data_6Z6 # _chem_comp.id 6Z6 _chem_comp.name "2-Amino-5,6,7,8-tetrahydro-4-(4-methoxyphenyl)-7-(naphthalen-1-yl)-5-oxo-4H-chromene-3-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H22 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-28 _chem_comp.pdbx_modified_date 2017-04-14 _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 422.475 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6Z6 _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 5LLM _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 6Z6 N1 N1 N 0 1 N N N -39.193 452.690 3.858 3.947 3.935 -0.882 N1 6Z6 1 6Z6 C2 C1 C 0 1 Y N N -37.388 456.002 0.363 4.250 -1.230 1.324 C2 6Z6 2 6Z6 O2 O1 O 0 1 N N N -39.985 456.953 5.906 0.514 1.728 1.531 O2 6Z6 3 6Z6 C4 C2 C 0 1 Y N N -37.927 456.350 2.731 3.083 0.009 -0.360 C4 6Z6 4 6Z6 C5 C3 C 0 1 Y N N -38.754 457.436 2.357 3.928 -0.503 -1.327 C5 6Z6 5 6Z6 C6 C4 C 0 1 Y N N -38.926 457.815 1.022 4.942 -1.371 -0.971 C6 6Z6 6 6Z6 O1 O2 O 0 1 N N N -35.434 457.606 4.496 0.732 -0.978 -2.200 O1 6Z6 7 6Z6 C9 C5 C 0 1 N N N -36.462 457.997 5.042 0.106 -0.620 -1.222 C9 6Z6 8 6Z6 C8 C6 C 0 1 N N N -37.737 457.214 5.031 0.648 0.369 -0.379 C8 6Z6 9 6Z6 C13 C7 C 0 1 N N N -38.791 457.626 5.799 -0.001 0.779 0.726 C13 6Z6 10 6Z6 C14 C8 C 0 1 N N N -40.110 455.737 5.249 1.440 2.576 1.056 C14 6Z6 11 6Z6 N N2 N 0 1 N N N -41.316 455.166 5.577 1.637 3.778 1.689 N 6Z6 12 6Z6 C15 C9 C 0 1 N N N -39.083 455.173 4.525 2.184 2.272 -0.034 C15 6Z6 13 6Z6 C16 C10 C 0 1 N N N -39.140 453.813 4.149 3.167 3.199 -0.507 C16 6Z6 14 6Z6 C7 C11 C 0 1 N N R -37.815 455.942 4.193 1.985 0.965 -0.750 C7 6Z6 15 6Z6 C3 C12 C 0 1 Y N N -37.242 455.644 1.726 3.244 -0.354 0.965 C3 6Z6 16 6Z6 C1 C13 C 0 1 Y N N -38.249 457.090 0.023 5.102 -1.741 0.356 C1 6Z6 17 6Z6 O O3 O 0 1 N N N -38.430 457.353 -1.325 6.093 -2.603 0.708 O 6Z6 18 6Z6 C C14 C 0 1 N N N -37.682 458.429 -1.885 6.932 -3.089 -0.341 C 6Z6 19 6Z6 C10 C15 C 0 1 N N N -36.442 459.312 5.837 -1.234 -1.241 -0.933 C10 6Z6 20 6Z6 C11 C16 C 0 1 N N S -37.447 459.401 6.997 -2.091 -0.232 -0.161 C11 6Z6 21 6Z6 C12 C17 C 0 1 N N N -38.855 458.866 6.627 -1.335 0.179 1.104 C12 6Z6 22 6Z6 C17 C18 C 0 1 Y N N -37.537 460.803 7.638 -3.404 -0.868 0.217 C17 6Z6 23 6Z6 C18 C19 C 0 1 Y N N -36.748 461.027 8.766 -3.421 -2.037 0.914 C18 6Z6 24 6Z6 C19 C20 C 0 1 Y N N -36.812 462.240 9.523 -4.625 -2.640 1.273 C19 6Z6 25 6Z6 C20 C21 C 0 1 Y N N -37.674 463.247 9.156 -5.818 -2.077 0.938 C20 6Z6 26 6Z6 C21 C22 C 0 1 Y N N -38.507 463.100 8.002 -5.840 -0.870 0.220 C21 6Z6 27 6Z6 C26 C23 C 0 1 Y N N -38.454 461.893 7.207 -4.615 -0.254 -0.141 C26 6Z6 28 6Z6 C22 C24 C 0 1 Y N N -39.400 464.168 7.655 -7.052 -0.258 -0.144 C22 6Z6 29 6Z6 C23 C25 C 0 1 Y N N -40.223 464.067 6.559 -7.034 0.912 -0.839 C23 6Z6 30 6Z6 C24 C26 C 0 1 Y N N -40.180 462.894 5.748 -5.830 1.514 -1.199 C24 6Z6 31 6Z6 C25 C27 C 0 1 Y N N -39.327 461.852 6.056 -4.637 0.956 -0.855 C25 6Z6 32 6Z6 H1 H1 H 0 1 N N N -36.857 455.461 -0.406 4.375 -1.514 2.359 H1 6Z6 33 6Z6 H2 H2 H 0 1 N N N -39.269 457.990 3.128 3.800 -0.219 -2.361 H2 6Z6 34 6Z6 H3 H3 H 0 1 N N N -39.565 458.646 0.763 5.601 -1.771 -1.727 H3 6Z6 35 6Z6 H4 H4 H 0 1 N N N -41.808 455.765 6.208 1.109 4.007 2.471 H4 6Z6 36 6Z6 H5 H5 H 0 1 N N N -41.860 455.036 4.748 2.303 4.399 1.355 H5 6Z6 37 6Z6 H6 H6 H 0 1 N N N -36.598 454.820 1.996 2.583 0.047 1.718 H6 6Z6 38 6Z6 H7 H7 H 0 1 N N N -37.921 458.525 -2.954 7.678 -3.766 0.075 H7 6Z6 39 6Z6 H8 H8 H 0 1 N N N -37.940 459.364 -1.366 6.326 -3.622 -1.074 H8 6Z6 40 6Z6 H9 H9 H 0 1 N N N -36.607 458.229 -1.767 7.432 -2.250 -0.825 H9 6Z6 41 6Z6 H10 H10 H 0 1 N N N -35.432 459.441 6.253 -1.727 -1.497 -1.871 H10 6Z6 42 6Z6 H11 H11 H 0 1 N N N -36.658 460.134 5.138 -1.097 -2.140 -0.333 H11 6Z6 43 6Z6 H12 H12 H 0 1 N N N -37.066 458.732 7.783 -2.274 0.644 -0.783 H12 6Z6 44 6Z6 H13 H13 H 0 1 N N N -39.391 459.642 6.061 -1.173 -0.698 1.730 H13 6Z6 45 6Z6 H14 H14 H 0 1 N N N -39.404 458.644 7.554 -1.921 0.914 1.654 H14 6Z6 46 6Z6 H15 H15 H 0 1 N N N -36.062 460.255 9.081 -2.489 -2.505 1.192 H15 6Z6 47 6Z6 H16 H16 H 0 1 N N N -36.179 462.366 10.389 -4.611 -3.569 1.825 H16 6Z6 48 6Z6 H17 H17 H 0 1 N N N -37.722 464.153 9.742 -6.744 -2.556 1.223 H17 6Z6 49 6Z6 H18 H18 H 0 1 N N N -39.426 465.061 8.262 -7.993 -0.714 0.128 H18 6Z6 50 6Z6 H19 H19 H 0 1 N N N -40.899 464.872 6.313 -7.967 1.380 -1.117 H19 6Z6 51 6Z6 H20 H20 H 0 1 N N N -40.822 462.820 4.883 -5.844 2.444 -1.748 H20 6Z6 52 6Z6 H21 H21 H 0 1 N N N -39.312 460.981 5.418 -3.712 1.435 -1.141 H21 6Z6 53 6Z6 H22 H22 H 0 1 N N N -36.926 455.315 4.355 2.017 1.133 -1.826 H22 6Z6 54 # 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 6Z6 C O SING N N 1 6Z6 O C1 SING N N 2 6Z6 C1 C2 DOUB Y N 3 6Z6 C1 C6 SING Y N 4 6Z6 C2 C3 SING Y N 5 6Z6 C6 C5 DOUB Y N 6 6Z6 C3 C4 DOUB Y N 7 6Z6 C5 C4 SING Y N 8 6Z6 C4 C7 SING N N 9 6Z6 N1 C16 TRIP N N 10 6Z6 C16 C15 SING N N 11 6Z6 C7 C15 SING N N 12 6Z6 C7 C8 SING N N 13 6Z6 O1 C9 DOUB N N 14 6Z6 C15 C14 DOUB N N 15 6Z6 C8 C9 SING N N 16 6Z6 C8 C13 DOUB N N 17 6Z6 C9 C10 SING N N 18 6Z6 C14 N SING N N 19 6Z6 C14 O2 SING N N 20 6Z6 C24 C25 DOUB Y N 21 6Z6 C24 C23 SING Y N 22 6Z6 C13 O2 SING N N 23 6Z6 C13 C12 SING N N 24 6Z6 C10 C11 SING N N 25 6Z6 C25 C26 SING Y N 26 6Z6 C23 C22 DOUB Y N 27 6Z6 C12 C11 SING N N 28 6Z6 C11 C17 SING N N 29 6Z6 C26 C17 DOUB Y N 30 6Z6 C26 C21 SING Y N 31 6Z6 C17 C18 SING Y N 32 6Z6 C22 C21 SING Y N 33 6Z6 C21 C20 DOUB Y N 34 6Z6 C18 C19 DOUB Y N 35 6Z6 C20 C19 SING Y N 36 6Z6 C2 H1 SING N N 37 6Z6 C5 H2 SING N N 38 6Z6 C6 H3 SING N N 39 6Z6 N H4 SING N N 40 6Z6 N H5 SING N N 41 6Z6 C3 H6 SING N N 42 6Z6 C H7 SING N N 43 6Z6 C H8 SING N N 44 6Z6 C H9 SING N N 45 6Z6 C10 H10 SING N N 46 6Z6 C10 H11 SING N N 47 6Z6 C11 H12 SING N N 48 6Z6 C12 H13 SING N N 49 6Z6 C12 H14 SING N N 50 6Z6 C18 H15 SING N N 51 6Z6 C19 H16 SING N N 52 6Z6 C20 H17 SING N N 53 6Z6 C22 H18 SING N N 54 6Z6 C23 H19 SING N N 55 6Z6 C24 H20 SING N N 56 6Z6 C25 H21 SING N N 57 6Z6 C7 H22 SING N N 58 # 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 6Z6 InChI InChI 1.03 "InChI=1S/C27H22N2O3/c1-31-19-11-9-17(10-12-19)25-22(15-28)27(29)32-24-14-18(13-23(30)26(24)25)21-8-4-6-16-5-2-3-7-20(16)21/h2-12,18,25H,13-14,29H2,1H3/t18-,25?/m1/s1" 6Z6 InChIKey InChI 1.03 YBMGNDPBARCLFT-YDONVPIESA-N 6Z6 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)[C@@H]2C(=C(N)OC3=C2C(=O)C[C@H](C3)c4cccc5ccccc45)C#N" 6Z6 SMILES CACTVS 3.385 "COc1ccc(cc1)[CH]2C(=C(N)OC3=C2C(=O)C[CH](C3)c4cccc5ccccc45)C#N" 6Z6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "COc1ccc(cc1)C2C(=C(OC3=C2C(=O)C[C@H](C3)c4cccc5c4cccc5)N)C#N" 6Z6 SMILES "OpenEye OEToolkits" 2.0.5 "COc1ccc(cc1)C2C(=C(OC3=C2C(=O)CC(C3)c4cccc5c4cccc5)N)C#N" # 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 6Z6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(7~{S})-2-azanyl-4-(4-methoxyphenyl)-7-naphthalen-1-yl-5-oxidanylidene-4,6,7,8-tetrahydrochromene-3-carbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6Z6 "Create component" 2016-07-28 EBI 6Z6 "Initial release" 2017-04-19 RCSB #