data_SNX # _chem_comp.id SNX _chem_comp.name "2-[(2-methoxyethyl)amino]-4-(4-oxo-1,2,3,4-tetrahydro-9H-carbazol-9-yl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H23 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-05-05 _chem_comp.pdbx_modified_date 2011-06-04 _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 377.436 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SNX _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 3D0B _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 SNX O23 O23 O 0 1 N N N -1.874 -10.769 -25.739 -4.755 1.393 0.650 O23 SNX 1 SNX C21 C21 C 0 1 N N N -1.531 -11.325 -24.703 -3.822 2.041 1.083 C21 SNX 2 SNX N22 N22 N 0 1 N N N -2.414 -11.826 -23.838 -4.050 3.189 1.752 N22 SNX 3 SNX C18 C18 C 0 1 Y N N -0.063 -11.539 -24.488 -2.442 1.568 0.883 C18 SNX 4 SNX C17 C17 C 0 1 Y N N 0.381 -12.595 -23.697 -1.362 2.369 1.269 C17 SNX 5 SNX C16 C16 C 0 1 Y N N 1.753 -12.812 -23.535 -0.074 1.924 1.081 C16 SNX 6 SNX C19 C19 C 0 1 Y N N 0.927 -10.679 -25.181 -2.204 0.308 0.308 C19 SNX 7 SNX N24 N24 N 0 1 N N N 0.527 -9.641 -25.981 -3.270 -0.496 -0.074 N24 SNX 8 SNX C25 C25 C 0 1 N N N 1.485 -8.787 -26.683 -3.024 -1.856 -0.561 C25 SNX 9 SNX C26 C26 C 0 1 N N N 0.809 -7.751 -27.581 -4.356 -2.521 -0.912 C26 SNX 10 SNX O27 O27 O 0 1 N N N -0.176 -7.050 -26.817 -4.959 -1.831 -2.008 O27 SNX 11 SNX C28 C28 C 0 1 N N N -0.129 -5.633 -26.962 -6.215 -2.375 -2.418 C28 SNX 12 SNX C20 C20 C 0 1 Y N N 2.279 -10.969 -24.968 -0.901 -0.128 0.123 C20 SNX 13 SNX C15 C15 C 0 1 Y N N 2.735 -12.011 -24.149 0.162 0.678 0.505 C15 SNX 14 SNX N7 N7 N 0 1 Y N N 4.056 -12.238 -24.070 1.473 0.236 0.316 N7 SNX 15 SNX C1 C1 C 0 1 Y N N 4.986 -11.371 -23.605 2.037 -0.858 0.953 C1 SNX 16 SNX C6 C6 C 0 1 Y N N 4.957 -10.125 -22.982 1.541 -1.771 1.876 C6 SNX 17 SNX C5 C5 C 0 1 Y N N 6.185 -9.560 -22.596 2.349 -2.783 2.349 C5 SNX 18 SNX C4 C4 C 0 1 Y N N 7.413 -10.197 -22.809 3.660 -2.900 1.912 C4 SNX 19 SNX C3 C3 C 0 1 Y N N 7.509 -11.446 -23.423 4.170 -2.004 0.998 C3 SNX 20 SNX C8 C8 C 0 1 Y N N 4.522 -13.367 -24.649 2.365 0.810 -0.514 C8 SNX 21 SNX C13 C13 C 0 1 N N N 3.830 -14.550 -25.288 2.185 2.006 -1.420 C13 SNX 22 SNX C12 C12 C 0 1 N N N 4.856 -15.458 -25.986 3.165 1.866 -2.591 C12 SNX 23 SNX C11 C11 C 0 1 N N N 6.198 -15.665 -25.285 4.597 1.715 -2.076 C11 SNX 24 SNX C10 C10 C 0 1 N N N 6.893 -14.366 -24.949 4.705 0.488 -1.197 C10 SNX 25 SNX O14 O14 O 0 1 N N N 8.095 -14.216 -25.067 5.733 -0.156 -1.139 O14 SNX 26 SNX C9 C9 C 0 1 Y N N 5.972 -13.298 -24.490 3.565 0.118 -0.443 C9 SNX 27 SNX C2 C2 C 0 1 Y N N 6.311 -12.031 -23.822 3.367 -0.977 0.510 C2 SNX 28 SNX HN22 HN22 H 0 0 N N N -1.978 -12.247 -23.043 -4.960 3.498 1.887 HN22 SNX 29 SNX HN2A HN2A H 0 0 N N N -3.404 -11.785 -23.970 -3.306 3.705 2.097 HN2A SNX 30 SNX H17 H17 H 0 1 N N N -0.332 -13.244 -23.210 -1.540 3.336 1.715 H17 SNX 31 SNX H16 H16 H 0 1 N N N 2.074 -13.632 -22.910 0.758 2.545 1.380 H16 SNX 32 SNX HN24 HN24 H 0 0 N N N -0.034 -10.057 -26.697 -4.177 -0.158 -0.019 HN24 SNX 33 SNX H25 H25 H 0 1 N N N 2.089 -8.255 -25.933 -2.393 -1.816 -1.449 H25 SNX 34 SNX H25A H25A H 0 0 N N N 2.099 -9.435 -27.326 -2.522 -2.434 0.215 H25A SNX 35 SNX H26 H26 H 0 1 N N N 1.560 -7.041 -27.958 -4.181 -3.561 -1.189 H26 SNX 36 SNX H26A H26A H 0 0 N N N 0.331 -8.253 -28.435 -5.020 -2.482 -0.048 H26A SNX 37 SNX H28 H28 H 0 1 N N N -0.117 -5.162 -25.968 -6.079 -3.411 -2.726 H28 SNX 38 SNX H28A H28A H 0 0 N N N 0.781 -5.351 -27.512 -6.918 -2.333 -1.586 H28A SNX 39 SNX H28B H28B H 0 0 N N N -1.015 -5.292 -27.518 -6.607 -1.796 -3.254 H28B SNX 40 SNX H20 H20 H 0 1 N N N 3.015 -10.354 -25.464 -0.713 -1.096 -0.318 H20 SNX 41 SNX H6 H6 H 0 1 N N N 4.024 -9.611 -22.802 0.521 -1.689 2.223 H6 SNX 42 SNX H5 H5 H 0 1 N N N 6.181 -8.593 -22.115 1.959 -3.489 3.066 H5 SNX 43 SNX H4 H4 H 0 1 N N N 8.318 -9.704 -22.487 4.284 -3.696 2.290 H4 SNX 44 SNX H3 H3 H 0 1 N N N 8.461 -11.932 -23.580 5.192 -2.099 0.660 H3 SNX 45 SNX H13 H13 H 0 1 N N N 3.308 -15.126 -24.510 1.163 2.032 -1.796 H13 SNX 46 SNX H13A H13A H 0 0 N N N 3.111 -14.183 -26.035 2.399 2.921 -0.868 H13A SNX 47 SNX H12 H12 H 0 1 N N N 4.391 -16.450 -26.087 2.900 0.987 -3.179 H12 SNX 48 SNX H12A H12A H 0 0 N N N 5.100 -14.946 -26.928 3.101 2.753 -3.221 H12A SNX 49 SNX H11 H11 H 0 1 N N N 6.018 -16.214 -24.349 5.277 1.614 -2.922 H11 SNX 50 SNX H11A H11A H 0 0 N N N 6.850 -16.221 -25.974 4.869 2.599 -1.499 H11A SNX 51 # 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 SNX O23 C21 DOUB N N 1 SNX C21 N22 SING N N 2 SNX C21 C18 SING N N 3 SNX C18 C17 DOUB Y N 4 SNX C18 C19 SING Y N 5 SNX C17 C16 SING Y N 6 SNX C16 C15 DOUB Y N 7 SNX C19 N24 SING N N 8 SNX C19 C20 DOUB Y N 9 SNX N24 C25 SING N N 10 SNX C25 C26 SING N N 11 SNX C26 O27 SING N N 12 SNX O27 C28 SING N N 13 SNX C20 C15 SING Y N 14 SNX C15 N7 SING Y N 15 SNX N7 C1 SING Y N 16 SNX N7 C8 SING Y N 17 SNX C1 C6 DOUB Y N 18 SNX C1 C2 SING Y N 19 SNX C6 C5 SING Y N 20 SNX C5 C4 DOUB Y N 21 SNX C4 C3 SING Y N 22 SNX C3 C2 DOUB Y N 23 SNX C8 C13 SING N N 24 SNX C8 C9 DOUB Y N 25 SNX C13 C12 SING N N 26 SNX C12 C11 SING N N 27 SNX C11 C10 SING N N 28 SNX C10 O14 DOUB N N 29 SNX C10 C9 SING N N 30 SNX C9 C2 SING Y N 31 SNX N22 HN22 SING N N 32 SNX N22 HN2A SING N N 33 SNX C17 H17 SING N N 34 SNX C16 H16 SING N N 35 SNX N24 HN24 SING N N 36 SNX C25 H25 SING N N 37 SNX C25 H25A SING N N 38 SNX C26 H26 SING N N 39 SNX C26 H26A SING N N 40 SNX C28 H28 SING N N 41 SNX C28 H28A SING N N 42 SNX C28 H28B SING N N 43 SNX C20 H20 SING N N 44 SNX C6 H6 SING N N 45 SNX C5 H5 SING N N 46 SNX C4 H4 SING N N 47 SNX C3 H3 SING N N 48 SNX C13 H13 SING N N 49 SNX C13 H13A SING N N 50 SNX C12 H12 SING N N 51 SNX C12 H12A SING N N 52 SNX C11 H11 SING N N 53 SNX C11 H11A SING N N 54 # 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 SNX SMILES ACDLabs 10.04 "O=C(N)c1ccc(cc1NCCOC)n3c4c(c2C(=O)CCCc23)cccc4" SNX SMILES_CANONICAL CACTVS 3.341 "COCCNc1cc(ccc1C(N)=O)n2c3CCCC(=O)c3c4ccccc24" SNX SMILES CACTVS 3.341 "COCCNc1cc(ccc1C(N)=O)n2c3CCCC(=O)c3c4ccccc24" SNX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COCCNc1cc(ccc1C(=O)N)n2c3ccccc3c4c2CCCC4=O" SNX SMILES "OpenEye OEToolkits" 1.5.0 "COCCNc1cc(ccc1C(=O)N)n2c3ccccc3c4c2CCCC4=O" SNX InChI InChI 1.03 "InChI=1S/C22H23N3O3/c1-28-12-11-24-17-13-14(9-10-15(17)22(23)27)25-18-6-3-2-5-16(18)21-19(25)7-4-8-20(21)26/h2-3,5-6,9-10,13,24H,4,7-8,11-12H2,1H3,(H2,23,27)" SNX InChIKey InChI 1.03 XQKFKSJUBJPOLY-UHFFFAOYSA-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 SNX "SYSTEMATIC NAME" ACDLabs 10.04 "2-[(2-methoxyethyl)amino]-4-(4-oxo-1,2,3,4-tetrahydro-9H-carbazol-9-yl)benzamide" SNX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(2-methoxyethylamino)-4-(4-oxo-2,3-dihydro-1H-carbazol-9-yl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SNX "Create component" 2008-05-05 RCSB SNX "Modify aromatic_flag" 2011-06-04 RCSB SNX "Modify descriptor" 2011-06-04 RCSB #