data_W30 # _chem_comp.id W30 _chem_comp.name "6-(2-(5-((2-methoxyethyl)(methyl)amino)pyridin-3-yl)ethyl)-4-methylpyridin-2-amine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H24 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-10 _chem_comp.pdbx_modified_date 2016-04-15 _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 300.399 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W30 _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 5FW0 _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 W30 C07 C07 C 0 1 N N N 10.463 1.731 61.718 6.877 1.416 0.258 C07 W30 1 W30 C06 C06 C 0 1 Y N N 12.666 1.154 58.700 3.323 0.132 0.275 C06 W30 2 W30 C05 C05 C 0 1 Y N N 12.082 1.726 59.823 4.398 0.992 0.370 C05 W30 3 W30 C04 C04 C 0 1 Y N N 11.074 1.062 60.511 5.681 0.504 0.162 C04 W30 4 W30 C03 C03 C 0 1 Y N N 10.646 -0.190 60.062 5.837 -0.837 -0.136 C03 W30 5 W30 C02 C02 C 0 1 Y N N 11.262 -0.739 58.920 4.709 -1.648 -0.216 C02 W30 6 W30 N02 N02 N 0 1 N N N 10.887 -1.956 58.435 4.850 -2.998 -0.515 N02 W30 7 W30 N01 N01 N 0 1 Y N N 12.254 -0.067 58.282 3.502 -1.145 -0.006 N01 W30 8 W30 C08 C08 C 0 1 N N N 13.782 1.889 57.982 1.928 0.655 0.501 C08 W30 9 W30 C09 C09 C 0 1 N N N 15.115 1.304 58.444 1.056 0.321 -0.711 C09 W30 10 W30 C16 C16 C 0 1 Y N N 18.619 3.193 56.865 -2.836 1.871 -0.116 C16 W30 11 W30 C15 C15 C 0 1 Y N N 17.430 3.919 56.872 -2.571 0.578 0.315 C15 W30 12 W30 C14 C14 C 0 1 Y N N 16.253 3.341 57.370 -1.295 0.051 0.127 C14 W30 13 W30 C13 C13 C 0 1 Y N N 16.317 2.039 57.869 -0.339 0.845 -0.486 C13 W30 14 W30 C12 C12 C 0 1 Y N N 17.542 1.375 57.833 -0.680 2.124 -0.887 C12 W30 15 W30 N11 N11 N 0 1 Y N N 18.652 1.949 57.345 -1.897 2.593 -0.695 N11 W30 16 W30 N17 N17 N 0 1 N N N 17.467 5.224 56.353 -3.569 -0.184 0.928 N17 W30 17 W30 C18 C18 C 0 1 N N N 17.174 5.404 54.940 -3.277 -1.547 1.379 C18 W30 18 W30 C19 C19 C 0 1 N N N 17.843 6.382 57.169 -4.907 0.381 1.120 C19 W30 19 W30 C20 C20 C 0 1 N N N 17.000 6.418 58.442 -5.774 0.066 -0.100 C20 W30 20 W30 O21 O21 O 0 1 N N N 17.865 6.480 59.581 -5.969 -1.347 -0.194 O21 W30 21 W30 C22 C22 C 0 1 N N N 18.254 5.195 60.069 -6.770 -1.750 -1.307 C22 W30 22 W30 H021 H021 H 0 0 N N N 11.438 -2.179 57.631 5.733 -3.371 -0.666 H021 W30 23 W30 H022 H022 H 0 0 N N N 11.027 -2.653 59.139 4.067 -3.567 -0.572 H022 W30 24 W30 H03 H03 H 0 1 N N N 9.862 -0.724 60.578 6.820 -1.250 -0.304 H03 W30 25 W30 H071 H071 H 0 0 N N N 11.021 1.441 62.620 7.247 1.423 1.283 H071 W30 26 W30 H072 H072 H 0 0 N N N 10.509 2.823 61.594 7.661 1.058 -0.409 H072 W30 27 W30 H073 H073 H 0 0 N N N 9.414 1.417 61.819 6.588 2.427 -0.031 H073 W30 28 W30 H05 H05 H 0 1 N N N 12.414 2.695 60.164 4.242 2.035 0.605 H05 W30 29 W30 H081 H081 H 0 0 N N N 13.675 1.758 56.895 1.505 0.191 1.392 H081 W30 30 W30 H082 H082 H 0 0 N N N 13.741 2.960 58.228 1.963 1.736 0.636 H082 W30 31 W30 H091 H091 H 0 0 N N N 15.161 1.361 59.542 1.478 0.786 -1.602 H091 W30 32 W30 H092 H092 H 0 0 N N N 15.164 0.251 58.129 1.020 -0.760 -0.847 H092 W30 33 W30 H12 H12 H 0 1 N N N 17.599 0.365 58.211 0.062 2.747 -1.365 H12 W30 34 W30 H14 H14 H 0 1 N N N 15.322 3.889 57.367 -1.056 -0.951 0.451 H14 W30 35 W30 H16 H16 H 0 1 N N N 19.519 3.640 56.469 -3.823 2.288 0.020 H16 W30 36 W30 H181 H181 H 0 0 N N N 17.242 6.472 54.684 -2.919 -1.520 2.408 H181 W30 37 W30 H182 H182 H 0 0 N N N 17.900 4.836 54.340 -4.184 -2.149 1.325 H182 W30 38 W30 H183 H183 H 0 0 N N N 16.158 5.040 54.727 -2.511 -1.985 0.739 H183 W30 39 W30 H191 H191 H 0 0 N N N 18.907 6.308 57.438 -5.361 -0.055 2.010 H191 W30 40 W30 H192 H192 H 0 0 N N N 17.674 7.304 56.593 -4.831 1.461 1.243 H192 W30 41 W30 H201 H201 H 0 0 N N N 16.349 7.304 58.426 -6.740 0.560 0.002 H201 W30 42 W30 H202 H202 H 0 0 N N N 16.382 5.510 58.499 -5.276 0.424 -1.001 H202 W30 43 W30 H221 H221 H 0 0 N N N 18.914 5.318 60.940 -7.756 -1.293 -1.229 H221 W30 44 W30 H222 H222 H 0 0 N N N 17.359 4.629 60.365 -6.293 -1.429 -2.233 H222 W30 45 W30 H223 H223 H 0 0 N N N 18.788 4.649 59.278 -6.871 -2.835 -1.307 H223 W30 46 # 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 W30 N02 C02 SING N N 1 W30 C02 C03 SING Y N 2 W30 C02 N01 DOUB Y N 3 W30 C03 C04 DOUB Y N 4 W30 C04 C07 SING N N 5 W30 C04 C05 SING Y N 6 W30 C05 C06 DOUB Y N 7 W30 N01 C06 SING Y N 8 W30 C06 C08 SING N N 9 W30 C08 C09 SING N N 10 W30 C09 C13 SING N N 11 W30 C13 C12 SING Y N 12 W30 C13 C14 DOUB Y N 13 W30 C12 N11 DOUB Y N 14 W30 C14 C15 SING Y N 15 W30 C15 C16 DOUB Y N 16 W30 C15 N17 SING N N 17 W30 C16 N11 SING Y N 18 W30 N17 C18 SING N N 19 W30 N17 C19 SING N N 20 W30 C19 C20 SING N N 21 W30 C20 O21 SING N N 22 W30 O21 C22 SING N N 23 W30 N02 H021 SING N N 24 W30 N02 H022 SING N N 25 W30 C03 H03 SING N N 26 W30 C07 H071 SING N N 27 W30 C07 H072 SING N N 28 W30 C07 H073 SING N N 29 W30 C05 H05 SING N N 30 W30 C08 H081 SING N N 31 W30 C08 H082 SING N N 32 W30 C09 H091 SING N N 33 W30 C09 H092 SING N N 34 W30 C12 H12 SING N N 35 W30 C14 H14 SING N N 36 W30 C16 H16 SING N N 37 W30 C18 H181 SING N N 38 W30 C18 H182 SING N N 39 W30 C18 H183 SING N N 40 W30 C19 H191 SING N N 41 W30 C19 H192 SING N N 42 W30 C20 H201 SING N N 43 W30 C20 H202 SING N N 44 W30 C22 H221 SING N N 45 W30 C22 H222 SING N N 46 W30 C22 H223 SING N N 47 # 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 W30 InChI InChI 1.03 "InChI=1S/C17H24N4O/c1-13-8-15(20-17(18)9-13)5-4-14-10-16(12-19-11-14)21(2)6-7-22-3/h8-12H,4-7H2,1-3H3,(H2,18,20)" W30 InChIKey InChI 1.03 PDIACSYIIWCGFI-UHFFFAOYSA-N W30 SMILES_CANONICAL CACTVS 3.385 "COCCN(C)c1cncc(CCc2cc(C)cc(N)n2)c1" W30 SMILES CACTVS 3.385 "COCCN(C)c1cncc(CCc2cc(C)cc(N)n2)c1" W30 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(c1)N)CCc2cc(cnc2)N(C)CCOC" W30 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(c1)N)CCc2cc(cnc2)N(C)CCOC" # 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 W30 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-[2-[5-[2-methoxyethyl(methyl)amino]pyridin-3-yl]ethyl]-4-methyl-pyridin-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 W30 "Create component" 2016-02-10 EBI W30 "Initial release" 2016-04-20 RCSB #