data_9X0 # _chem_comp.id 9X0 _chem_comp.name "N-(cyclohexylmethyl)-4-oxo-4H-1-benzopyran-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H19 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-22 _chem_comp.pdbx_modified_date 2019-03-08 _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 285.338 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9X0 _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 6AGT _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 9X0 C10 C1 C 0 1 Y N N -5.665 -2.551 32.206 -2.502 0.888 0.218 C10 9X0 1 9X0 C16 C2 C 0 1 N N N -3.398 0.296 27.643 3.640 -0.176 0.345 C16 9X0 2 9X0 C15 C3 C 0 1 N N N -4.900 0.053 27.571 2.633 -1.288 0.046 C15 9X0 3 9X0 C21 C4 C 0 1 N N N -2.650 -1.007 27.748 5.056 -0.756 0.346 C21 9X0 4 9X0 C20 C5 C 0 1 N N N -1.204 -0.752 27.936 6.062 0.357 0.645 C20 9X0 5 9X0 C19 C6 C 0 1 N N N -0.701 0.029 26.768 5.956 1.443 -0.428 C19 9X0 6 9X0 C18 C7 C 0 1 N N N -1.524 1.311 26.694 4.540 2.023 -0.428 C18 9X0 7 9X0 C17 C8 C 0 1 N N N -2.935 0.993 26.462 3.533 0.910 -0.727 C17 9X0 8 9X0 N14 N1 N 0 1 N N N -5.204 -0.748 28.693 1.272 -0.760 0.163 N14 9X0 9 9X0 C01 C9 C 0 1 N N N -5.734 -1.935 28.680 0.214 -1.566 -0.058 C01 9X0 10 9X0 O13 O1 O 0 1 N N N -6.027 -2.463 27.651 0.390 -2.731 -0.354 O13 9X0 11 9X0 C02 C10 C 0 1 N N N -5.966 -2.576 29.907 -1.163 -1.031 0.060 C02 9X0 12 9X0 O11 O2 O 0 1 N N N -5.570 -1.983 31.034 -1.325 0.258 0.389 O11 9X0 13 9X0 C09 C11 C 0 1 Y N N -5.227 -1.874 33.312 -2.578 2.277 0.263 C09 9X0 14 9X0 C08 C12 C 0 1 Y N N -5.320 -2.443 34.541 -3.795 2.903 0.100 C08 9X0 15 9X0 C07 C13 C 0 1 Y N N -5.889 -3.684 34.644 -4.951 2.165 -0.110 C07 9X0 16 9X0 C06 C14 C 0 1 Y N N -6.341 -4.340 33.533 -4.900 0.799 -0.161 C06 9X0 17 9X0 C05 C15 C 0 1 Y N N -6.242 -3.780 32.301 -3.677 0.149 -0.002 C05 9X0 18 9X0 C04 C16 C 0 1 N N N -6.663 -4.445 31.184 -3.570 -1.322 -0.064 C04 9X0 19 9X0 O12 O3 O 0 1 N N N -7.134 -5.552 31.257 -4.552 -2.043 -0.032 O12 9X0 20 9X0 C03 C17 C 0 1 N N N -6.518 -3.829 29.970 -2.205 -1.867 -0.168 C03 9X0 21 9X0 H1 H1 H 0 1 N N N -3.183 0.901 28.536 3.424 0.257 1.322 H1 9X0 22 9X0 H2 H2 H 0 1 N N N -5.447 1.006 27.619 2.793 -1.660 -0.966 H2 9X0 23 9X0 H3 H3 H 0 1 N N N -5.161 -0.473 26.641 2.769 -2.102 0.758 H3 9X0 24 9X0 H4 H4 H 0 1 N N N -3.033 -1.578 28.607 5.131 -1.529 1.110 H4 9X0 25 9X0 H5 H5 H 0 1 N N N -2.800 -1.587 26.826 5.272 -1.188 -0.631 H5 9X0 26 9X0 H6 H6 H 0 1 N N N -0.665 -1.709 28.002 5.846 0.789 1.622 H6 9X0 27 9X0 H7 H7 H 0 1 N N N -1.046 -0.178 28.861 7.071 -0.056 0.645 H7 9X0 28 9X0 H8 H8 H 0 1 N N N -0.826 -0.553 25.843 6.673 2.236 -0.215 H8 9X0 29 9X0 H9 H9 H 0 1 N N N 0.363 0.272 26.907 6.172 1.011 -1.405 H9 9X0 30 9X0 H10 H10 H 0 1 N N N -1.151 1.935 25.868 4.324 2.455 0.549 H10 9X0 31 9X0 H11 H11 H 0 1 N N N -1.426 1.861 27.642 4.464 2.796 -1.192 H11 9X0 32 9X0 H12 H12 H 0 1 N N N -3.514 1.917 26.314 3.749 0.478 -1.704 H12 9X0 33 9X0 H13 H13 H 0 1 N N N -3.039 0.350 25.576 2.525 1.323 -0.728 H13 9X0 34 9X0 H14 H14 H 0 1 N N N -4.990 -0.363 29.590 1.131 0.170 0.400 H14 9X0 35 9X0 H15 H15 H 0 1 N N N -4.806 -0.885 33.207 -1.685 2.863 0.426 H15 9X0 36 9X0 H16 H16 H 0 1 N N N -4.954 -1.929 35.417 -3.849 3.981 0.135 H16 9X0 37 9X0 H17 H17 H 0 1 N N N -5.982 -4.150 35.614 -5.897 2.672 -0.233 H17 9X0 38 9X0 H18 H18 H 0 1 N N N -6.784 -5.319 33.638 -5.802 0.228 -0.324 H18 9X0 39 9X0 H19 H19 H 0 1 N N N -6.837 -4.328 29.067 -2.040 -2.904 -0.419 H19 9X0 40 # # 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 9X0 C17 C18 SING N N 1 9X0 C17 C16 SING N N 2 9X0 C18 C19 SING N N 3 9X0 C19 C20 SING N N 4 9X0 C15 C16 SING N N 5 9X0 C15 N14 SING N N 6 9X0 C16 C21 SING N N 7 9X0 O13 C01 DOUB N N 8 9X0 C21 C20 SING N N 9 9X0 C01 N14 SING N N 10 9X0 C01 C02 SING N N 11 9X0 C02 C03 DOUB N N 12 9X0 C02 O11 SING N N 13 9X0 C03 C04 SING N N 14 9X0 O11 C10 SING N N 15 9X0 C04 O12 DOUB N N 16 9X0 C04 C05 SING N N 17 9X0 C10 C05 DOUB Y N 18 9X0 C10 C09 SING Y N 19 9X0 C05 C06 SING Y N 20 9X0 C09 C08 DOUB Y N 21 9X0 C06 C07 DOUB Y N 22 9X0 C08 C07 SING Y N 23 9X0 C16 H1 SING N N 24 9X0 C15 H2 SING N N 25 9X0 C15 H3 SING N N 26 9X0 C21 H4 SING N N 27 9X0 C21 H5 SING N N 28 9X0 C20 H6 SING N N 29 9X0 C20 H7 SING N N 30 9X0 C19 H8 SING N N 31 9X0 C19 H9 SING N N 32 9X0 C18 H10 SING N N 33 9X0 C18 H11 SING N N 34 9X0 C17 H12 SING N N 35 9X0 C17 H13 SING N N 36 9X0 N14 H14 SING N N 37 9X0 C09 H15 SING N N 38 9X0 C08 H16 SING N N 39 9X0 C07 H17 SING N N 40 9X0 C06 H18 SING N N 41 9X0 C03 H19 SING N N 42 # # 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 9X0 SMILES ACDLabs 12.01 "c13c(cccc1)C(=O)C=C(C(NCC2CCCCC2)=O)O3" 9X0 InChI InChI 1.03 "InChI=1S/C17H19NO3/c19-14-10-16(21-15-9-5-4-8-13(14)15)17(20)18-11-12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2,(H,18,20)" 9X0 InChIKey InChI 1.03 ZNVNVRHEGZKDAE-UHFFFAOYSA-N 9X0 SMILES_CANONICAL CACTVS 3.385 "O=C(NCC1CCCCC1)C2=CC(=O)c3ccccc3O2" 9X0 SMILES CACTVS 3.385 "O=C(NCC1CCCCC1)C2=CC(=O)c3ccccc3O2" 9X0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)C(=O)C=C(O2)C(=O)NCC3CCCCC3" 9X0 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)C(=O)C=C(O2)C(=O)NCC3CCCCC3" # # 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 9X0 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(cyclohexylmethyl)-4-oxo-4H-1-benzopyran-2-carboxamide" 9X0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(cyclohexylmethyl)-4-oxidanylidene-chromene-2-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 9X0 "Create component" 2018-08-22 RCSB 9X0 "Initial release" 2019-03-13 RCSB ##