data_6XC # _chem_comp.id 6XC _chem_comp.name "3-methyl-8-[(piperidin-4-yl)amino]-1,2-dihydro-1,7-naphthyridin-2-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H18 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-20 _chem_comp.pdbx_modified_date 2015-07-17 _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 258.319 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6XC _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 5A5Q _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 6XC C01 C01 C 0 1 N N N -23.630 44.679 9.880 5.399 -0.764 -0.207 C01 6XC 1 6XC C05 C05 C 0 1 N N N -24.982 44.634 10.537 3.943 -0.387 -0.105 C05 6XC 2 6XC C06 C06 C 0 1 N N N -25.983 45.442 10.151 3.587 0.918 -0.021 C06 6XC 3 6XC C08 C08 C 0 1 Y N N -27.281 45.416 10.764 2.165 1.246 0.077 C08 6XC 4 6XC C09 C09 C 0 1 Y N N -28.346 46.235 10.392 1.710 2.569 0.166 C09 6XC 5 6XC C11 C11 C 0 1 Y N N -29.540 46.097 11.069 0.366 2.797 0.255 C11 6XC 6 6XC N13 N13 N 0 1 Y N N -29.746 45.221 12.067 -0.506 1.803 0.259 N13 6XC 7 6XC C14 C14 C 0 1 Y N N -28.749 44.399 12.461 -0.138 0.536 0.177 C14 6XC 8 6XC N15 N15 N 0 1 N N N -29.018 43.544 13.472 -1.099 -0.469 0.185 N15 6XC 9 6XC C17 C17 C 0 1 N N N -30.366 43.247 13.954 -2.519 -0.124 0.284 C17 6XC 10 6XC C19 C19 C 0 1 N N N -30.321 42.785 15.399 -3.292 -1.301 0.885 C19 6XC 11 6XC C22 C22 C 0 1 N N N -31.704 42.398 15.877 -4.782 -0.958 0.929 C22 6XC 12 6XC N25 N25 N 0 1 N N N -32.255 41.345 15.014 -5.262 -0.677 -0.430 N25 6XC 13 6XC C27 C27 C 0 1 N N N -32.388 41.817 13.626 -4.568 0.480 -1.010 C27 6XC 14 6XC C30 C30 C 0 1 N N N -31.028 42.199 13.078 -3.070 0.179 -1.112 C30 6XC 15 6XC C33 C33 C 0 1 Y N N -27.494 44.501 11.796 1.220 0.206 0.082 C33 6XC 16 6XC N34 N34 N 0 1 N N N -26.447 43.680 12.173 1.644 -1.101 -0.005 N34 6XC 17 6XC C36 C36 C 0 1 N N N -25.208 43.681 11.625 2.953 -1.396 -0.101 C36 6XC 18 6XC O37 O37 O 0 1 N N N -24.363 42.896 12.049 3.295 -2.563 -0.182 O37 6XC 19 6XC H011 H011 H 0 0 N N N -22.968 43.937 10.351 5.809 -0.904 0.793 H011 6XC 20 6XC H012 H012 H 0 0 N N N -23.735 44.450 8.809 5.495 -1.691 -0.773 H012 6XC 21 6XC H013 H013 H 0 0 N N N -23.198 45.684 9.999 5.944 0.031 -0.716 H013 6XC 22 6XC H06 H06 H 0 1 N N N -25.804 46.140 9.346 4.335 1.697 -0.027 H06 6XC 23 6XC H09 H09 H 0 1 N N N -28.239 46.957 9.596 2.409 3.392 0.165 H09 6XC 24 6XC H11 H11 H 0 1 N N N -30.362 46.734 10.778 0.007 3.813 0.324 H11 6XC 25 6XC H15 H15 H 0 1 N N N -28.629 42.665 13.195 -0.829 -1.399 0.125 H15 6XC 26 6XC H17 H17 H 0 1 N N N -30.971 44.165 13.907 -2.638 0.752 0.922 H17 6XC 27 6XC H191 H191 H 0 0 N N N -29.654 41.914 15.480 -3.141 -2.188 0.268 H191 6XC 28 6XC H192 H192 H 0 0 N N N -29.936 43.601 16.028 -2.933 -1.495 1.895 H192 6XC 29 6XC H301 H301 H 0 0 N N N -31.150 42.603 12.062 -2.553 1.044 -1.528 H301 6XC 30 6XC H302 H302 H 0 0 N N N -30.390 41.304 13.042 -2.916 -0.684 -1.760 H302 6XC 31 6XC H221 H221 H 0 0 N N N -31.642 42.027 16.911 -5.337 -1.800 1.343 H221 6XC 32 6XC H222 H222 H 0 0 N N N -32.362 43.279 15.842 -4.934 -0.080 1.556 H222 6XC 33 6XC H25 H25 H 0 1 N N N -31.644 40.553 15.033 -5.168 -1.489 -1.022 H25 6XC 34 6XC H271 H271 H 0 0 N N N -32.818 41.015 13.008 -4.966 0.682 -2.004 H271 6XC 35 6XC H272 H272 H 0 0 N N N -33.051 42.695 13.601 -4.720 1.351 -0.373 H272 6XC 36 6XC H34 H34 H 0 1 N N N -26.619 43.030 12.913 0.991 -1.818 -0.001 H34 6XC 37 # 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 6XC C01 C05 SING N N 1 6XC C05 C06 DOUB N N 2 6XC C05 C36 SING N N 3 6XC C06 C08 SING N N 4 6XC C08 C09 DOUB Y N 5 6XC C08 C33 SING Y N 6 6XC C09 C11 SING Y N 7 6XC C11 N13 DOUB Y N 8 6XC N13 C14 SING Y N 9 6XC C14 N15 SING N N 10 6XC C14 C33 DOUB Y N 11 6XC N15 C17 SING N N 12 6XC C17 C19 SING N N 13 6XC C17 C30 SING N N 14 6XC C19 C22 SING N N 15 6XC C22 N25 SING N N 16 6XC N25 C27 SING N N 17 6XC C27 C30 SING N N 18 6XC C33 N34 SING N N 19 6XC N34 C36 SING N N 20 6XC C36 O37 DOUB N N 21 6XC C01 H011 SING N N 22 6XC C01 H012 SING N N 23 6XC C01 H013 SING N N 24 6XC C06 H06 SING N N 25 6XC C09 H09 SING N N 26 6XC C11 H11 SING N N 27 6XC N15 H15 SING N N 28 6XC C17 H17 SING N N 29 6XC C19 H191 SING N N 30 6XC C19 H192 SING N N 31 6XC C30 H301 SING N N 32 6XC C30 H302 SING N N 33 6XC C22 H221 SING N N 34 6XC C22 H222 SING N N 35 6XC N25 H25 SING N N 36 6XC C27 H271 SING N N 37 6XC C27 H272 SING N N 38 6XC N34 H34 SING N N 39 # 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 6XC InChI InChI 1.03 "InChI=1S/C14H18N4O/c1-9-8-10-2-7-16-13(12(10)18-14(9)19)17-11-3-5-15-6-4-11/h2,7-8,11,15H,3-6H2,1H3,(H,16,17)(H,18,19)" 6XC InChIKey InChI 1.03 WPUMQOWFWIAZCU-UHFFFAOYSA-N 6XC SMILES_CANONICAL CACTVS 3.385 "CC1=Cc2ccnc(NC3CCNCC3)c2NC1=O" 6XC SMILES CACTVS 3.385 "CC1=Cc2ccnc(NC3CCNCC3)c2NC1=O" 6XC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=Cc2ccnc(c2NC1=O)NC3CCNCC3" 6XC SMILES "OpenEye OEToolkits" 1.7.6 "CC1=Cc2ccnc(c2NC1=O)NC3CCNCC3" # 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 6XC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-methyl-8-(piperidin-4-ylamino)-1H-1,7-naphthyridin-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6XC "Create component" 2015-06-20 EBI 6XC "Initial release" 2015-07-22 RCSB #