data_N6J # _chem_comp.id N6J _chem_comp.name "N-{1-[(imidazo[1,2-a]pyridin-2-yl)methyl]-1H-pyrazol-4-yl}-N'-(5-methyl-1,2-oxazol-3-yl)urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H15 N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-03 _chem_comp.pdbx_modified_date 2019-12-13 _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 337.336 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N6J _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 5QQJ _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 N6J N1 N1 N 0 1 N N N -5.317 11.402 32.962 1.931 1.554 -0.701 N1 N6J 1 N6J N3 N2 N 0 1 Y N N -3.656 9.039 35.042 -1.442 1.704 0.425 N3 N6J 2 N6J C4 C1 C 0 1 N N N -4.559 11.769 31.828 2.947 0.749 -0.332 C4 N6J 3 N6J C5 C2 C 0 1 Y N N -4.901 10.517 33.943 0.666 1.414 -0.096 C5 N6J 4 N6J C6 C3 C 0 1 Y N N -5.531 10.174 35.186 0.323 0.482 0.894 C6 N6J 5 N6J C7 C4 C 0 1 N N N -2.377 8.409 35.527 -2.812 2.222 0.461 C7 N6J 6 N6J C8 C5 C 0 1 Y N N -1.941 9.543 36.384 -3.782 1.093 0.229 C8 N6J 7 N6J C10 C6 C 0 1 Y N N -1.600 11.519 39.350 -6.514 -1.066 0.852 C10 N6J 8 N6J C13 C7 C 0 1 Y N N -2.174 13.035 37.012 -5.202 -1.676 -1.498 C13 N6J 9 N6J C15 C8 C 0 1 Y N N -3.721 9.748 33.863 -0.436 2.158 -0.368 C15 N6J 10 N6J N N3 N 0 1 N N N -5.321 12.629 30.933 4.156 0.883 -0.911 N N6J 11 N6J C C9 C 0 1 N N N -2.448 13.787 27.046 6.947 -2.608 1.298 C N6J 12 N6J O O1 O 0 1 N N N -3.368 11.429 31.574 2.772 -0.098 0.523 O N6J 13 N6J C1 C10 C 0 1 Y N N -3.466 13.541 28.026 6.424 -1.482 0.444 C1 N6J 14 N6J C11 C11 C 0 1 Y N N -1.799 12.870 39.401 -6.939 -2.095 0.090 C11 N6J 15 N6J C12 C12 C 0 1 Y N N -2.095 13.617 38.229 -6.277 -2.412 -1.107 C12 N6J 16 N6J C14 C13 C 0 1 Y N N -1.992 11.645 36.931 -4.770 -0.603 -0.692 C14 N6J 17 N6J C2 C14 C 0 1 Y N N -3.453 12.848 29.220 5.168 -0.981 0.447 C2 N6J 18 N6J C3 C15 C 0 1 Y N N -4.798 13.059 29.730 5.208 0.050 -0.529 C3 N6J 19 N6J C9 C16 C 0 1 Y N N -1.641 9.524 37.741 -4.805 0.752 1.043 C9 N6J 20 N6J N2 N4 N 0 1 Y N N -4.771 9.253 35.847 -0.935 0.658 1.207 N2 N6J 21 N6J N4 N5 N 0 1 Y N N -1.703 10.888 38.109 -5.437 -0.319 0.472 N4 N6J 22 N6J N5 N6 N 0 1 Y N N -2.112 10.850 35.886 -3.778 0.266 -0.820 N5 N6J 23 N6J N6 N7 N 0 1 Y N N -5.524 13.803 28.836 6.428 0.061 -0.998 N6 N6J 24 N6J O1 O2 O 0 1 Y N N -4.708 14.108 27.790 7.116 -0.778 -0.464 O1 N6J 25 N6J H1 H1 H 0 1 N N N -6.223 11.812 33.064 2.071 2.231 -1.381 H1 N6J 26 N6J H2 H2 H 0 1 N N N -6.464 10.583 35.544 0.985 -0.255 1.325 H2 N6J 27 N6J H3 H3 H 0 1 N N N -2.552 7.488 36.102 -3.004 2.672 1.435 H3 N6J 28 N6J H4 H4 H 0 1 N N N -1.671 8.202 34.709 -2.936 2.975 -0.318 H4 N6J 29 N6J H5 H5 H 0 1 N N N -1.370 10.956 40.243 -7.030 -0.831 1.771 H5 N6J 30 N6J H6 H6 H 0 1 N N N -2.371 13.622 36.127 -4.685 -1.911 -2.416 H6 N6J 31 N6J H7 H7 H 0 1 N N N -3.015 9.721 33.046 -0.502 2.963 -1.084 H7 N6J 32 N6J H8 H8 H 0 1 N N N -6.243 12.914 31.196 4.296 1.558 -1.593 H8 N6J 33 N6J H9 H9 H 0 1 N N N -2.858 14.415 26.241 6.801 -3.556 0.779 H9 N6J 34 N6J H10 H10 H 0 1 N N N -1.601 14.305 27.519 8.010 -2.458 1.487 H10 N6J 35 N6J H11 H11 H 0 1 N N N -2.104 12.830 26.626 6.408 -2.626 2.245 H11 N6J 36 N6J H12 H12 H 0 1 N N N -1.730 13.380 40.351 -7.793 -2.678 0.403 H12 N6J 37 N6J H13 H13 H 0 1 N N N -2.262 14.681 38.313 -6.620 -3.237 -1.714 H13 N6J 38 N6J H14 H14 H 0 1 N N N -2.644 12.288 29.665 4.330 -1.292 1.052 H14 N6J 39 N6J H15 H15 H 0 1 N N N -1.415 8.672 38.365 -5.073 1.235 1.971 H15 N6J 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 N6J C C1 SING N N 1 N6J O1 C1 SING Y N 2 N6J O1 N6 SING Y N 3 N6J C1 C2 DOUB Y N 4 N6J N6 C3 DOUB Y N 5 N6J C2 C3 SING Y N 6 N6J C3 N SING N N 7 N6J N C4 SING N N 8 N6J O C4 DOUB N N 9 N6J C4 N1 SING N N 10 N6J N1 C5 SING N N 11 N6J C15 C5 DOUB Y N 12 N6J C15 N3 SING Y N 13 N6J C5 C6 SING Y N 14 N6J N3 C7 SING N N 15 N6J N3 N2 SING Y N 16 N6J C6 N2 DOUB Y N 17 N6J C7 C8 SING N N 18 N6J N5 C8 SING Y N 19 N6J N5 C14 DOUB Y N 20 N6J C8 C9 DOUB Y N 21 N6J C14 C13 SING Y N 22 N6J C14 N4 SING Y N 23 N6J C13 C12 DOUB Y N 24 N6J C9 N4 SING Y N 25 N6J N4 C10 SING Y N 26 N6J C12 C11 SING Y N 27 N6J C10 C11 DOUB Y N 28 N6J N1 H1 SING N N 29 N6J C6 H2 SING N N 30 N6J C7 H3 SING N N 31 N6J C7 H4 SING N N 32 N6J C10 H5 SING N N 33 N6J C13 H6 SING N N 34 N6J C15 H7 SING N N 35 N6J N H8 SING N N 36 N6J C H9 SING N N 37 N6J C H10 SING N N 38 N6J C H11 SING N N 39 N6J C11 H12 SING N N 40 N6J C12 H13 SING N N 41 N6J C2 H14 SING N N 42 N6J C9 H15 SING N N 43 # # 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 N6J SMILES ACDLabs 12.01 "N(c3cnn(Cc2cn1ccccc1n2)c3)C(Nc4cc(C)on4)=O" N6J InChI InChI 1.03 "InChI=1S/C16H15N7O2/c1-11-6-14(21-25-11)20-16(24)19-12-7-17-23(9-12)10-13-8-22-5-3-2-4-15(22)18-13/h2-9H,10H2,1H3,(H2,19,20,21,24)" N6J InChIKey InChI 1.03 BKMWCTDITJZRHD-UHFFFAOYSA-N N6J SMILES_CANONICAL CACTVS 3.385 "Cc1onc(NC(=O)Nc2cnn(Cc3cn4ccccc4n3)c2)c1" N6J SMILES CACTVS 3.385 "Cc1onc(NC(=O)Nc2cnn(Cc3cn4ccccc4n3)c2)c1" N6J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(no1)NC(=O)Nc2cnn(c2)Cc3cn4ccccc4n3" N6J SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(no1)NC(=O)Nc2cnn(c2)Cc3cn4ccccc4n3" # # 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 N6J "SYSTEMATIC NAME" ACDLabs 12.01 "N-{1-[(imidazo[1,2-a]pyridin-2-yl)methyl]-1H-pyrazol-4-yl}-N'-(5-methyl-1,2-oxazol-3-yl)urea" N6J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[1-(imidazo[1,2-a]pyridin-2-ylmethyl)pyrazol-4-yl]-3-(5-methyl-1,2-oxazol-3-yl)urea" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N6J "Create component" 2019-05-03 RCSB N6J "Initial release" 2019-12-18 RCSB ##