data_OU1 # _chem_comp.id OU1 _chem_comp.name "7-[3-(aminomethyl)-4-(cyclopropylmethoxy)phenyl]-4-methylquinolin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H23 N3 O" _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 333.427 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OU1 _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 6PN4 _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 OU1 C02 C1 C 0 1 Y N N 14.390 0.489 23.354 -5.425 -1.750 -0.135 C02 OU1 1 OU1 C03 C2 C 0 1 Y N N 14.723 1.202 22.187 -6.108 -0.532 -0.006 C03 OU1 2 OU1 C04 C3 C 0 1 Y N N 13.971 2.316 21.853 -5.408 0.631 0.110 C04 OU1 3 OU1 C05 C4 C 0 1 Y N N 12.904 2.690 22.657 -4.000 0.568 0.096 C05 OU1 4 OU1 C06 C5 C 0 1 Y N N 12.162 3.817 22.322 -3.222 1.732 0.212 C06 OU1 5 OU1 C07 C6 C 0 1 Y N N 11.080 4.199 23.106 -1.866 1.646 0.197 C07 OU1 6 OU1 C08 C7 C 0 1 Y N N 10.767 3.471 24.247 -1.227 0.404 0.066 C08 OU1 7 OU1 C09 C8 C 0 1 Y N N 11.507 2.341 24.590 -1.967 -0.759 -0.050 C09 OU1 8 OU1 C10 C9 C 0 1 Y N N 12.587 1.952 23.800 -3.368 -0.693 -0.037 C10 OU1 9 OU1 C11 C10 C 0 1 N N N 14.274 3.110 20.597 -6.122 1.951 0.248 C11 OU1 10 OU1 C21 C11 C 0 1 Y N N 9.577 3.852 25.050 0.254 0.337 0.052 C21 OU1 11 OU1 C22 C12 C 0 1 Y N N 9.230 5.132 25.459 0.897 -0.893 -0.083 C22 OU1 12 OU1 C23 C13 C 0 1 Y N N 8.047 5.322 26.176 2.274 -0.952 -0.097 C23 OU1 13 OU1 C24 C14 C 0 1 Y N N 7.205 4.242 26.438 3.022 0.212 0.025 C24 OU1 14 OU1 C25 C15 C 0 1 Y N N 7.534 2.984 25.991 2.385 1.438 0.160 C25 OU1 15 OU1 C26 C16 C 0 1 Y N N 8.713 2.796 25.294 1.007 1.504 0.168 C26 OU1 16 OU1 C27 C17 C 0 1 N N N 6.614 1.818 26.283 3.200 2.699 0.292 C27 OU1 17 OU1 C30 C18 C 0 1 N N N 5.610 5.653 27.594 4.968 -1.143 -0.129 C30 OU1 18 OU1 C31 C19 C 0 1 N N N 4.165 5.868 27.173 6.493 -1.013 -0.122 C31 OU1 19 OU1 C32 C20 C 0 1 N N N 3.638 7.106 27.883 7.312 -2.279 -0.380 C32 OU1 20 OU1 C33 C21 C 0 1 N N N 3.276 5.719 28.395 7.254 -1.679 1.026 C33 OU1 21 OU1 N01 N1 N 0 1 Y N N 13.334 0.870 24.132 -4.109 -1.803 -0.142 N01 OU1 22 OU1 N02 N2 N 0 1 N N N 15.124 -0.602 23.689 -6.151 -2.926 -0.252 N02 OU1 23 OU1 O29 O1 O 0 1 N N N 6.034 4.381 27.133 4.379 0.151 0.013 O29 OU1 24 OU1 N28 N3 N 0 1 N N N 5.627 1.679 25.196 3.660 3.125 -1.036 N28 OU1 25 OU1 H1 H1 H 0 1 N N N 15.548 0.887 21.565 -7.188 -0.516 0.000 H1 OU1 26 OU1 H2 H2 H 0 1 N N N 12.427 4.397 21.450 -3.702 2.694 0.313 H2 OU1 27 OU1 H3 H3 H 0 1 N N N 10.486 5.057 22.830 -1.273 2.545 0.287 H3 OU1 28 OU1 H4 H4 H 0 1 N N N 11.244 1.768 25.467 -1.469 -1.712 -0.151 H4 OU1 29 OU1 H5 H5 H 0 1 N N N 13.708 2.691 19.752 -6.289 2.164 1.304 H5 OU1 30 OU1 H6 H6 H 0 1 N N N 13.983 4.160 20.748 -5.512 2.741 -0.190 H6 OU1 31 OU1 H7 H7 H 0 1 N N N 15.351 3.055 20.380 -7.080 1.902 -0.269 H7 OU1 32 OU1 H8 H8 H 0 1 N N N 9.868 5.972 25.225 0.316 -1.799 -0.178 H8 OU1 33 OU1 H9 H9 H 0 1 N N N 7.783 6.308 26.529 2.773 -1.905 -0.201 H9 OU1 34 OU1 H10 H10 H 0 1 N N N 8.965 1.810 24.934 0.512 2.459 0.268 H10 OU1 35 OU1 H11 H11 H 0 1 N N N 6.089 1.996 27.233 2.585 3.484 0.733 H11 OU1 36 OU1 H12 H12 H 0 1 N N N 7.207 0.895 26.359 4.061 2.509 0.932 H12 OU1 37 OU1 H13 H13 H 0 1 N N N 5.686 5.693 28.691 4.646 -1.588 -1.071 H13 OU1 38 OU1 H14 H14 H 0 1 N N N 6.244 6.436 27.154 4.654 -1.778 0.699 H14 OU1 39 OU1 H15 H15 H 0 1 N N N 3.813 5.589 26.169 6.886 -0.072 -0.507 H15 OU1 40 OU1 H16 H16 H 0 1 N N N 4.324 7.744 28.460 6.764 -3.205 -0.556 H16 OU1 41 OU1 H17 H17 H 0 1 N N N 2.872 7.732 27.402 8.243 -2.171 -0.936 H17 OU1 42 OU1 H18 H18 H 0 1 N N N 2.248 5.343 28.285 8.147 -1.177 1.396 H18 OU1 43 OU1 H19 H19 H 0 1 N N N 3.700 5.355 29.342 6.668 -2.211 1.776 H19 OU1 44 OU1 H20 H20 H 0 1 N N N 14.758 -1.006 24.527 -5.689 -3.774 -0.337 H20 OU1 45 OU1 H21 H21 H 0 1 N N N 15.080 -1.273 22.949 -7.121 -2.899 -0.248 H21 OU1 46 OU1 H22 H22 H 0 1 N N N 5.021 0.908 25.392 2.882 3.245 -1.667 H22 OU1 47 OU1 H23 H23 H 0 1 N N N 5.087 2.518 25.127 4.209 3.970 -0.974 H23 OU1 48 # # 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 OU1 C11 C04 SING N N 1 OU1 C04 C03 DOUB Y N 2 OU1 C04 C05 SING Y N 3 OU1 C03 C02 SING Y N 4 OU1 C06 C05 DOUB Y N 5 OU1 C06 C07 SING Y N 6 OU1 C05 C10 SING Y N 7 OU1 C07 C08 DOUB Y N 8 OU1 C02 N02 SING N N 9 OU1 C02 N01 DOUB Y N 10 OU1 C10 N01 SING Y N 11 OU1 C10 C09 DOUB Y N 12 OU1 C08 C09 SING Y N 13 OU1 C08 C21 SING N N 14 OU1 C21 C26 DOUB Y N 15 OU1 C21 C22 SING Y N 16 OU1 N28 C27 SING N N 17 OU1 C26 C25 SING Y N 18 OU1 C22 C23 DOUB Y N 19 OU1 C25 C27 SING N N 20 OU1 C25 C24 DOUB Y N 21 OU1 C23 C24 SING Y N 22 OU1 C24 O29 SING N N 23 OU1 O29 C30 SING N N 24 OU1 C31 C30 SING N N 25 OU1 C31 C32 SING N N 26 OU1 C31 C33 SING N N 27 OU1 C32 C33 SING N N 28 OU1 C03 H1 SING N N 29 OU1 C06 H2 SING N N 30 OU1 C07 H3 SING N N 31 OU1 C09 H4 SING N N 32 OU1 C11 H5 SING N N 33 OU1 C11 H6 SING N N 34 OU1 C11 H7 SING N N 35 OU1 C22 H8 SING N N 36 OU1 C23 H9 SING N N 37 OU1 C26 H10 SING N N 38 OU1 C27 H11 SING N N 39 OU1 C27 H12 SING N N 40 OU1 C30 H13 SING N N 41 OU1 C30 H14 SING N N 42 OU1 C31 H15 SING N N 43 OU1 C32 H16 SING N N 44 OU1 C32 H17 SING N N 45 OU1 C33 H18 SING N N 46 OU1 C33 H19 SING N N 47 OU1 N02 H20 SING N N 48 OU1 N02 H21 SING N N 49 OU1 N28 H22 SING N N 50 OU1 N28 H23 SING N N 51 # # 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 OU1 SMILES ACDLabs 12.01 "c1(N)nc2c(c(c1)C)ccc(c2)c3cc(c(cc3)OCC4CC4)CN" OU1 InChI InChI 1.03 "InChI=1S/C21H23N3O/c1-13-8-21(23)24-19-10-16(4-6-18(13)19)15-5-7-20(17(9-15)11-22)25-12-14-2-3-14/h4-10,14H,2-3,11-12,22H2,1H3,(H2,23,24)" OU1 InChIKey InChI 1.03 YJCSKOOAQMAARS-UHFFFAOYSA-N OU1 SMILES_CANONICAL CACTVS 3.385 "Cc1cc(N)nc2cc(ccc12)c3ccc(OCC4CC4)c(CN)c3" OU1 SMILES CACTVS 3.385 "Cc1cc(N)nc2cc(ccc12)c3ccc(OCC4CC4)c(CN)c3" OU1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCC4CC4)N" OU1 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCC4CC4)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 OU1 "SYSTEMATIC NAME" ACDLabs 12.01 "7-[3-(aminomethyl)-4-(cyclopropylmethoxy)phenyl]-4-methylquinolin-2-amine" OU1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "7-[3-(aminomethyl)-4-(cyclopropylmethoxy)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 OU1 "Create component" 2019-07-03 RCSB OU1 "Initial release" 2020-04-29 RCSB ##