data_OU4 # _chem_comp.id OU4 _chem_comp.name "7-{3-(aminomethyl)-4-[(1,3-oxazol-4-yl)methoxy]phenyl}-4-methylquinolin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H20 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-03 _chem_comp.pdbx_modified_date 2020-04-24 _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 360.409 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OU4 _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 6PN8 _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 OU4 C02 C1 C 0 1 Y N N 14.411 0.490 23.455 -6.073 -1.760 -0.122 C02 OU4 1 OU4 C03 C2 C 0 1 Y N N 14.719 1.262 22.331 -6.755 -0.539 -0.035 C03 OU4 2 OU4 C04 C3 C 0 1 Y N N 13.944 2.359 22.018 -6.055 0.626 0.059 C04 OU4 3 OU4 C05 C4 C 0 1 Y N N 12.859 2.672 22.816 -4.647 0.561 0.065 C05 OU4 4 OU4 C06 C5 C 0 1 Y N N 12.081 3.774 22.512 -3.868 1.727 0.159 C06 OU4 5 OU4 C10 C6 C 0 1 Y N N 12.565 1.881 23.945 -4.015 -0.704 -0.026 C10 OU4 6 OU4 C07 C7 C 0 1 Y N N 10.996 4.103 23.318 -2.512 1.639 0.164 C07 OU4 7 OU4 C08 C8 C 0 1 Y N N 10.683 3.322 24.425 -1.874 0.392 0.074 C08 OU4 8 OU4 C09 C9 C 0 1 Y N N 11.464 2.204 24.737 -2.614 -0.773 -0.020 C09 OU4 9 OU4 C11 C10 C 0 1 N N N 14.266 3.179 20.788 -6.767 1.951 0.153 C11 OU4 10 OU4 C21 C11 C 0 1 Y N N 9.479 3.669 25.227 -0.393 0.323 0.080 C21 OU4 11 OU4 C22 C12 C 0 1 Y N N 9.037 4.971 25.387 0.249 -0.911 -0.009 C22 OU4 12 OU4 C23 C13 C 0 1 Y N N 7.889 5.243 26.128 1.627 -0.973 -0.004 C23 OU4 13 OU4 C24 C14 C 0 1 Y N N 7.153 4.200 26.677 2.375 0.193 0.091 C24 OU4 14 OU4 C25 C15 C 0 1 Y N N 7.570 2.899 26.490 1.738 1.424 0.180 C25 OU4 15 OU4 C26 C16 C 0 1 Y N N 8.720 2.632 25.754 0.361 1.492 0.168 C26 OU4 16 OU4 C27 C17 C 0 1 N N N 6.762 1.764 27.073 2.554 2.688 0.282 C27 OU4 17 OU4 C30 C18 C 0 1 N N N 5.032 5.304 26.807 4.321 -1.169 0.004 C30 OU4 18 OU4 C32 C19 C 0 1 Y N N 1.794 4.809 28.464 7.910 -1.561 0.004 C32 OU4 19 OU4 C34 C20 C 0 1 Y N N 3.633 4.956 27.263 5.822 -1.042 0.025 C34 OU4 20 OU4 C35 C21 C 0 1 Y N N 2.712 4.225 26.526 6.520 0.102 0.122 C35 OU4 21 OU4 N01 N1 N 0 1 Y N N 13.341 0.807 24.237 -4.757 -1.816 -0.111 N01 OU4 22 OU4 N02 N2 N 0 1 N N N 15.201 -0.577 23.739 -6.799 -2.938 -0.216 N02 OU4 23 OU4 N28 N3 N 0 1 N N N 5.949 1.180 25.989 3.031 3.072 -1.053 N28 OU4 24 OU4 N33 N4 N 0 1 Y N N 3.053 5.307 28.436 6.705 -2.054 -0.044 N33 OU4 25 OU4 O29 O1 O 0 1 N N N 6.015 4.456 27.394 3.732 0.130 0.097 O29 OU4 26 OU4 O31 O2 O 0 1 Y N N 1.563 4.130 27.282 7.826 -0.228 0.110 O31 OU4 27 OU4 H1 H1 H 0 1 N N N 15.562 1.000 21.709 -7.835 -0.521 -0.042 H1 OU4 28 OU4 H2 H2 H 0 1 N N N 12.316 4.379 21.649 -4.347 2.692 0.228 H2 OU4 29 OU4 H3 H3 H 0 1 N N N 10.394 4.969 23.083 -1.919 2.538 0.237 H3 OU4 30 OU4 H4 H4 H 0 1 N N N 11.214 1.592 25.591 -2.116 -1.729 -0.089 H4 OU4 31 OU4 H5 H5 H 0 1 N N N 13.731 2.765 19.920 -6.948 2.193 1.200 H5 OU4 32 OU4 H6 H6 H 0 1 N N N 13.952 4.221 20.950 -6.151 2.728 -0.299 H6 OU4 33 OU4 H7 H7 H 0 1 N N N 15.349 3.147 20.600 -7.719 1.890 -0.375 H7 OU4 34 OU4 H8 H8 H 0 1 N N N 9.587 5.783 24.934 -0.332 -1.819 -0.082 H8 OU4 35 OU4 H9 H9 H 0 1 N N N 7.571 6.265 26.276 2.125 -1.929 -0.072 H9 OU4 36 OU4 H10 H10 H 0 1 N N N 9.025 1.609 25.591 -0.133 2.451 0.232 H10 OU4 37 OU4 H11 H11 H 0 1 N N N 6.105 2.144 27.869 1.935 3.487 0.691 H11 OU4 38 OU4 H12 H12 H 0 1 N N N 7.436 1.000 27.487 3.407 2.517 0.938 H12 OU4 39 OU4 H13 H13 H 0 1 N N N 5.084 5.202 25.713 4.010 -1.643 -0.927 H13 OU4 40 OU4 H14 H14 H 0 1 N N N 5.248 6.345 27.089 3.995 -1.777 0.847 H14 OU4 41 OU4 H15 H15 H 0 1 N N N 1.089 4.923 29.274 8.825 -2.133 -0.032 H15 OU4 42 OU4 H16 H16 H 0 1 N N N 2.867 3.808 25.542 6.111 1.098 0.196 H16 OU4 43 OU4 H17 H17 H 0 1 N N N 14.863 -1.033 24.562 -6.338 -3.789 -0.273 H17 OU4 44 OU4 H18 H18 H 0 1 N N N 15.184 -1.218 22.972 -7.769 -2.910 -0.225 H18 OU4 45 OU4 H19 H19 H 0 1 N N N 5.403 0.424 26.351 3.581 3.917 -1.011 H19 OU4 46 OU4 H20 H20 H 0 1 N N N 5.341 1.880 25.614 3.554 2.321 -1.480 H20 OU4 47 # # 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 OU4 C11 C04 SING N N 1 OU4 C04 C03 DOUB Y N 2 OU4 C04 C05 SING Y N 3 OU4 C03 C02 SING Y N 4 OU4 C06 C05 DOUB Y N 5 OU4 C06 C07 SING Y N 6 OU4 C05 C10 SING Y N 7 OU4 C07 C08 DOUB Y N 8 OU4 C02 N02 SING N N 9 OU4 C02 N01 DOUB Y N 10 OU4 C10 N01 SING Y N 11 OU4 C10 C09 DOUB Y N 12 OU4 C08 C09 SING Y N 13 OU4 C08 C21 SING N N 14 OU4 C21 C22 DOUB Y N 15 OU4 C21 C26 SING Y N 16 OU4 C22 C23 SING Y N 17 OU4 C26 C25 DOUB Y N 18 OU4 N28 C27 SING N N 19 OU4 C23 C24 DOUB Y N 20 OU4 C25 C24 SING Y N 21 OU4 C25 C27 SING N N 22 OU4 C35 C34 DOUB Y N 23 OU4 C35 O31 SING Y N 24 OU4 C24 O29 SING N N 25 OU4 C30 C34 SING N N 26 OU4 C30 O29 SING N N 27 OU4 C34 N33 SING Y N 28 OU4 O31 C32 SING Y N 29 OU4 N33 C32 DOUB Y N 30 OU4 C03 H1 SING N N 31 OU4 C06 H2 SING N N 32 OU4 C07 H3 SING N N 33 OU4 C09 H4 SING N N 34 OU4 C11 H5 SING N N 35 OU4 C11 H6 SING N N 36 OU4 C11 H7 SING N N 37 OU4 C22 H8 SING N N 38 OU4 C23 H9 SING N N 39 OU4 C26 H10 SING N N 40 OU4 C27 H11 SING N N 41 OU4 C27 H12 SING N N 42 OU4 C30 H13 SING N N 43 OU4 C30 H14 SING N N 44 OU4 C32 H15 SING N N 45 OU4 C35 H16 SING N N 46 OU4 N02 H17 SING N N 47 OU4 N02 H18 SING N N 48 OU4 N28 H19 SING N N 49 OU4 N28 H20 SING N N 50 # # 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 OU4 SMILES ACDLabs 12.01 "c1(N)nc2c(c(c1)C)ccc(c2)c4ccc(OCc3ncoc3)c(CN)c4" OU4 InChI InChI 1.03 "InChI=1S/C21H20N4O2/c1-13-6-21(23)25-19-8-15(2-4-18(13)19)14-3-5-20(16(7-14)9-22)27-11-17-10-26-12-24-17/h2-8,10,12H,9,11,22H2,1H3,(H2,23,25)" OU4 InChIKey InChI 1.03 JUUSNAFIFJKARW-UHFFFAOYSA-N OU4 SMILES_CANONICAL CACTVS 3.385 "Cc1cc(N)nc2cc(ccc12)c3ccc(OCc4cocn4)c(CN)c3" OU4 SMILES CACTVS 3.385 "Cc1cc(N)nc2cc(ccc12)c3ccc(OCc4cocn4)c(CN)c3" OU4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCc4cocn4)N" OU4 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCc4cocn4)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 OU4 "SYSTEMATIC NAME" ACDLabs 12.01 "7-{3-(aminomethyl)-4-[(1,3-oxazol-4-yl)methoxy]phenyl}-4-methylquinolin-2-amine" OU4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "7-[3-(aminomethyl)-4-(1,3-oxazol-4-ylmethoxy)phenyl]-4-methyl-quinolin-2-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OU4 "Create component" 2019-07-03 RCSB OU4 "Initial release" 2020-04-29 RCSB ##