data_OTW # _chem_comp.id OTW _chem_comp.name 4-methylquinoline-2,6-diamine _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-02-26 _chem_comp.pdbx_modified_date 2015-02-06 _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 173.214 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OTW _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 4CR9 _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 OTW C1 C1 C 0 1 N N N 49.675 23.071 11.923 0.584 2.865 -0.004 C1 OTW 1 OTW C2 C2 C 0 1 Y N N 49.930 21.602 11.874 0.866 1.385 -0.003 C2 OTW 2 OTW C3 C3 C 0 1 Y N N 48.839 20.768 11.823 2.145 0.917 0.002 C3 OTW 3 OTW C4 C4 C 0 1 Y N N 49.027 19.410 11.774 2.383 -0.465 0.002 C4 OTW 4 OTW N5 N5 N 0 1 Y N N 50.245 18.859 11.777 1.395 -1.334 -0.002 N5 OTW 5 OTW C6 C6 C 0 1 Y N N 51.308 19.671 11.829 0.117 -0.934 -0.006 C6 OTW 6 OTW C7 C7 C 0 1 Y N N 51.201 21.054 11.879 -0.189 0.448 -0.001 C7 OTW 7 OTW C8 C8 C 0 1 Y N N 52.330 21.851 11.930 -1.529 0.864 0.001 C8 OTW 8 OTW C9 C9 C 0 1 Y N N 53.587 21.275 11.934 -2.532 -0.081 0.003 C9 OTW 9 OTW C10 C10 C 0 1 Y N N 53.703 19.905 11.885 -2.223 -1.446 0.004 C10 OTW 10 OTW C11 C11 C 0 1 Y N N 52.575 19.124 11.834 -0.931 -1.871 -0.010 C11 OTW 11 OTW N12 N12 N 0 1 N N N 54.752 22.045 11.986 -3.869 0.327 0.004 N12 OTW 12 OTW N13 N13 N 0 1 N N N 47.881 18.609 11.719 3.692 -0.927 0.007 N13 OTW 13 OTW H11C H11C H 0 0 N N N 49.592 23.395 12.971 0.520 3.222 -1.031 H11C OTW 14 OTW H12C H12C H 0 0 N N N 50.507 23.604 11.439 -0.359 3.056 0.507 H12C OTW 15 OTW H13C H13C H 0 0 N N N 48.738 23.298 11.394 1.389 3.388 0.513 H13C OTW 16 OTW H3 H3 H 0 1 N N N 47.840 21.179 11.822 2.974 1.609 0.004 H3 OTW 17 OTW H131 H131 H 0 0 N N N 48.148 17.646 11.686 4.429 -0.296 0.009 H131 OTW 18 OTW H132 H132 H 0 0 N N N 47.321 18.772 12.531 3.870 -1.881 0.007 H132 OTW 19 OTW H11 H11 H 0 1 N N N 52.682 18.050 11.797 -0.711 -2.928 -0.010 H11 OTW 20 OTW H8 H8 H 0 1 N N N 52.230 22.926 11.967 -1.772 1.916 0.001 H8 OTW 21 OTW H10 H10 H 0 1 N N N 54.680 19.445 11.887 -3.022 -2.172 0.006 H10 OTW 22 OTW H121 H121 H 0 0 N N N 55.551 21.443 11.980 -4.087 1.272 0.004 H121 OTW 23 OTW H122 H122 H 0 0 N N N 54.786 22.652 11.192 -4.578 -0.335 0.006 H122 OTW 24 # 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 OTW C1 C2 SING N N 1 OTW C2 C3 DOUB Y N 2 OTW C2 C7 SING Y N 3 OTW C3 C4 SING Y N 4 OTW C4 N5 DOUB Y N 5 OTW C4 N13 SING N N 6 OTW N5 C6 SING Y N 7 OTW C6 C7 DOUB Y N 8 OTW C6 C11 SING Y N 9 OTW C7 C8 SING Y N 10 OTW C8 C9 DOUB Y N 11 OTW C9 C10 SING Y N 12 OTW C9 N12 SING N N 13 OTW C10 C11 DOUB Y N 14 OTW C1 H11C SING N N 15 OTW C1 H12C SING N N 16 OTW C1 H13C SING N N 17 OTW C3 H3 SING N N 18 OTW N13 H131 SING N N 19 OTW N13 H132 SING N N 20 OTW C11 H11 SING N N 21 OTW C8 H8 SING N N 22 OTW C10 H10 SING N N 23 OTW N12 H121 SING N N 24 OTW N12 H122 SING N N 25 # 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 OTW SMILES ACDLabs 12.01 "n1c(cc(c2cc(ccc12)N)C)N" OTW InChI InChI 1.03 "InChI=1S/C10H11N3/c1-6-4-10(12)13-9-3-2-7(11)5-8(6)9/h2-5H,11H2,1H3,(H2,12,13)" OTW InChIKey InChI 1.03 RTLBVOMPQYBAQP-UHFFFAOYSA-N OTW SMILES_CANONICAL CACTVS 3.385 "Cc1cc(N)nc2ccc(N)cc12" OTW SMILES CACTVS 3.385 "Cc1cc(N)nc2ccc(N)cc12" OTW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc2c1cc(cc2)N)N" OTW SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc2c1cc(cc2)N)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 OTW "SYSTEMATIC NAME" ACDLabs 12.01 4-methylquinoline-2,6-diamine OTW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 4-methylquinoline-2,6-diamine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OTW "Create component" 2014-02-26 EBI OTW "Initial release" 2015-02-11 RCSB #