data_N9T # _chem_comp.id N9T _chem_comp.name "(1~{R},3~{S})-~{N}-(6,7-dimethoxy-2-oxidanylidene-chromen-3-yl)-3-[(phenylmethyl)amino]cyclohexane-1-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H28 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-11-21 _chem_comp.pdbx_modified_date 2020-06-05 _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 436.500 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N9T _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 6THR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 N9T C10 C1 C 0 1 N N R -1.818 60.815 297.076 -1.645 -1.100 0.916 C10 N9T 1 N9T C13 C2 C 0 1 N N N -0.242 58.411 296.849 -4.151 -2.389 0.114 C13 N9T 2 N9T C15 C3 C 0 1 N N N -0.320 60.793 296.975 -2.752 -0.320 0.204 C15 N9T 3 N9T C17 C4 C 0 1 Y N N 1.540 58.544 293.544 -7.513 0.484 -0.134 C17 N9T 4 N9T C20 C5 C 0 1 Y N N 0.835 58.424 290.889 -9.465 1.913 -1.472 C20 N9T 5 N9T C21 C6 C 0 1 Y N N 0.613 57.350 291.706 -9.249 0.583 -1.781 C21 N9T 6 N9T C22 C7 C 0 1 Y N N 0.976 57.418 293.017 -8.273 -0.132 -1.111 C22 N9T 7 N9T C24 C8 C 0 1 Y N N -2.344 66.087 300.986 4.473 0.915 0.414 C24 N9T 8 N9T C01 C9 C 0 1 N N N -2.359 69.439 303.349 7.977 2.925 -0.175 C01 N9T 9 N9T C02 C10 C 0 1 Y N N -3.556 67.764 302.117 6.725 0.919 -0.418 C02 N9T 10 N9T C03 C11 C 0 1 Y N N -4.745 67.257 301.625 6.586 -0.408 -0.833 C03 N9T 11 N9T C04 C12 C 0 1 N N N -6.219 68.444 303.075 7.416 -2.396 -1.841 C04 N9T 12 N9T C05 C13 C 0 1 Y N N -4.730 66.169 300.810 5.398 -1.078 -0.629 C05 N9T 13 N9T C06 C14 C 0 1 Y N N -3.661 65.484 300.411 4.332 -0.421 -0.003 C06 N9T 14 N9T C07 C15 C 0 1 N N N -3.229 64.273 299.550 3.059 -1.107 0.227 C07 N9T 15 N9T C08 C16 C 0 1 N N N -1.910 63.923 299.429 2.057 -0.417 0.841 C08 N9T 16 N9T C09 C17 C 0 1 N N N -2.327 61.964 297.909 -0.306 -0.505 0.566 C09 N9T 17 N9T C11 C18 C 0 1 N N N -2.223 59.545 297.740 -1.684 -2.564 0.471 C11 N9T 18 N9T C12 C19 C 0 1 N N N -1.739 58.344 296.983 -3.044 -3.168 0.826 C12 N9T 19 N9T C14 C20 C 0 1 N N S 0.095 59.658 296.074 -4.112 -0.925 0.559 C14 N9T 20 N9T C16 C21 C 0 1 N N N 1.928 58.561 295.016 -6.449 -0.296 0.595 C16 N9T 21 N9T C18 C22 C 0 1 Y N N 1.775 59.608 292.729 -7.725 1.815 0.170 C18 N9T 22 N9T C19 C23 C 0 1 Y N N 1.414 59.550 291.402 -8.701 2.530 -0.499 C19 N9T 23 N9T C23 C24 C 0 1 N N N -0.951 64.615 300.031 2.271 0.927 1.235 C23 N9T 24 N9T C25 C25 C 0 1 Y N N -2.352 67.174 301.792 5.675 1.574 0.202 C25 N9T 25 N9T N01 N1 N 0 1 N N N -1.459 62.813 298.640 0.822 -1.033 1.081 N01 N9T 26 N9T N02 N2 N 0 1 N N N 1.490 59.725 295.758 -5.174 -0.177 -0.125 N02 N9T 27 N9T O01 O1 O 0 1 N N N -3.568 68.882 302.945 7.899 1.570 -0.623 O01 N9T 28 N9T O02 O2 O 0 1 N N N -5.992 67.785 301.879 7.625 -1.040 -1.441 O02 N9T 29 N9T O03 O3 O 0 1 N N N -3.461 62.147 297.924 -0.243 0.450 -0.180 O03 N9T 30 N9T O04 O4 O 0 1 N N N 0.360 64.250 299.879 1.370 1.537 1.783 O04 N9T 31 N9T O05 O5 O 0 1 N N N -1.188 65.559 300.713 3.440 1.547 1.013 O05 N9T 32 N9T H1 H1 H 0 1 N N N -2.257 60.867 296.069 -1.797 -1.044 1.994 H1 N9T 33 N9T H2 H2 H 0 1 N N N 0.126 57.525 296.311 -3.999 -2.444 -0.964 H2 N9T 34 N9T H3 H3 H 0 1 N N N 0.222 58.453 297.846 -5.120 -2.819 0.367 H3 N9T 35 N9T H4 H4 H 0 1 N N N 0.115 60.648 297.975 -2.724 0.722 0.521 H4 N9T 36 N9T H5 H5 H 0 1 N N N 0.035 61.746 296.555 -2.600 -0.377 -0.874 H5 N9T 37 N9T H6 H6 H 0 1 N N N 0.555 58.382 289.847 -10.227 2.471 -1.995 H6 N9T 38 N9T H7 H7 H 0 1 N N N 0.153 56.455 291.315 -9.845 0.101 -2.541 H7 N9T 39 N9T H8 H8 H 0 1 N N N 0.814 56.561 293.654 -8.104 -1.171 -1.352 H8 N9T 40 N9T H9 H9 H 0 1 N N N -2.553 70.309 303.994 8.965 3.326 -0.399 H9 N9T 41 N9T H10 H10 H 0 1 N N N -1.779 68.690 303.908 7.219 3.520 -0.684 H10 N9T 42 N9T H11 H11 H 0 1 N N N -1.789 69.759 302.464 7.805 2.962 0.901 H11 N9T 43 N9T H12 H12 H 0 1 N N N -7.260 68.797 303.108 8.321 -2.780 -2.312 H12 N9T 44 N9T H13 H13 H 0 1 N N N -6.039 67.755 303.913 7.177 -3.000 -0.965 H13 N9T 45 N9T H14 H14 H 0 1 N N N -5.538 69.304 303.155 6.589 -2.442 -2.550 H14 N9T 46 N9T H15 H15 H 0 1 N N N -5.687 65.824 300.448 5.291 -2.103 -0.950 H15 N9T 47 N9T H16 H16 H 0 1 N N N -3.981 63.693 299.035 2.918 -2.132 -0.082 H16 N9T 48 N9T H17 H17 H 0 1 N N N -3.321 59.509 297.801 -1.532 -2.620 -0.607 H17 N9T 49 N9T H18 H18 H 0 1 N N N -1.798 59.522 298.754 -0.896 -3.119 0.978 H18 N9T 50 N9T H19 H19 H 0 1 N N N -2.197 58.331 295.983 -3.196 -3.112 1.904 H19 N9T 51 N9T H20 H20 H 0 1 N N N -2.019 57.430 297.527 -3.072 -4.211 0.509 H20 N9T 52 N9T H21 H21 H 0 1 N N N -0.507 59.687 295.154 -4.264 -0.869 1.637 H21 N9T 53 N9T H22 H22 H 0 1 N N N 1.492 57.670 295.493 -6.335 0.101 1.604 H22 N9T 54 N9T H23 H23 H 0 1 N N N 3.025 58.511 295.079 -6.740 -1.345 0.649 H23 N9T 55 N9T H24 H24 H 0 1 N N N 2.244 60.497 293.123 -7.128 2.297 0.930 H24 N9T 56 N9T H25 H25 H 0 1 N N N 1.590 60.401 290.761 -8.870 3.569 -0.259 H25 N9T 57 N9T H26 H26 H 0 1 N N N -1.426 67.575 302.177 5.792 2.600 0.519 H26 N9T 58 N9T H27 H27 H 0 1 N N N -0.477 62.628 298.604 0.779 -1.839 1.619 H27 N9T 59 N9T H28 H28 H 0 1 N N N 2.013 59.782 296.609 -5.271 -0.479 -1.083 H28 N9T 60 # # 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 N9T C20 C19 DOUB Y N 1 N9T C20 C21 SING Y N 2 N9T C19 C18 SING Y N 3 N9T C21 C22 DOUB Y N 4 N9T C18 C17 DOUB Y N 5 N9T C22 C17 SING Y N 6 N9T C17 C16 SING N N 7 N9T C16 N02 SING N N 8 N9T N02 C14 SING N N 9 N9T C14 C13 SING N N 10 N9T C14 C15 SING N N 11 N9T C13 C12 SING N N 12 N9T C15 C10 SING N N 13 N9T C12 C11 SING N N 14 N9T C10 C11 SING N N 15 N9T C10 C09 SING N N 16 N9T C09 O03 DOUB N N 17 N9T C09 N01 SING N N 18 N9T N01 C08 SING N N 19 N9T C08 C07 DOUB N N 20 N9T C08 C23 SING N N 21 N9T C07 C06 SING N N 22 N9T O04 C23 DOUB N N 23 N9T C23 O05 SING N N 24 N9T C06 C05 DOUB Y N 25 N9T C06 C24 SING Y N 26 N9T O05 C24 SING N N 27 N9T C05 C03 SING Y N 28 N9T C24 C25 DOUB Y N 29 N9T C03 O02 SING N N 30 N9T C03 C02 DOUB Y N 31 N9T C25 C02 SING Y N 32 N9T O02 C04 SING N N 33 N9T C02 O01 SING N N 34 N9T O01 C01 SING N N 35 N9T C10 H1 SING N N 36 N9T C13 H2 SING N N 37 N9T C13 H3 SING N N 38 N9T C15 H4 SING N N 39 N9T C15 H5 SING N N 40 N9T C20 H6 SING N N 41 N9T C21 H7 SING N N 42 N9T C22 H8 SING N N 43 N9T C01 H9 SING N N 44 N9T C01 H10 SING N N 45 N9T C01 H11 SING N N 46 N9T C04 H12 SING N N 47 N9T C04 H13 SING N N 48 N9T C04 H14 SING N N 49 N9T C05 H15 SING N N 50 N9T C07 H16 SING N N 51 N9T C11 H17 SING N N 52 N9T C11 H18 SING N N 53 N9T C12 H19 SING N N 54 N9T C12 H20 SING N N 55 N9T C14 H21 SING N N 56 N9T C16 H22 SING N N 57 N9T C16 H23 SING N N 58 N9T C18 H24 SING N N 59 N9T C19 H25 SING N N 60 N9T C25 H26 SING N N 61 N9T N01 H27 SING N N 62 N9T N02 H28 SING N N 63 # # 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 N9T InChI InChI 1.03 "InChI=1S/C25H28N2O5/c1-30-22-13-18-12-20(25(29)32-21(18)14-23(22)31-2)27-24(28)17-9-6-10-19(11-17)26-15-16-7-4-3-5-8-16/h3-5,7-8,12-14,17,19,26H,6,9-11,15H2,1-2H3,(H,27,28)/t17-,19+/m1/s1" N9T InChIKey InChI 1.03 UGTGSTDFYWUXNH-MJGOQNOKSA-N N9T SMILES_CANONICAL CACTVS 3.385 "COc1cc2OC(=O)C(=Cc2cc1OC)NC(=O)[C@@H]3CCC[C@@H](C3)NCc4ccccc4" N9T SMILES CACTVS 3.385 "COc1cc2OC(=O)C(=Cc2cc1OC)NC(=O)[CH]3CCC[CH](C3)NCc4ccccc4" N9T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc2c(cc1OC)OC(=O)C(=C2)NC(=O)[C@@H]3CCC[C@@H](C3)NCc4ccccc4" N9T SMILES "OpenEye OEToolkits" 2.0.7 "COc1cc2c(cc1OC)OC(=O)C(=C2)NC(=O)C3CCCC(C3)NCc4ccccc4" # _pdbx_chem_comp_identifier.comp_id N9T _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(1~{R},3~{S})-~{N}-(6,7-dimethoxy-2-oxidanylidene-chromen-3-yl)-3-[(phenylmethyl)amino]cyclohexane-1-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N9T "Create component" 2019-11-21 PDBE N9T "Initial release" 2020-06-10 RCSB ##