data_7KX # _chem_comp.id 7KX _chem_comp.name "N-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H14 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-07 _chem_comp.pdbx_modified_date 2017-02-17 _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 266.298 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7KX _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 5TTV _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 7KX N3 N1 N 0 1 Y N N 3.170 14.033 -3.123 3.438 -2.008 0.608 N3 7KX 1 7KX C4 C1 C 0 1 Y N N -0.975 18.428 -5.293 -2.098 1.182 0.399 C4 7KX 2 7KX N2 N2 N 0 1 Y N N 1.769 12.088 -3.516 4.669 -0.430 -0.868 N2 7KX 3 7KX C7 C2 C 0 1 Y N N -1.530 16.051 -3.970 0.518 2.112 0.388 C7 7KX 4 7KX C6 C3 C 0 1 Y N N -2.567 16.865 -4.392 -0.534 3.005 0.342 C6 7KX 5 7KX C9 C4 C 0 1 Y N N 0.064 17.588 -4.901 -1.048 0.277 0.446 C9 7KX 6 7KX C13 C5 C 0 1 Y N N 0.480 11.872 -3.930 4.331 0.777 -1.419 C13 7KX 7 7KX C8 C6 C 0 1 Y N N -0.203 16.395 -4.224 0.266 0.741 0.441 C8 7KX 8 7KX C1 C7 C 0 1 N N N 0.729 21.737 -7.296 -5.262 -2.194 -1.057 C1 7KX 9 7KX C2 C8 C 0 1 N N N -0.782 21.684 -7.192 -5.177 -0.869 -0.297 C2 7KX 10 7KX C3 C9 C 0 1 N N N -1.282 20.290 -6.900 -3.738 -0.427 -0.219 C3 7KX 11 7KX O1 O1 O 0 1 N N N -2.149 19.752 -7.594 -2.867 -1.105 -0.721 O1 7KX 12 7KX N1 N3 N 0 1 N N N -0.694 19.702 -5.833 -3.419 0.722 0.410 N1 7KX 13 7KX C5 C10 C 0 1 Y N N -2.295 18.053 -5.053 -1.837 2.546 0.348 C5 7KX 14 7KX C10 C11 C 0 1 Y N N 0.907 15.498 -3.806 1.392 -0.220 0.491 C10 7KX 15 7KX C11 C12 C 0 1 Y N N 0.818 14.082 -3.852 2.588 0.036 -0.199 C11 7KX 16 7KX C12 C13 C 0 1 Y N N -0.143 13.053 -4.153 3.083 1.114 -1.051 C12 7KX 17 7KX C14 C14 C 0 1 Y N N 2.020 13.431 -3.473 3.631 -0.911 -0.118 C14 7KX 18 7KX C15 C15 C 0 1 Y N N 3.078 15.364 -3.108 2.299 -2.206 1.238 C15 7KX 19 7KX N4 N4 N 0 1 Y N N 2.031 16.127 -3.423 1.298 -1.349 1.191 N4 7KX 20 7KX H1 H1 H 0 1 N N N 2.426 11.372 -3.281 5.521 -0.879 -0.992 H1 7KX 21 7KX H2 H2 H 0 1 N N N -1.752 15.138 -3.437 1.535 2.475 0.384 H2 7KX 22 7KX H3 H3 H 0 1 N N N -3.590 16.574 -4.206 -0.337 4.066 0.301 H3 7KX 23 7KX H4 H4 H 0 1 N N N 1.085 17.861 -5.122 -1.249 -0.783 0.487 H4 7KX 24 7KX H5 H5 H 0 1 N N N 0.027 10.900 -4.060 4.971 1.371 -2.054 H5 7KX 25 7KX H6 H6 H 0 1 N N N 1.046 22.768 -7.509 -4.677 -2.951 -0.534 H6 7KX 26 7KX H7 H7 H 0 1 N N N 1.174 21.405 -6.346 -6.303 -2.514 -1.113 H7 7KX 27 7KX H8 H8 H 0 1 N N N 1.064 21.075 -8.108 -4.868 -2.061 -2.064 H8 7KX 28 7KX H9 H9 H 0 1 N N N -1.106 22.354 -6.382 -5.762 -0.112 -0.819 H9 7KX 29 7KX H10 H10 H 0 1 N N N -1.215 22.024 -8.144 -5.571 -1.002 0.711 H10 7KX 30 7KX H11 H11 H 0 1 N N N 0.021 20.230 -5.375 -4.106 1.230 0.870 H11 7KX 31 7KX H12 H12 H 0 1 N N N -3.105 18.687 -5.381 -2.656 3.249 0.311 H12 7KX 32 7KX H13 H13 H 0 1 N N N -1.159 13.195 -4.490 2.549 2.010 -1.331 H13 7KX 33 7KX H14 H14 H 0 1 N N N 3.968 15.893 -2.800 2.179 -3.109 1.818 H14 7KX 34 # 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 7KX O1 C3 DOUB N N 1 7KX C1 C2 SING N N 2 7KX C2 C3 SING N N 3 7KX C3 N1 SING N N 4 7KX N1 C4 SING N N 5 7KX C4 C5 DOUB Y N 6 7KX C4 C9 SING Y N 7 7KX C5 C6 SING Y N 8 7KX C9 C8 DOUB Y N 9 7KX C6 C7 DOUB Y N 10 7KX C8 C7 SING Y N 11 7KX C8 C10 SING N N 12 7KX C12 C13 DOUB Y N 13 7KX C12 C11 SING Y N 14 7KX C13 N2 SING Y N 15 7KX C11 C10 DOUB Y N 16 7KX C11 C14 SING Y N 17 7KX C10 N4 SING Y N 18 7KX N2 C14 SING Y N 19 7KX C14 N3 DOUB Y N 20 7KX N4 C15 DOUB Y N 21 7KX N3 C15 SING Y N 22 7KX N2 H1 SING N N 23 7KX C7 H2 SING N N 24 7KX C6 H3 SING N N 25 7KX C9 H4 SING N N 26 7KX C13 H5 SING N N 27 7KX C1 H6 SING N N 28 7KX C1 H7 SING N N 29 7KX C1 H8 SING N N 30 7KX C2 H9 SING N N 31 7KX C2 H10 SING N N 32 7KX N1 H11 SING N N 33 7KX C5 H12 SING N N 34 7KX C12 H13 SING N N 35 7KX C15 H14 SING N N 36 # 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 7KX SMILES ACDLabs 12.01 "n2cnc(c1cccc(c1)NC(CC)=O)c3c2ncc3" 7KX InChI InChI 1.03 "InChI=1S/C15H14N4O/c1-2-13(20)19-11-5-3-4-10(8-11)14-12-6-7-16-15(12)18-9-17-14/h3-9H,2H2,1H3,(H,19,20)(H,16,17,18)" 7KX InChIKey InChI 1.03 KBXLCIHWXYBYSJ-UHFFFAOYSA-N 7KX SMILES_CANONICAL CACTVS 3.385 "CCC(=O)Nc1cccc(c1)c2ncnc3[nH]ccc23" 7KX SMILES CACTVS 3.385 "CCC(=O)Nc1cccc(c1)c2ncnc3[nH]ccc23" 7KX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(=O)Nc1cccc(c1)c2c3cc[nH]c3ncn2" 7KX SMILES "OpenEye OEToolkits" 2.0.6 "CCC(=O)Nc1cccc(c1)c2c3cc[nH]c3ncn2" # 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 7KX "SYSTEMATIC NAME" ACDLabs 12.01 "N-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propanamide" 7KX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7KX "Create component" 2016-11-07 RCSB 7KX "Initial release" 2017-02-22 RCSB #