data_3OT # _chem_comp.id 3OT _chem_comp.name "2-methoxy-4-{1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazol-5-yl}cyclohepta-2,4,6-trien-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H31 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-09-30 _chem_comp.pdbx_modified_date 2015-10-23 _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 469.575 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3OT _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 4WHW _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 3OT N3 N1 N 0 1 N N N -17.780 5.251 -1.928 -3.333 2.991 -0.073 N3 3OT 1 3OT C4 C1 C 0 1 N N N -15.240 11.765 -6.140 4.403 -0.658 0.407 C4 3OT 2 3OT N2 N2 N 0 1 Y N N -16.408 6.374 -5.161 -1.163 -0.031 0.242 N2 3OT 3 3OT C7 C2 C 0 1 N N N -14.990 14.892 -6.270 7.316 -1.720 0.902 C7 3OT 4 3OT C6 C3 C 0 1 N N N -15.662 14.123 -5.407 6.124 -2.187 1.413 C6 3OT 5 3OT C9 C4 C 0 1 Y N N -15.540 10.352 -5.842 2.941 -0.426 0.397 C9 3OT 6 3OT C13 C5 C 0 1 Y N N -16.154 8.155 -6.516 0.715 -1.158 -0.150 C13 3OT 7 3OT C20 C6 C 0 1 N N N -18.831 2.957 -1.771 -4.812 4.820 -0.750 C20 3OT 8 3OT C21 C7 C 0 1 N N N -17.561 3.813 -1.627 -3.758 3.813 -1.216 C21 3OT 9 3OT C8 C8 C 0 1 N N N -14.143 14.532 -7.398 7.528 -0.642 0.026 C8 3OT 10 3OT C18 C9 C 0 1 N N N -18.966 5.727 -1.169 -2.786 3.834 1.000 C18 3OT 11 3OT C16 C10 C 0 1 N N N -16.465 5.534 -3.969 -2.133 0.986 0.657 C16 3OT 12 3OT C19 C11 C 0 1 N N N -20.192 4.822 -1.373 -3.851 4.840 1.444 C19 3OT 13 3OT C26 C12 C 0 1 Y N N -21.067 4.499 -5.717 -6.237 -4.642 -0.791 C26 3OT 14 3OT C1 C13 C 0 1 N N N -12.453 11.955 -9.287 6.041 2.109 -1.955 C1 3OT 15 3OT O1 O1 O 0 1 N N N -12.975 13.158 -8.778 7.001 1.224 -1.375 O1 3OT 16 3OT C2 C14 C 0 1 N N N -13.875 13.118 -7.756 6.528 0.253 -0.557 C2 3OT 17 3OT C3 C15 C 0 1 N N N -14.346 11.965 -7.240 5.161 0.227 -0.376 C3 3OT 18 3OT C5 C16 C 0 1 N N N -15.804 12.702 -5.351 4.835 -1.719 1.195 C5 3OT 19 3OT O2 O2 O 0 1 N N N -13.609 15.419 -8.057 8.691 -0.423 -0.286 O2 3OT 20 3OT C10 C17 C 0 1 Y N N -15.482 9.922 -4.494 2.419 0.757 0.930 C10 3OT 21 3OT C11 C18 C 0 1 Y N N -15.780 8.628 -4.128 1.072 0.984 0.927 C11 3OT 22 3OT C12 C19 C 0 1 Y N N -16.115 7.746 -5.156 0.207 0.037 0.391 C12 3OT 23 3OT C14 C20 C 0 1 Y N N -15.878 9.483 -6.861 2.091 -1.384 -0.144 C14 3OT 24 3OT N1 N3 N 0 1 Y N N -16.467 7.063 -7.348 -0.350 -1.880 -0.584 N1 3OT 25 3OT C15 C21 C 0 1 Y N N -16.604 6.015 -6.509 -1.447 -1.219 -0.358 C15 3OT 26 3OT C17 C22 C 0 1 N N N -17.902 5.515 -3.389 -2.361 1.972 -0.490 C17 3OT 27 3OT O3 O3 O 0 1 N N N -19.885 3.499 -1.020 -4.273 5.609 0.314 O3 3OT 28 3OT C22 C23 C 0 1 N N N -16.866 4.626 -6.964 -2.833 -1.701 -0.703 C22 3OT 29 3OT C23 C24 C 0 1 N N N -18.029 4.589 -7.955 -3.408 -2.487 0.477 C23 3OT 30 3OT C24 C25 C 0 1 Y N N -19.292 5.000 -7.273 -4.793 -2.969 0.131 C24 3OT 31 3OT C25 C26 C 0 1 Y N N -19.901 4.127 -6.374 -4.966 -4.200 -0.474 C25 3OT 32 3OT C27 C27 C 0 1 Y N N -21.639 5.741 -5.966 -7.334 -3.852 -0.508 C27 3OT 33 3OT C28 C28 C 0 1 Y N N -21.040 6.607 -6.872 -7.162 -2.621 0.097 C28 3OT 34 3OT C29 C29 C 0 1 Y N N -19.863 6.246 -7.521 -5.892 -2.181 0.419 C29 3OT 35 3OT H7 H2 H 0 1 N N N -15.092 15.954 -6.103 8.203 -2.250 1.217 H7 3OT 36 3OT H6 H3 H 0 1 N N N -16.180 14.662 -4.628 6.203 -3.036 2.076 H6 3OT 37 3OT H19 H4 H 0 1 N N N -19.124 2.922 -2.831 -5.088 5.469 -1.581 H19 3OT 38 3OT H20 H5 H 0 1 N N N -18.621 1.938 -1.415 -5.694 4.286 -0.396 H20 3OT 39 3OT H21 H6 H 0 1 N N N -16.799 3.424 -2.318 -2.897 4.347 -1.619 H21 3OT 40 3OT H22 H7 H 0 1 N N N -17.197 3.725 -0.593 -4.183 3.171 -1.988 H22 3OT 41 3OT H16 H8 H 0 1 N N N -18.716 5.747 -0.098 -2.502 3.207 1.846 H16 3OT 42 3OT H15 H9 H 0 1 N N N -19.217 6.744 -1.506 -1.910 4.368 0.632 H15 3OT 43 3OT H12 H10 H 0 1 N N N -16.168 4.509 -4.234 -3.076 0.504 0.916 H12 3OT 44 3OT H11 H11 H 0 1 N N N -15.774 5.932 -3.212 -1.748 1.521 1.526 H11 3OT 45 3OT H17 H12 H 0 1 N N N -21.018 5.183 -0.743 -4.705 4.307 1.861 H17 3OT 46 3OT H18 H13 H 0 1 N N N -20.495 4.855 -2.430 -3.431 5.505 2.199 H18 3OT 47 3OT H28 H14 H 0 1 N N N -21.529 3.823 -5.013 -6.371 -5.604 -1.264 H28 3OT 48 3OT H2 H15 H 0 1 N N N -11.747 12.176 -10.101 6.552 2.837 -2.586 H2 3OT 49 3OT H1 H16 H 0 1 N N N -11.929 11.414 -8.485 5.337 1.536 -2.559 H1 3OT 50 3OT H3 H17 H 0 1 N N N -13.274 11.333 -9.673 5.502 2.630 -1.164 H3 3OT 51 3OT H4 H18 H 0 1 N N N -14.000 11.064 -7.725 4.601 0.984 -0.904 H4 3OT 52 3OT H5 H19 H 0 1 N N N -16.451 12.328 -4.571 4.055 -2.257 1.713 H5 3OT 53 3OT H8 H20 H 0 1 N N N -15.196 10.630 -3.730 3.086 1.497 1.348 H8 3OT 54 3OT H9 H21 H 0 1 N N N -15.756 8.312 -3.096 0.678 1.900 1.342 H9 3OT 55 3OT H10 H22 H 0 1 N N N -15.928 9.816 -7.887 2.494 -2.297 -0.557 H10 3OT 56 3OT H13 H23 H 0 1 N N N -18.390 6.486 -3.558 -2.745 1.436 -1.358 H13 3OT 57 3OT H14 H24 H 0 1 N N N -18.492 4.720 -3.868 -1.418 2.454 -0.748 H14 3OT 58 3OT H23 H25 H 0 1 N N N -17.115 4.002 -6.093 -3.473 -0.845 -0.916 H23 3OT 59 3OT H24 H26 H 0 1 N N N -15.963 4.230 -7.453 -2.784 -2.346 -1.581 H24 3OT 60 3OT H25 H27 H 0 1 N N N -18.142 3.567 -8.347 -2.768 -3.343 0.690 H25 3OT 61 3OT H26 H28 H 0 1 N N N -17.822 5.279 -8.786 -3.456 -1.842 1.354 H26 3OT 62 3OT H27 H29 H 0 1 N N N -19.465 3.157 -6.187 -4.108 -4.816 -0.700 H27 3OT 63 3OT H29 H30 H 0 1 N N N -22.546 6.032 -5.457 -8.327 -4.196 -0.759 H29 3OT 64 3OT H30 H31 H 0 1 N N N -21.491 7.567 -7.074 -8.020 -2.003 0.318 H30 3OT 65 3OT H31 H32 H 0 1 N N N -19.394 6.929 -8.214 -5.757 -1.219 0.892 H31 3OT 66 # 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 3OT C1 O1 SING N N 1 3OT O1 C2 SING N N 2 3OT O2 C8 DOUB N N 3 3OT C23 C24 SING N N 4 3OT C23 C22 SING N N 5 3OT C2 C8 SING N N 6 3OT C2 C3 DOUB N N 7 3OT C29 C24 DOUB Y N 8 3OT C29 C28 SING Y N 9 3OT C8 C7 SING N N 10 3OT N1 C13 SING Y N 11 3OT N1 C15 DOUB Y N 12 3OT C24 C25 SING Y N 13 3OT C3 C4 SING N N 14 3OT C22 C15 SING N N 15 3OT C28 C27 DOUB Y N 16 3OT C14 C13 DOUB Y N 17 3OT C14 C9 SING Y N 18 3OT C13 C12 SING Y N 19 3OT C15 N2 SING Y N 20 3OT C25 C26 DOUB Y N 21 3OT C7 C6 DOUB N N 22 3OT C4 C9 SING N N 23 3OT C4 C5 DOUB N N 24 3OT C27 C26 SING Y N 25 3OT C9 C10 DOUB Y N 26 3OT C6 C5 SING N N 27 3OT N2 C12 SING Y N 28 3OT N2 C16 SING N N 29 3OT C12 C11 DOUB Y N 30 3OT C10 C11 SING Y N 31 3OT C16 C17 SING N N 32 3OT C17 N3 SING N N 33 3OT N3 C21 SING N N 34 3OT N3 C18 SING N N 35 3OT C20 C21 SING N N 36 3OT C20 O3 SING N N 37 3OT C19 C18 SING N N 38 3OT C19 O3 SING N N 39 3OT C7 H7 SING N N 40 3OT C6 H6 SING N N 41 3OT C20 H19 SING N N 42 3OT C20 H20 SING N N 43 3OT C21 H21 SING N N 44 3OT C21 H22 SING N N 45 3OT C18 H16 SING N N 46 3OT C18 H15 SING N N 47 3OT C16 H12 SING N N 48 3OT C16 H11 SING N N 49 3OT C19 H17 SING N N 50 3OT C19 H18 SING N N 51 3OT C26 H28 SING N N 52 3OT C1 H2 SING N N 53 3OT C1 H1 SING N N 54 3OT C1 H3 SING N N 55 3OT C3 H4 SING N N 56 3OT C5 H5 SING N N 57 3OT C10 H8 SING N N 58 3OT C11 H9 SING N N 59 3OT C14 H10 SING N N 60 3OT C17 H13 SING N N 61 3OT C17 H14 SING N N 62 3OT C22 H23 SING N N 63 3OT C22 H24 SING N N 64 3OT C23 H25 SING N N 65 3OT C23 H26 SING N N 66 3OT C25 H27 SING N N 67 3OT C27 H29 SING N N 68 3OT C28 H30 SING N N 69 3OT C29 H31 SING N N 70 # 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 3OT SMILES ACDLabs 12.01 "O=C1C=CC=C(C=C1OC)c2cc3nc(n(c3cc2)CCN4CCOCC4)CCc5ccccc5" 3OT InChI InChI 1.03 "InChI=1S/C29H31N3O3/c1-34-28-21-23(8-5-9-27(28)33)24-11-12-26-25(20-24)30-29(13-10-22-6-3-2-4-7-22)32(26)15-14-31-16-18-35-19-17-31/h2-9,11-12,20-21H,10,13-19H2,1H3" 3OT InChIKey InChI 1.03 ZSTNBLSPAMZIQD-UHFFFAOYSA-N 3OT SMILES_CANONICAL CACTVS 3.385 "COC1=CC(=CC=CC1=O)c2ccc3n(CCN4CCOCC4)c(CCc5ccccc5)nc3c2" 3OT SMILES CACTVS 3.385 "COC1=CC(=CC=CC1=O)c2ccc3n(CCN4CCOCC4)c(CCc5ccccc5)nc3c2" 3OT SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COC1=CC(=CC=CC1=O)c2ccc3c(c2)nc(n3CCN4CCOCC4)CCc5ccccc5" 3OT SMILES "OpenEye OEToolkits" 1.9.2 "COC1=CC(=CC=CC1=O)c2ccc3c(c2)nc(n3CCN4CCOCC4)CCc5ccccc5" # 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 3OT "SYSTEMATIC NAME" ACDLabs 12.01 "2-methoxy-4-{1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazol-5-yl}cyclohepta-2,4,6-trien-1-one" 3OT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-methoxy-4-[1-(2-morpholin-4-ylethyl)-2-(2-phenylethyl)benzimidazol-5-yl]cyclohepta-2,4,6-trien-1-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3OT "Create component" 2014-09-30 RCSB 3OT "Initial release" 2015-10-28 RCSB #