data_4BV # _chem_comp.id 4BV _chem_comp.name "N-(1,3-dimethyl-2-oxo-6-{3-[(3S)-tetrahydrofuran-3-ylmethoxy]phenoxy}-2,3-dihydro-1H-benzimidazol-5-yl)-1-methyl-1H-imidazole-4-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H27 N5 O6 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 513.566 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4BV _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 4YBT _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 4BV CBG C1 C 0 1 N N N 7.693 9.804 25.002 8.207 0.476 -1.069 CBG 4BV 1 4BV CBH C2 C 0 1 N N N 7.166 10.114 23.744 9.170 -0.691 -1.403 CBH 4BV 2 4BV OBI O1 O 0 1 N N N 7.306 8.820 23.045 8.672 -1.813 -0.658 OBI 4BV 3 4BV CBJ C3 C 0 1 N N N 6.543 7.991 23.908 7.275 -1.641 -0.388 CBJ 4BV 4 4BV CBF C4 C 0 1 N N S 6.909 8.504 25.296 6.852 -0.277 -0.975 CBF 4BV 5 4BV CBE C5 C 0 1 N N N 7.881 7.569 26.023 5.891 0.447 -0.030 CBE 4BV 6 4BV OBD O2 O 0 1 N N N 7.322 6.269 26.136 4.619 -0.203 -0.054 OBD 4BV 7 4BV CAZ C6 C 0 1 Y N N 8.151 5.315 26.645 3.644 0.319 0.736 CAZ 4BV 8 4BV CAY C7 C 0 1 Y N N 7.582 4.065 26.782 2.386 -0.262 0.760 CAY 4BV 9 4BV CBA C8 C 0 1 Y N N 9.484 5.488 27.045 3.909 1.431 1.523 CBA 4BV 10 4BV CBB C9 C 0 1 Y N N 10.205 4.380 27.531 2.918 1.962 2.326 CBB 4BV 11 4BV CBC C10 C 0 1 Y N N 9.632 3.106 27.646 1.662 1.388 2.349 CBC 4BV 12 4BV CAX C11 C 0 1 Y N N 8.285 2.964 27.267 1.393 0.273 1.568 CAX 4BV 13 4BV OAM O3 O 0 1 N N N 7.695 1.752 27.353 0.159 -0.294 1.594 OAM 4BV 14 4BV CAB C12 C 0 1 Y N N 6.479 1.495 26.724 -0.881 0.414 1.077 CAB 4BV 15 4BV CAA C13 C 0 1 Y N N 6.351 1.250 25.353 -0.645 1.616 0.430 CAA 4BV 16 4BV CAF C14 C 0 1 Y N N 5.132 1.025 24.789 -1.705 2.338 -0.097 CAF 4BV 17 4BV NAI N1 N 0 1 N N N 4.765 0.723 23.524 -1.788 3.548 -0.785 NAI 4BV 18 4BV CAK C15 C 0 1 N N N 5.519 0.621 22.292 -0.659 4.412 -1.140 CAK 4BV 19 4BV CAH C16 C 0 1 N N N 3.427 0.519 23.522 -3.082 3.787 -1.069 CAH 4BV 20 4BV OAJ O4 O 0 1 N N N 2.714 0.270 22.528 -3.500 4.763 -1.664 OAJ 4BV 21 4BV NAG N2 N 0 1 N N N 2.973 0.690 24.758 -3.843 2.784 -0.594 NAG 4BV 22 4BV CAL C17 C 0 1 N N N 1.513 0.523 25.171 -5.301 2.685 -0.708 CAL 4BV 23 4BV CAE C18 C 0 1 Y N N 4.017 0.976 25.557 -3.009 1.853 0.024 CAE 4BV 24 4BV CAD C19 C 0 1 Y N N 4.070 1.198 26.899 -3.244 0.649 0.672 CAD 4BV 25 4BV CAC C20 C 0 1 Y N N 5.306 1.464 27.521 -2.182 -0.073 1.193 CAC 4BV 26 4BV NAN N3 N 0 1 N N N 5.469 1.696 28.839 -2.417 -1.292 1.843 NAN 4BV 27 4BV SAO S1 S 0 1 N N N 4.453 2.785 29.757 -3.619 -2.298 1.307 SAO 4BV 28 4BV OAP O5 O 0 1 N N N 5.109 2.914 31.149 -3.513 -3.492 2.070 OAP 4BV 29 4BV OAQ O6 O 0 1 N N N 2.982 2.291 29.806 -4.803 -1.514 1.251 OAQ 4BV 30 4BV CAR C21 C 0 1 Y N N 4.462 4.479 29.199 -3.231 -2.734 -0.356 CAR 4BV 31 4BV CAV C22 C 0 1 Y N N 3.507 5.060 28.489 -3.615 -2.065 -1.459 CAV 4BV 32 4BV NAS N4 N 0 1 Y N N 5.447 5.325 29.480 -2.497 -3.788 -0.744 NAS 4BV 33 4BV CAT C23 C 0 1 Y N N 5.111 6.474 28.889 -2.416 -3.800 -2.046 CAT 4BV 34 4BV NAU N5 N 0 1 Y N N 3.917 6.309 28.282 -3.095 -2.738 -2.532 NAU 4BV 35 4BV CAW C24 C 0 1 N N N 3.176 7.360 27.535 -3.252 -2.379 -3.943 CAW 4BV 36 4BV H1 H1 H 0 1 N N N 8.778 9.628 24.960 8.466 0.939 -0.117 H1 4BV 37 4BV H2 H2 H 0 1 N N N 7.477 10.589 25.742 8.191 1.215 -1.870 H2 4BV 38 4BV H3 H3 H 0 1 N N N 7.747 10.905 23.248 9.146 -0.906 -2.472 H3 4BV 39 4BV H4 H4 H 0 1 N N N 6.112 10.422 23.814 10.184 -0.447 -1.089 H4 4BV 40 4BV H5 H5 H 0 1 N N N 5.466 8.107 23.716 6.706 -2.440 -0.862 H5 4BV 41 4BV H6 H6 H 0 1 N N N 6.825 6.934 23.791 7.103 -1.651 0.688 H6 4BV 42 4BV H7 H7 H 0 1 N N N 6.014 8.706 25.903 6.407 -0.401 -1.962 H7 4BV 43 4BV H8 H8 H 0 1 N N N 8.822 7.511 25.456 6.291 0.424 0.984 H8 4BV 44 4BV H9 H9 H 0 1 N N N 8.083 7.966 27.029 5.776 1.482 -0.352 H9 4BV 45 4BV H10 H10 H 0 1 N N N 6.547 3.935 26.501 2.178 -1.130 0.151 H10 4BV 46 4BV H11 H11 H 0 1 N N N 9.952 6.459 26.981 4.890 1.882 1.507 H11 4BV 47 4BV H12 H12 H 0 1 N N N 11.235 4.517 27.825 3.127 2.827 2.938 H12 4BV 48 4BV H13 H13 H 0 1 N N N 10.203 2.265 28.012 0.889 1.805 2.978 H13 4BV 49 4BV H14 H14 H 0 1 N N N 7.234 1.239 24.731 0.364 1.990 0.337 H14 4BV 50 4BV H15 H15 H 0 1 N N N 6.582 0.818 22.495 -0.276 4.126 -2.119 H15 4BV 51 4BV H16 H16 H 0 1 N N N 5.407 -0.391 21.876 -0.990 5.450 -1.168 H16 4BV 52 4BV H17 H17 H 0 1 N N N 5.141 1.358 21.569 0.130 4.302 -0.395 H17 4BV 53 4BV H18 H18 H 0 1 N N N 1.411 0.722 26.248 -5.683 3.556 -1.240 H18 4BV 54 4BV H19 H19 H 0 1 N N N 0.889 1.231 24.606 -5.562 1.780 -1.256 H19 4BV 55 4BV H20 H20 H 0 1 N N N 1.187 -0.505 24.956 -5.741 2.646 0.288 H20 4BV 56 4BV H21 H21 H 0 1 N N N 3.165 1.170 27.487 -4.252 0.274 0.767 H21 4BV 57 4BV H22 H22 H 0 1 N N N 5.389 0.805 29.286 -1.876 -1.547 2.606 H22 4BV 58 4BV H23 H23 H 0 1 N N N 2.585 4.612 28.148 -4.217 -1.169 -1.492 H23 4BV 59 4BV H24 H24 H 0 1 N N N 5.696 7.382 28.896 -1.887 -4.533 -2.637 H24 4BV 60 4BV H25 H25 H 0 1 N N N 3.763 8.290 27.530 -2.441 -1.715 -4.242 H25 4BV 61 4BV H26 H26 H 0 1 N N N 3.009 7.026 26.500 -3.227 -3.282 -4.553 H26 4BV 62 4BV H27 H27 H 0 1 N N N 2.207 7.542 28.022 -4.207 -1.872 -4.085 H27 4BV 63 # 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 4BV CAK NAI SING N N 1 4BV OAJ CAH DOUB N N 2 4BV OBI CBH SING N N 3 4BV OBI CBJ SING N N 4 4BV CAH NAI SING N N 5 4BV CAH NAG SING N N 6 4BV NAI CAF SING N N 7 4BV CBH CBG SING N N 8 4BV CBJ CBF SING N N 9 4BV NAG CAL SING N N 10 4BV NAG CAE SING N N 11 4BV CAF CAA DOUB Y N 12 4BV CAF CAE SING Y N 13 4BV CBG CBF SING N N 14 4BV CBF CBE SING N N 15 4BV CAA CAB SING Y N 16 4BV CAE CAD DOUB Y N 17 4BV CBE OBD SING N N 18 4BV OBD CAZ SING N N 19 4BV CAZ CAY DOUB Y N 20 4BV CAZ CBA SING Y N 21 4BV CAB OAM SING N N 22 4BV CAB CAC DOUB Y N 23 4BV CAY CAX SING Y N 24 4BV CAD CAC SING Y N 25 4BV CBA CBB DOUB Y N 26 4BV CAX OAM SING N N 27 4BV CAX CBC DOUB Y N 28 4BV CAC NAN SING N N 29 4BV CBB CBC SING Y N 30 4BV CAW NAU SING N N 31 4BV NAU CAV SING Y N 32 4BV NAU CAT SING Y N 33 4BV CAV CAR DOUB Y N 34 4BV NAN SAO SING N N 35 4BV CAT NAS DOUB Y N 36 4BV CAR NAS SING Y N 37 4BV CAR SAO SING N N 38 4BV SAO OAQ DOUB N N 39 4BV SAO OAP DOUB N N 40 4BV CBG H1 SING N N 41 4BV CBG H2 SING N N 42 4BV CBH H3 SING N N 43 4BV CBH H4 SING N N 44 4BV CBJ H5 SING N N 45 4BV CBJ H6 SING N N 46 4BV CBF H7 SING N N 47 4BV CBE H8 SING N N 48 4BV CBE H9 SING N N 49 4BV CAY H10 SING N N 50 4BV CBA H11 SING N N 51 4BV CBB H12 SING N N 52 4BV CBC H13 SING N N 53 4BV CAA H14 SING N N 54 4BV CAK H15 SING N N 55 4BV CAK H16 SING N N 56 4BV CAK H17 SING N N 57 4BV CAL H18 SING N N 58 4BV CAL H19 SING N N 59 4BV CAL H20 SING N N 60 4BV CAD H21 SING N N 61 4BV NAN H22 SING N N 62 4BV CAV H23 SING N N 63 4BV CAT H24 SING N N 64 4BV CAW H25 SING N N 65 4BV CAW H26 SING N N 66 4BV CAW H27 SING N N 67 # 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 4BV SMILES ACDLabs 12.01 "O=S(=O)(c1ncn(c1)C)Nc4cc5c(cc4Oc3cc(OCC2CCOC2)ccc3)N(C(=O)N5C)C" 4BV InChI InChI 1.03 "InChI=1S/C24H27N5O6S/c1-27-12-23(25-15-27)36(31,32)26-19-10-20-21(29(3)24(30)28(20)2)11-22(19)35-18-6-4-5-17(9-18)34-14-16-7-8-33-13-16/h4-6,9-12,15-16,26H,7-8,13-14H2,1-3H3/t16-/m0/s1" 4BV InChIKey InChI 1.03 XUYARXQUNNANMN-INIZCTEOSA-N 4BV SMILES_CANONICAL CACTVS 3.385 "Cn1cnc(c1)[S](=O)(=O)Nc2cc3N(C)C(=O)N(C)c3cc2Oc4cccc(OC[C@H]5CCOC5)c4" 4BV SMILES CACTVS 3.385 "Cn1cnc(c1)[S](=O)(=O)Nc2cc3N(C)C(=O)N(C)c3cc2Oc4cccc(OC[CH]5CCOC5)c4" 4BV SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cn1cc(nc1)S(=O)(=O)Nc2cc3c(cc2Oc4cccc(c4)OC[C@H]5CCOC5)N(C(=O)N3C)C" 4BV SMILES "OpenEye OEToolkits" 1.9.2 "Cn1cc(nc1)S(=O)(=O)Nc2cc3c(cc2Oc4cccc(c4)OCC5CCOC5)N(C(=O)N3C)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 4BV "SYSTEMATIC NAME" ACDLabs 12.01 "N-(1,3-dimethyl-2-oxo-6-{3-[(3S)-tetrahydrofuran-3-ylmethoxy]phenoxy}-2,3-dihydro-1H-benzimidazol-5-yl)-1-methyl-1H-imidazole-4-sulfonamide" 4BV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[1,3-dimethyl-2-oxidanylidene-6-[3-[[(3S)-oxolan-3-yl]methoxy]phenoxy]benzimidazol-5-yl]-1-methyl-imidazole-4-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4BV "Create component" 2015-02-25 RCSB 4BV "Initial release" 2015-06-24 RCSB #