 CBJ H22 SING N N 70 4C1 CBK H23 SING N N 71 4C1 CBK H24 SING N N 72 4C1 CBL H25 SING N N 73 4C1 CBL H26 SING N N 74 4C1 CBL H27 SING N N 75 4C1 CBE H28 SING N N 76 4C1 CBM H29 SING N N 77 4C1 CBM H30 SING N N 78 4C1 CBN H31 SING N N 79 4C1 CBN H32 SING N N 80 4C1 CBO H33 SING N N 81 4C1 CBO H34 SING N N 82 4C1 CBP H35 SING N N 83 4C1 CBP H36 SING N N 84 4C1 CBR H38 SING N N 85 4C1 CBR H39 SING N N 86 4C1 CBR H40 SING N N 87 4C1 CBS H41 SING N N 88 4C1 CBS H42 SING N N 89 4C1 CBS H43 SING N N 90 # 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 4C1 SMILES ACDLabs 12.01 "O=S(=O)(c1cc(OC)c(OC)cc1)Nc3cc4c(cc3Oc2cc(OCCC)cc(OCCCCN(C)C)c2)N(C(=O)N4C)C" 4C1 InChI InChI 1.03 "InChI=1S/C32H42N4O8S/c1-8-14-42-22-16-23(43-15-10-9-13-34(2)3)18-24(17-22)44-30-21-28-27(35(4)32(37)36(28)5)20-26(30)33-45(38,39)25-11-12-29(40-6)31(19-25)41-7/h11-12,16-21,33H,8-10,13-15H2,1-7H3" 4C1 InChIKey InChI 1.03 HYQBRUSSCIAOOD-UHFFFAOYSA-N 4C1 SMILES_CANONICAL CACTVS 3.385 "CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3N(C)C(=O)N(C)c3cc2N[S](=O)(=O)c4ccc(OC)c(OC)c4)c1" 4C1 SMILES CACTVS 3.385 "CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3N(C)C(=O)N(C)c3cc2N[S](=O)(=O)c4ccc(OC)c(OC)c4)c1" 4C1 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCOc1cc(cc(c1)Oc2cc3c(cc2NS(=O)(=O)c4ccc(c(c4)OC)OC)N(C(=O)N3C)C)OCCCCN(C)C" 4C1 SMILES "OpenEye OEToolkits" 1.9.2 "CCCOc1cc(cc(c1)Oc2cc3c(cc2NS(=O)(=O)c4ccc(c(c4)OC)OC)N(C(=O)N3C)C)OCCCCN(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 4C1 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(6-{3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy}-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-3,4-dimethoxybenzenesulfonamide" 4C1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[6-[3-[4-(dimethylamino)butoxy]-5-propoxy-phenoxy]-1,3-dimethyl-2-oxidanylidene-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 4C1 "Create component" 2015-02-25 RCSB 4C1 "Initial release" 2015-06-24 RCSB #