data_6QH # _chem_comp.id 6QH _chem_comp.name "5-(3-chloranyl-4-methoxy-phenyl)-~{N}-[3-(1,2,4-triazol-1-yl)propyl]-1,3-oxazole-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H16 Cl N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-24 _chem_comp.pdbx_modified_date 2016-09-16 _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 361.783 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6QH _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 5K5N _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 6QH C4 C1 C 0 1 Y N N 19.892 18.891 4.575 -4.421 -1.385 -0.354 C4 6QH 1 6QH C6 C2 C 0 1 Y N N 21.317 20.274 3.227 -3.763 0.745 0.534 C6 6QH 2 6QH C20 C3 C 0 1 N N N 26.616 22.712 9.870 4.955 -1.362 0.244 C20 6QH 3 6QH C8 C4 C 0 1 Y N N 24.447 22.401 2.410 -0.924 3.926 -0.386 C8 6QH 4 6QH C18 C5 C 0 1 N N N 26.538 21.871 7.504 2.622 -0.479 0.116 C18 6QH 5 6QH O17 O1 O 0 1 N N N 24.582 20.519 6.444 -0.075 -0.447 0.088 O17 6QH 6 6QH C19 C6 C 0 1 N N N 25.819 22.713 8.560 4.104 -0.101 0.083 C19 6QH 7 6QH C2 C7 C 0 1 Y N N 22.082 19.598 5.341 -2.463 -0.302 -1.216 C2 6QH 8 6QH C3 C8 C 0 1 Y N N 20.890 18.907 5.530 -3.337 -1.367 -1.222 C3 6QH 9 6QH C23 C9 C 0 1 Y N N 25.751 19.751 11.429 8.290 -0.187 -0.431 C23 6QH 10 6QH C25 C10 C 0 1 Y N N 27.541 20.492 10.498 7.300 -1.288 1.144 C25 6QH 11 6QH C1 C11 C 0 1 Y N N 22.313 20.296 4.172 -2.668 0.763 -0.335 C1 6QH 12 6QH C5 C12 C 0 1 Y N N 20.142 19.584 3.432 -4.632 -0.325 0.522 C5 6QH 13 6QH C11 C13 C 0 1 Y N N 23.462 21.108 3.817 -1.736 1.905 -0.325 C11 6QH 14 6QH C10 C14 C 0 1 Y N N 24.630 21.614 4.354 -0.356 1.849 -0.196 C10 6QH 15 6QH C15 C15 C 0 1 N N N 25.074 21.363 5.721 0.462 0.638 -0.040 C15 6QH 16 6QH C14 C16 C 0 1 N N N 18.591 17.431 5.816 -5.007 -3.489 -1.291 C14 6QH 17 6QH N24 N1 N 0 1 Y N N 27.056 19.418 11.105 8.444 -0.793 0.746 N24 6QH 18 6QH N22 N2 N 0 1 Y N N 25.364 20.982 11.051 7.039 -0.285 -0.797 N22 6QH 19 6QH N9 N3 N 0 1 Y N N 25.260 22.445 3.445 0.093 3.132 -0.240 N9 6QH 20 6QH N21 N4 N 0 1 Y N N 26.525 21.412 10.473 6.375 -1.000 0.213 N21 6QH 21 6QH N16 N5 N 0 1 N N N 26.014 22.203 6.175 1.806 0.728 -0.039 N16 6QH 22 6QH O7 O2 O 0 1 Y N N 23.351 21.596 2.574 -2.056 3.209 -0.442 O7 6QH 23 6QH O13 O3 O 0 1 N N N 18.645 18.247 4.648 -5.280 -2.437 -0.363 O13 6QH 24 6QH CL1 CL1 CL 0 0 N N N 18.943 19.640 2.209 -5.993 -0.350 1.600 CL1 6QH 25 6QH H1 H1 H 0 1 N N N 21.458 20.811 2.300 -3.928 1.567 1.214 H1 6QH 26 6QH H2 H2 H 0 1 N N N 27.670 22.948 9.661 4.723 -1.838 1.197 H2 6QH 27 6QH H3 H3 H 0 1 N N N 26.200 23.466 10.555 4.739 -2.054 -0.570 H3 6QH 28 6QH H4 H4 H 0 1 N N N 24.630 22.957 1.502 -0.867 5.003 -0.449 H4 6QH 29 6QH H5 H5 H 0 1 N N N 26.369 20.804 7.709 2.405 -1.171 -0.698 H5 6QH 30 6QH H6 H6 H 0 1 N N N 27.617 22.084 7.537 2.389 -0.955 1.068 H6 6QH 31 6QH H7 H7 H 0 1 N N N 25.720 23.746 8.196 4.321 0.590 0.896 H7 6QH 32 6QH H8 H8 H 0 1 N N N 24.820 22.291 8.742 4.337 0.374 -0.870 H8 6QH 33 6QH H9 H9 H 0 1 N N N 22.834 19.589 6.116 -1.620 -0.290 -1.891 H9 6QH 34 6QH H10 H10 H 0 1 N N N 20.740 18.366 6.452 -3.179 -2.190 -1.903 H10 6QH 35 6QH H11 H11 H 0 1 N N N 25.092 19.071 11.948 9.070 0.307 -0.990 H11 6QH 36 6QH H12 H12 H 0 1 N N N 28.538 20.617 10.102 7.129 -1.831 2.062 H12 6QH 37 6QH H13 H13 H 0 1 N N N 17.613 16.929 5.869 -5.766 -4.264 -1.196 H13 6QH 38 6QH H14 H14 H 0 1 N N N 19.389 16.675 5.772 -5.020 -3.090 -2.306 H14 6QH 39 6QH H15 H15 H 0 1 N N N 18.729 18.059 6.709 -4.025 -3.914 -1.081 H15 6QH 40 6QH H16 H16 H 0 1 N N N 26.332 22.992 5.650 2.234 1.593 -0.141 H16 6QH 41 # 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 6QH CL1 C5 SING N N 1 6QH C8 O7 SING Y N 2 6QH C8 N9 DOUB Y N 3 6QH O7 C11 SING Y N 4 6QH C6 C5 DOUB Y N 5 6QH C6 C1 SING Y N 6 6QH C5 C4 SING Y N 7 6QH N9 C10 SING Y N 8 6QH C11 C1 SING N N 9 6QH C11 C10 DOUB Y N 10 6QH C1 C2 DOUB Y N 11 6QH C10 C15 SING N N 12 6QH C4 O13 SING N N 13 6QH C4 C3 DOUB Y N 14 6QH O13 C14 SING N N 15 6QH C2 C3 SING Y N 16 6QH C15 N16 SING N N 17 6QH C15 O17 DOUB N N 18 6QH N16 C18 SING N N 19 6QH C18 C19 SING N N 20 6QH C19 C20 SING N N 21 6QH C20 N21 SING N N 22 6QH N21 C25 SING Y N 23 6QH N21 N22 SING Y N 24 6QH C25 N24 DOUB Y N 25 6QH N22 C23 DOUB Y N 26 6QH N24 C23 SING Y N 27 6QH C6 H1 SING N N 28 6QH C20 H2 SING N N 29 6QH C20 H3 SING N N 30 6QH C8 H4 SING N N 31 6QH C18 H5 SING N N 32 6QH C18 H6 SING N N 33 6QH C19 H7 SING N N 34 6QH C19 H8 SING N N 35 6QH C2 H9 SING N N 36 6QH C3 H10 SING N N 37 6QH C23 H11 SING N N 38 6QH C25 H12 SING N N 39 6QH C14 H13 SING N N 40 6QH C14 H14 SING N N 41 6QH C14 H15 SING N N 42 6QH N16 H16 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 6QH InChI InChI 1.03 "InChI=1S/C16H16ClN5O3/c1-24-13-4-3-11(7-12(13)17)15-14(20-10-25-15)16(23)19-5-2-6-22-9-18-8-21-22/h3-4,7-10H,2,5-6H2,1H3,(H,19,23)" 6QH InChIKey InChI 1.03 RQFYFNAGNBUGFC-UHFFFAOYSA-N 6QH SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1Cl)c2ocnc2C(=O)NCCCn3cncn3" 6QH SMILES CACTVS 3.385 "COc1ccc(cc1Cl)c2ocnc2C(=O)NCCCn3cncn3" 6QH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "COc1ccc(cc1Cl)c2c(nco2)C(=O)NCCCn3cncn3" 6QH SMILES "OpenEye OEToolkits" 2.0.5 "COc1ccc(cc1Cl)c2c(nco2)C(=O)NCCCn3cncn3" # 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 6QH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "5-(3-chloranyl-4-methoxy-phenyl)-~{N}-[3-(1,2,4-triazol-1-yl)propyl]-1,3-oxazole-4-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 6QH "Create component" 2016-05-24 RCSB 6QH "Other modification" 2016-06-02 RCSB 6QH "Initial release" 2016-09-21 RCSB #