data_OT4 # _chem_comp.id OT4 _chem_comp.name "7-[3-(2-aminoethyl)phenyl]-4-methylquinolin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H19 N3" _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 277.364 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OT4 _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 6PMY _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 OT4 N29 N1 N 0 1 N N N 7.174 0.696 29.150 -6.606 1.910 0.636 N29 OT4 1 OT4 C28 C1 C 0 1 N N N 6.508 1.768 28.380 -5.456 1.013 0.812 C28 OT4 2 OT4 C27 C2 C 0 1 N N N 6.779 1.622 26.878 -4.959 0.545 -0.557 C27 OT4 3 OT4 C23 C3 C 0 1 Y N N 7.595 2.797 26.371 -3.780 -0.375 -0.376 C23 OT4 4 OT4 C22 C4 C 0 1 Y N N 8.671 2.578 25.689 -2.501 0.143 -0.340 C22 OT4 5 OT4 C24 C5 C 0 1 Y N N 7.190 4.097 26.658 -3.982 -1.737 -0.242 C24 OT4 6 OT4 C25 C6 C 0 1 Y N N 7.956 5.155 26.193 -2.904 -2.588 -0.075 C25 OT4 7 OT4 C26 C7 C 0 1 Y N N 9.097 4.853 25.463 -1.620 -2.081 -0.042 C26 OT4 8 OT4 C21 C8 C 0 1 Y N N 9.437 3.521 25.251 -1.412 -0.709 -0.167 C21 OT4 9 OT4 C08 C9 C 0 1 Y N N 10.644 3.152 24.453 -0.035 -0.159 -0.132 C08 OT4 10 OT4 C09 C10 C 0 1 Y N N 11.408 2.023 24.767 1.041 -1.014 0.025 C09 OT4 11 OT4 C07 C11 C 0 1 Y N N 11.010 3.945 23.365 0.165 1.224 -0.264 C07 OT4 12 OT4 C06 C12 C 0 1 Y N N 12.112 3.600 22.592 1.418 1.750 -0.241 C06 OT4 13 OT4 C05 C13 C 0 1 Y N N 12.869 2.479 22.899 2.530 0.907 -0.083 C05 OT4 14 OT4 C04 C14 C 0 1 Y N N 13.973 2.146 22.123 3.840 1.428 -0.055 C04 OT4 15 OT4 C11 C15 C 0 1 N N N 14.338 2.990 20.933 4.085 2.908 -0.194 C11 OT4 16 OT4 C03 C16 C 0 1 Y N N 14.729 1.031 22.443 4.878 0.560 0.102 C03 OT4 17 OT4 C02 C17 C 0 1 Y N N 14.359 0.263 23.548 4.628 -0.814 0.230 C02 OT4 18 OT4 N02 N2 N 0 1 N N N 15.085 -0.838 23.874 5.695 -1.686 0.388 N02 OT4 19 OT4 N01 N3 N 0 1 Y N N 13.275 0.605 24.286 3.402 -1.296 0.203 N01 OT4 20 OT4 C10 C18 C 0 1 Y N N 12.523 1.691 23.991 2.342 -0.491 0.057 C10 OT4 21 OT4 H1 H1 H 0 1 N N N 6.981 0.815 30.124 -7.337 1.461 0.105 H1 OT4 22 OT4 H2 H2 H 0 1 N N N 6.830 -0.193 28.849 -6.953 2.233 1.527 H2 OT4 23 OT4 H4 H4 H 0 1 N N N 6.888 2.743 28.720 -4.656 1.544 1.327 H4 OT4 24 OT4 H5 H5 H 0 1 N N N 5.423 1.715 28.556 -5.758 0.148 1.404 H5 OT4 25 OT4 H6 H6 H 0 1 N N N 5.821 1.586 26.339 -5.760 0.014 -1.072 H6 OT4 26 OT4 H7 H7 H 0 1 N N N 7.335 0.690 26.699 -4.658 1.410 -1.149 H7 OT4 27 OT4 H8 H8 H 0 1 N N N 8.943 1.555 25.475 -2.345 1.206 -0.445 H8 OT4 28 OT4 H9 H9 H 0 1 N N N 6.294 4.279 27.233 -4.984 -2.138 -0.267 H9 OT4 29 OT4 H10 H10 H 0 1 N N N 7.675 6.179 26.392 -3.067 -3.650 0.029 H10 OT4 30 OT4 H11 H11 H 0 1 N N N 9.715 5.644 25.064 -0.780 -2.747 0.089 H11 OT4 31 OT4 H12 H12 H 0 1 N N N 11.136 1.406 25.611 0.880 -2.078 0.123 H12 OT4 32 OT4 H13 H13 H 0 1 N N N 10.436 4.828 23.123 -0.686 1.877 -0.386 H13 OT4 33 OT4 H14 H14 H 0 1 N N N 12.382 4.211 21.743 1.559 2.815 -0.348 H14 OT4 34 OT4 H15 H15 H 0 1 N N N 13.822 2.608 20.040 4.209 3.159 -1.247 H15 OT4 35 OT4 H16 H16 H 0 1 N N N 14.034 4.031 21.115 3.236 3.457 0.213 H16 OT4 36 OT4 H17 H17 H 0 1 N N N 15.426 2.948 20.774 4.988 3.180 0.353 H17 OT4 37 OT4 H18 H18 H 0 1 N N N 15.589 0.761 21.848 5.893 0.929 0.127 H18 OT4 38 OT4 H19 H19 H 0 1 N N N 14.684 -1.276 24.678 6.602 -1.343 0.410 H19 OT4 39 OT4 H20 H20 H 0 1 N N N 15.079 -1.480 23.107 5.534 -2.638 0.478 H20 OT4 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 OT4 C11 C04 SING N N 1 OT4 C04 C03 DOUB Y N 2 OT4 C04 C05 SING Y N 3 OT4 C03 C02 SING Y N 4 OT4 C06 C05 DOUB Y N 5 OT4 C06 C07 SING Y N 6 OT4 C05 C10 SING Y N 7 OT4 C07 C08 DOUB Y N 8 OT4 C02 N02 SING N N 9 OT4 C02 N01 DOUB Y N 10 OT4 C10 N01 SING Y N 11 OT4 C10 C09 DOUB Y N 12 OT4 C08 C09 SING Y N 13 OT4 C08 C21 SING N N 14 OT4 C21 C26 DOUB Y N 15 OT4 C21 C22 SING Y N 16 OT4 C26 C25 SING Y N 17 OT4 C22 C23 DOUB Y N 18 OT4 C25 C24 DOUB Y N 19 OT4 C23 C24 SING Y N 20 OT4 C23 C27 SING N N 21 OT4 C27 C28 SING N N 22 OT4 C28 N29 SING N N 23 OT4 N29 H1 SING N N 24 OT4 N29 H2 SING N N 25 OT4 C28 H4 SING N N 26 OT4 C28 H5 SING N N 27 OT4 C27 H6 SING N N 28 OT4 C27 H7 SING N N 29 OT4 C22 H8 SING N N 30 OT4 C24 H9 SING N N 31 OT4 C25 H10 SING N N 32 OT4 C26 H11 SING N N 33 OT4 C09 H12 SING N N 34 OT4 C07 H13 SING N N 35 OT4 C06 H14 SING N N 36 OT4 C11 H15 SING N N 37 OT4 C11 H16 SING N N 38 OT4 C11 H17 SING N N 39 OT4 C03 H18 SING N N 40 OT4 N02 H19 SING N N 41 OT4 N02 H20 SING N N 42 # # 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 OT4 SMILES ACDLabs 12.01 "NCCc1cccc(c1)c2cc3c(cc2)c(cc(N)n3)C" OT4 InChI InChI 1.03 "InChI=1S/C18H19N3/c1-12-9-18(20)21-17-11-15(5-6-16(12)17)14-4-2-3-13(10-14)7-8-19/h2-6,9-11H,7-8,19H2,1H3,(H2,20,21)" OT4 InChIKey InChI 1.03 KEWLPOCHRHJHLA-UHFFFAOYSA-N OT4 SMILES_CANONICAL CACTVS 3.385 "Cc1cc(N)nc2cc(ccc12)c3cccc(CCN)c3" OT4 SMILES CACTVS 3.385 "Cc1cc(N)nc2cc(ccc12)c3cccc(CCN)c3" OT4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc2c1ccc(c2)c3cccc(c3)CCN)N" OT4 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc2c1ccc(c2)c3cccc(c3)CCN)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 OT4 "SYSTEMATIC NAME" ACDLabs 12.01 "7-[3-(2-aminoethyl)phenyl]-4-methylquinolin-2-amine" OT4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "7-[3-(2-azanylethyl)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 OT4 "Create component" 2019-07-03 RCSB OT4 "Initial release" 2020-04-29 RCSB ##