data_KRM # _chem_comp.id KRM _chem_comp.name "4-[5-(4-PHENOXYPHENYL)-1H-PYRAZOL-3-YL]MORPHOLINE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H19 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-10-05 _chem_comp.pdbx_modified_date 2011-06-24 _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 321.373 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KRM _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 2XTB _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 KRM C24 C24 C 0 1 N N N 13.250 -26.033 4.780 -5.682 -0.476 0.318 C24 KRM 1 KRM C23 C23 C 0 1 N N N 11.867 -26.610 4.505 -6.970 0.227 -0.118 C23 KRM 2 KRM O22 O22 O 0 1 N N N 11.919 -27.393 3.313 -6.874 1.620 0.189 O22 KRM 3 KRM C21 C21 C 0 1 N N N 12.704 -28.571 3.500 -5.767 2.273 -0.439 C21 KRM 4 KRM C20 C20 C 0 1 N N N 14.166 -28.200 3.753 -4.467 1.590 -0.007 C20 KRM 5 KRM N19 N19 N 0 1 N N N 14.232 -27.123 4.752 -4.534 0.161 -0.344 N19 KRM 6 KRM C16 C16 C 0 1 Y N N 15.262 -27.081 5.669 -3.340 -0.489 -0.013 C16 KRM 7 KRM C15 C15 C 0 1 Y N N 16.452 -27.786 5.566 -2.063 -0.139 -0.470 C15 KRM 8 KRM N17 N17 N 0 1 Y N N 15.197 -26.305 6.748 -3.226 -1.527 0.784 N17 KRM 9 KRM N18 N18 N 0 1 Y N N 16.415 -26.522 7.409 -1.873 -1.882 0.860 N18 KRM 10 KRM C14 C14 C 0 1 Y N N 17.169 -27.407 6.704 -1.169 -1.014 0.079 C14 KRM 11 KRM C11 C11 C 0 1 Y N N 18.532 -27.861 7.122 0.296 -1.016 -0.131 C11 KRM 12 KRM C10 C10 C 0 1 Y N N 19.306 -28.695 6.310 1.091 -1.975 0.497 C10 KRM 13 KRM C9 C9 C 0 1 Y N N 20.577 -29.100 6.730 2.455 -1.975 0.298 C9 KRM 14 KRM C12 C12 C 0 1 Y N N 19.042 -27.435 8.351 0.884 -0.064 -0.964 C12 KRM 15 KRM C13 C13 C 0 1 Y N N 20.310 -27.839 8.770 2.249 -0.070 -1.158 C13 KRM 16 KRM C8 C8 C 0 1 Y N N 21.084 -28.676 7.965 3.038 -1.022 -0.526 C8 KRM 17 KRM O7 O7 O 0 1 N N N 22.334 -29.050 8.412 4.383 -1.024 -0.720 O7 KRM 18 KRM C6 C6 C 0 1 Y N N 22.995 -30.193 8.012 5.101 0.015 -0.219 C6 KRM 19 KRM C1 C1 C 0 1 Y N N 24.047 -30.106 7.094 4.482 0.970 0.573 C1 KRM 20 KRM C5 C5 C 0 1 Y N N 22.635 -31.441 8.529 6.457 0.119 -0.495 C5 KRM 21 KRM C4 C4 C 0 1 Y N N 23.316 -32.593 8.120 7.185 1.176 0.015 C4 KRM 22 KRM C3 C3 C 0 1 Y N N 24.361 -32.503 7.198 6.564 2.130 0.800 C3 KRM 23 KRM C2 C2 C 0 1 Y N N 24.728 -31.257 6.684 5.214 2.026 1.081 C2 KRM 24 KRM H241 H241 H 0 0 N N N 13.501 -25.288 4.010 -5.570 -0.395 1.399 H241 KRM 25 KRM H242 H242 H 0 0 N N N 13.262 -25.546 5.766 -5.727 -1.528 0.035 H242 KRM 26 KRM H231 H231 H 0 0 N N N 11.556 -27.243 5.349 -7.110 0.099 -1.191 H231 KRM 27 KRM H232 H232 H 0 0 N N N 11.141 -25.793 4.381 -7.818 -0.205 0.414 H232 KRM 28 KRM H211 H211 H 0 0 N N N 12.318 -29.129 4.365 -5.872 2.205 -1.522 H211 KRM 29 KRM H212 H212 H 0 0 N N N 12.643 -29.190 2.593 -5.745 3.321 -0.140 H212 KRM 30 KRM H201 H201 H 0 0 N N N 14.709 -29.081 4.127 -3.625 2.048 -0.528 H201 KRM 31 KRM H202 H202 H 0 0 N N N 14.626 -27.858 2.814 -4.336 1.705 1.069 H202 KRM 32 KRM H15 H15 H 0 1 N N N 16.754 -28.470 4.787 -1.827 0.676 -1.137 H15 KRM 33 KRM H18 H18 H 0 1 N N N 16.688 -26.091 8.269 -1.503 -2.613 1.378 H18 KRM 34 KRM H10 H10 H 0 1 N N N 18.922 -29.027 5.357 0.639 -2.717 1.140 H10 KRM 35 KRM H12 H12 H 0 1 N N N 18.450 -26.788 8.982 0.271 0.677 -1.456 H12 KRM 36 KRM H9 H9 H 0 1 N N N 21.171 -29.744 6.098 3.071 -2.717 0.785 H9 KRM 37 KRM H13 H13 H 0 1 N N N 20.694 -27.502 9.722 2.705 0.667 -1.803 H13 KRM 38 KRM H1 H1 H 0 1 N N N 24.335 -29.143 6.699 3.427 0.889 0.793 H1 KRM 39 KRM H5 H5 H 0 1 N N N 21.830 -31.516 9.245 6.943 -0.627 -1.107 H5 KRM 40 KRM H2 H2 H 0 1 N N N 25.536 -31.182 5.971 4.732 2.770 1.697 H2 KRM 41 KRM H4 H4 H 0 1 N N N 23.032 -33.556 8.519 8.241 1.257 -0.199 H4 KRM 42 KRM H3 H3 H 0 1 N N N 24.884 -33.394 6.883 7.135 2.955 1.199 H3 KRM 43 # 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 KRM C24 C23 SING N N 1 KRM C24 N19 SING N N 2 KRM C23 O22 SING N N 3 KRM O22 C21 SING N N 4 KRM C21 C20 SING N N 5 KRM C20 N19 SING N N 6 KRM N19 C16 SING N N 7 KRM C16 C15 SING Y N 8 KRM C16 N17 DOUB Y N 9 KRM C15 C14 DOUB Y N 10 KRM N17 N18 SING Y N 11 KRM N18 C14 SING Y N 12 KRM C14 C11 SING Y N 13 KRM C11 C10 SING Y N 14 KRM C11 C12 DOUB Y N 15 KRM C10 C9 DOUB Y N 16 KRM C9 C8 SING Y N 17 KRM C12 C13 SING Y N 18 KRM C13 C8 DOUB Y N 19 KRM C8 O7 SING N N 20 KRM O7 C6 SING N N 21 KRM C6 C1 SING Y N 22 KRM C6 C5 DOUB Y N 23 KRM C1 C2 DOUB Y N 24 KRM C5 C4 SING Y N 25 KRM C4 C3 DOUB Y N 26 KRM C3 C2 SING Y N 27 KRM C24 H241 SING N N 28 KRM C24 H242 SING N N 29 KRM C23 H231 SING N N 30 KRM C23 H232 SING N N 31 KRM C21 H211 SING N N 32 KRM C21 H212 SING N N 33 KRM C20 H201 SING N N 34 KRM C20 H202 SING N N 35 KRM C15 H15 SING N N 36 KRM N18 H18 SING N N 37 KRM C10 H10 SING N N 38 KRM C12 H12 SING N N 39 KRM C9 H9 SING N N 40 KRM C13 H13 SING N N 41 KRM C1 H1 SING N N 42 KRM C5 H5 SING N N 43 KRM C2 H2 SING N N 44 KRM C4 H4 SING N N 45 KRM C3 H3 SING N N 46 # 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 KRM SMILES ACDLabs 10.04 "n3nc(c2ccc(Oc1ccccc1)cc2)cc3N4CCOCC4" KRM SMILES_CANONICAL CACTVS 3.352 "C1CN(CCO1)c2cc([nH]n2)c3ccc(Oc4ccccc4)cc3" KRM SMILES CACTVS 3.352 "C1CN(CCO1)c2cc([nH]n2)c3ccc(Oc4ccccc4)cc3" KRM SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)Oc2ccc(cc2)c3cc(n[nH]3)N4CCOCC4" KRM SMILES "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)Oc2ccc(cc2)c3cc(n[nH]3)N4CCOCC4" KRM InChI InChI 1.03 "InChI=1S/C19H19N3O2/c1-2-4-16(5-3-1)24-17-8-6-15(7-9-17)18-14-19(21-20-18)22-10-12-23-13-11-22/h1-9,14H,10-13H2,(H,20,21)" KRM InChIKey InChI 1.03 WQWBZRVAFAMASC-UHFFFAOYSA-N # 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 KRM "SYSTEMATIC NAME" ACDLabs 10.04 "4-[5-(4-phenoxyphenyl)-1H-pyrazol-3-yl]morpholine" KRM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "4-[5-(4-phenoxyphenyl)-1H-pyrazol-3-yl]morpholine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KRM "Create component" 2010-10-05 EBI KRM "Modify aromatic_flag" 2011-06-04 RCSB KRM "Modify descriptor" 2011-06-04 RCSB #