data_JVB # _chem_comp.id JVB _chem_comp.name "2-(2-methylphenoxy)-~{N}-pyridin-3-yl-ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H14 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-02 _chem_comp.pdbx_modified_date 2019-05-03 _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 242.273 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JVB _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 6R8P _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 JVB C10 C1 C 0 1 N N N 4.213 -4.584 6.782 -0.821 0.165 0.109 C10 JVB 1 JVB N12 N1 N 0 1 N N N 4.143 -5.466 7.988 -1.885 0.983 0.240 N12 JVB 2 JVB C13 C2 C 0 1 Y N N 5.316 -5.695 8.979 -3.181 0.470 0.113 C13 JVB 3 JVB C15 C3 C 0 1 Y N N 6.118 -6.403 11.141 -4.777 -1.276 0.416 C15 JVB 4 JVB C01 C4 C 0 1 N N N 0.908 -7.850 6.801 3.415 -2.401 -0.312 C01 JVB 5 JVB C02 C5 C 0 1 Y N N 0.310 -6.766 5.847 3.813 -0.956 -0.150 C02 JVB 6 JVB C03 C6 C 0 1 Y N N -0.838 -7.053 5.108 5.148 -0.603 -0.144 C03 JVB 7 JVB C04 C7 C 0 1 Y N N -1.357 -6.096 4.257 5.514 0.722 0.005 C04 JVB 8 JVB C05 C8 C 0 1 Y N N -0.739 -4.855 4.132 4.544 1.697 0.148 C05 JVB 9 JVB C06 C9 C 0 1 Y N N 0.408 -4.556 4.870 3.207 1.349 0.142 C06 JVB 10 JVB C07 C10 C 0 1 Y N N 0.923 -5.537 5.725 2.838 0.021 -0.012 C07 JVB 11 JVB C09 C11 C 0 1 N N N 2.995 -4.444 5.889 0.574 0.734 0.140 C09 JVB 12 JVB C14 C12 C 0 1 Y N N 5.057 -6.198 10.252 -3.480 -0.814 0.563 C14 JVB 13 JVB C16 C13 C 0 1 Y N N 7.433 -6.095 10.718 -5.725 -0.455 -0.167 C16 JVB 14 JVB C18 C14 C 0 1 Y N N 6.651 -5.423 8.639 -4.188 1.236 -0.457 C18 JVB 15 JVB N17 N2 N 0 1 Y N N 7.641 -5.627 9.511 -5.411 0.757 -0.577 N17 JVB 16 JVB O08 O1 O 0 1 N N N 2.036 -5.285 6.468 1.523 -0.323 -0.018 O08 JVB 17 JVB O11 O2 O 0 1 N N N 5.154 -4.000 6.518 -0.987 -1.028 -0.030 O11 JVB 18 JVB H1 H1 H 0 1 N N N 3.282 -5.941 8.168 -1.752 1.926 0.423 H1 JVB 19 JVB H2 H2 H 0 1 N N N 5.937 -6.790 12.133 -5.045 -2.267 0.753 H2 JVB 20 JVB H3 H3 H 0 1 N N N 1.632 -8.466 6.248 3.347 -2.871 0.669 H3 JVB 21 JVB H4 H4 H 0 1 N N N 1.414 -7.357 7.644 2.447 -2.457 -0.810 H4 JVB 22 JVB H5 H5 H 0 1 N N N 0.098 -8.489 7.183 4.164 -2.918 -0.911 H5 JVB 23 JVB H6 H6 H 0 1 N N N -1.318 -8.016 5.200 5.907 -1.363 -0.255 H6 JVB 24 JVB H7 H7 H 0 1 N N N -2.247 -6.312 3.685 6.558 0.996 0.010 H7 JVB 25 JVB H8 H8 H 0 1 N N N -1.150 -4.117 3.459 4.832 2.732 0.263 H8 JVB 26 JVB H9 H9 H 0 1 N N N 0.886 -3.591 4.783 2.450 2.112 0.254 H9 JVB 27 JVB H10 H10 H 0 1 N N N 3.226 -4.767 4.863 0.692 1.452 -0.671 H10 JVB 28 JVB H11 H11 H 0 1 N N N 2.641 -3.403 5.875 0.742 1.233 1.094 H11 JVB 29 JVB H12 H12 H 0 1 N N N 4.045 -6.428 10.551 -2.719 -1.433 1.015 H12 JVB 30 JVB H13 H13 H 0 1 N N N 8.265 -6.245 11.390 -6.738 -0.811 -0.283 H13 JVB 31 JVB H14 H14 H 0 1 N N N 6.881 -5.042 7.655 -3.969 2.235 -0.805 H14 JVB 32 # # 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 JVB C05 C04 DOUB Y N 1 JVB C05 C06 SING Y N 2 JVB C04 C03 SING Y N 3 JVB C06 C07 DOUB Y N 4 JVB C03 C02 DOUB Y N 5 JVB C07 C02 SING Y N 6 JVB C07 O08 SING N N 7 JVB C02 C01 SING N N 8 JVB C09 O08 SING N N 9 JVB C09 C10 SING N N 10 JVB O11 C10 DOUB N N 11 JVB C10 N12 SING N N 12 JVB N12 C13 SING N N 13 JVB C18 C13 DOUB Y N 14 JVB C18 N17 SING Y N 15 JVB C13 C14 SING Y N 16 JVB N17 C16 DOUB Y N 17 JVB C14 C15 DOUB Y N 18 JVB C16 C15 SING Y N 19 JVB N12 H1 SING N N 20 JVB C15 H2 SING N N 21 JVB C01 H3 SING N N 22 JVB C01 H4 SING N N 23 JVB C01 H5 SING N N 24 JVB C03 H6 SING N N 25 JVB C04 H7 SING N N 26 JVB C05 H8 SING N N 27 JVB C06 H9 SING N N 28 JVB C09 H10 SING N N 29 JVB C09 H11 SING N N 30 JVB C14 H12 SING N N 31 JVB C16 H13 SING N N 32 JVB C18 H14 SING N N 33 # # 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 JVB InChI InChI 1.03 "InChI=1S/C14H14N2O2/c1-11-5-2-3-7-13(11)18-10-14(17)16-12-6-4-8-15-9-12/h2-9H,10H2,1H3,(H,16,17)" JVB InChIKey InChI 1.03 MUOTYWWZYLNCGX-UHFFFAOYSA-N JVB SMILES_CANONICAL CACTVS 3.385 "Cc1ccccc1OCC(=O)Nc2cccnc2" JVB SMILES CACTVS 3.385 "Cc1ccccc1OCC(=O)Nc2cccnc2" JVB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccccc1OCC(=O)Nc2cccnc2" JVB SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccccc1OCC(=O)Nc2cccnc2" # _pdbx_chem_comp_identifier.comp_id JVB _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 "2-(2-methylphenoxy)-~{N}-pyridin-3-yl-ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JVB "Create component" 2019-04-02 RCSB JVB "Initial release" 2019-05-08 RCSB ##