data_30M # _chem_comp.id 30M _chem_comp.name "N-[4-(1-oxo-1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indol-5-yl)butyl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H21 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-13 _chem_comp.pdbx_modified_date 2015-04-17 _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 299.368 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 30M _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 4QB3 _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 30M C2 C2 C 0 1 Y N N 24.575 51.209 -4.473 -1.672 0.913 -0.360 C2 30M 1 30M C3 C3 C 0 1 N N N 23.225 51.778 -4.638 -1.372 2.385 -0.498 C3 30M 2 30M C4 C4 C 0 1 N N N 22.896 51.820 -6.114 -2.685 3.143 -0.690 C4 30M 3 30M C6 C6 C 0 1 N N N 24.310 49.826 -6.494 -3.882 1.443 0.629 C6 30M 4 30M O20 O20 O 0 1 N N N 22.335 47.741 0.275 6.225 0.125 1.691 O20 30M 5 30M C19 C19 C 0 1 N N N 23.444 48.085 0.781 6.347 0.155 0.484 C19 30M 6 30M C22 C22 C 0 1 N N N 24.339 47.079 1.421 7.721 0.231 -0.131 C22 30M 7 30M N18 N18 N 0 1 N N N 23.827 49.346 0.761 5.256 0.122 -0.305 N18 30M 8 30M C17 C17 C 0 1 N N N 23.010 50.428 0.250 3.921 0.048 0.294 C17 30M 9 30M C16 C16 C 0 1 N N N 23.496 50.932 -1.095 2.866 0.023 -0.814 C16 30M 10 30M C15 C15 C 0 1 N N N 24.881 51.506 -1.049 1.471 -0.054 -0.189 C15 30M 11 30M C14 C14 C 0 1 N N N 25.311 52.254 -2.297 0.416 -0.080 -1.297 C14 30M 12 30M N1 N1 N 0 1 Y N N 25.431 51.383 -3.452 -0.919 -0.153 -0.698 N1 30M 13 30M C7 C7 C 0 1 Y N N 25.097 50.310 -5.348 -2.869 0.482 0.174 C7 30M 14 30M O21 O21 O 0 1 N N N 24.601 48.805 -7.140 -4.828 1.096 1.310 O21 30M 15 30M N5 N5 N 0 1 N N N 23.188 50.511 -6.740 -3.714 2.733 0.257 N5 30M 16 30M C8 C8 C 0 1 Y N N 26.360 49.895 -4.859 -2.840 -0.966 0.155 C8 30M 17 30M C9 C9 C 0 1 Y N N 26.555 50.578 -3.652 -1.582 -1.316 -0.400 C9 30M 18 30M C10 C10 C 0 1 Y N N 27.684 50.434 -2.864 -1.223 -2.651 -0.562 C10 30M 19 30M C11 C11 C 0 1 Y N N 28.650 49.540 -3.271 -2.142 -3.605 -0.161 C11 30M 20 30M C12 C12 C 0 1 Y N N 28.506 48.820 -4.480 -3.369 -3.264 0.380 C12 30M 21 30M C13 C13 C 0 1 Y N N 27.378 48.984 -5.286 -3.749 -1.945 0.557 C13 30M 22 30M H1 H1 H 0 1 N N N 23.199 52.797 -4.223 -0.873 2.742 0.403 H1 30M 23 30M H2 H2 H 0 1 N N N 22.491 51.149 -4.112 -0.726 2.546 -1.361 H2 30M 24 30M H3 H3 H 0 1 N N N 23.503 52.598 -6.600 -2.498 4.209 -0.567 H3 30M 25 30M H4 H4 H 0 1 N N N 21.829 52.054 -6.242 -3.050 2.965 -1.702 H4 30M 26 30M H5 H5 H 0 1 N N N 23.874 46.084 1.362 8.472 0.249 0.658 H5 30M 27 30M H6 H6 H 0 1 N N N 25.306 47.063 0.897 7.882 -0.640 -0.767 H6 30M 28 30M H7 H7 H 0 1 N N N 24.498 47.348 2.476 7.801 1.138 -0.730 H7 30M 29 30M H8 H8 H 0 1 N N N 24.734 49.569 1.119 5.354 0.146 -1.270 H8 30M 30 30M H9 H9 H 0 1 N N N 23.035 51.260 0.969 3.841 -0.859 0.893 H9 30M 31 30M H10 H10 H 0 1 N N N 21.976 50.069 0.140 3.759 0.919 0.929 H10 30M 32 30M H11 H11 H 0 1 N N N 22.806 51.714 -1.445 2.946 0.930 -1.413 H11 30M 33 30M H12 H12 H 0 1 N N N 23.490 50.092 -1.805 3.027 -0.848 -1.450 H12 30M 34 30M H13 H13 H 0 1 N N N 25.587 50.678 -0.888 1.391 -0.961 0.410 H13 30M 35 30M H14 H14 H 0 1 N N N 24.933 52.203 -0.200 1.310 0.817 0.447 H14 30M 36 30M H15 H15 H 0 1 N N N 26.287 52.725 -2.107 0.496 0.827 -1.896 H15 30M 37 30M H16 H16 H 0 1 N N N 24.565 53.032 -2.517 0.578 -0.950 -1.932 H16 30M 38 30M H17 H17 H 0 1 N N N 22.519 50.123 -7.373 -4.301 3.407 0.632 H17 30M 39 30M H18 H18 H 0 1 N N N 27.804 51.006 -1.956 -0.269 -2.930 -0.984 H18 30M 40 30M H19 H19 H 0 1 N N N 29.527 49.387 -2.660 -1.893 -4.650 -0.275 H19 30M 41 30M H20 H20 H 0 1 N N N 29.281 48.132 -4.784 -4.049 -4.050 0.677 H20 30M 42 30M H21 H21 H 0 1 N N N 27.276 48.436 -6.211 -4.707 -1.685 0.983 H21 30M 43 # 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 30M O21 C6 DOUB N N 1 30M N5 C6 SING N N 2 30M N5 C4 SING N N 3 30M C6 C7 SING N N 4 30M C4 C3 SING N N 5 30M C7 C8 SING Y N 6 30M C7 C2 DOUB Y N 7 30M C13 C8 DOUB Y N 8 30M C13 C12 SING Y N 9 30M C8 C9 SING Y N 10 30M C3 C2 SING N N 11 30M C12 C11 DOUB Y N 12 30M C2 N1 SING Y N 13 30M C9 N1 SING Y N 14 30M C9 C10 DOUB Y N 15 30M N1 C14 SING N N 16 30M C11 C10 SING Y N 17 30M C14 C15 SING N N 18 30M C16 C15 SING N N 19 30M C16 C17 SING N N 20 30M C17 N18 SING N N 21 30M O20 C19 DOUB N N 22 30M N18 C19 SING N N 23 30M C19 C22 SING N N 24 30M C3 H1 SING N N 25 30M C3 H2 SING N N 26 30M C4 H3 SING N N 27 30M C4 H4 SING N N 28 30M C22 H5 SING N N 29 30M C22 H6 SING N N 30 30M C22 H7 SING N N 31 30M N18 H8 SING N N 32 30M C17 H9 SING N N 33 30M C17 H10 SING N N 34 30M C16 H11 SING N N 35 30M C16 H12 SING N N 36 30M C15 H13 SING N N 37 30M C15 H14 SING N N 38 30M C14 H15 SING N N 39 30M C14 H16 SING N N 40 30M N5 H17 SING N N 41 30M C10 H18 SING N N 42 30M C11 H19 SING N N 43 30M C12 H20 SING N N 44 30M C13 H21 SING N N 45 # 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 30M SMILES ACDLabs 12.01 "O=C3c2c1c(cccc1)n(c2CCN3)CCCCNC(=O)C" 30M InChI InChI 1.03 "InChI=1S/C17H21N3O2/c1-12(21)18-9-4-5-11-20-14-7-3-2-6-13(14)16-15(20)8-10-19-17(16)22/h2-3,6-7H,4-5,8-11H2,1H3,(H,18,21)(H,19,22)" 30M InChIKey InChI 1.03 RYVLOOXFFIFQEN-UHFFFAOYSA-N 30M SMILES_CANONICAL CACTVS 3.385 "CC(=O)NCCCCn1c2CCNC(=O)c2c3ccccc13" 30M SMILES CACTVS 3.385 "CC(=O)NCCCCn1c2CCNC(=O)c2c3ccccc13" 30M SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)NCCCCn1c2ccccc2c3c1CCNC3=O" 30M SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)NCCCCn1c2ccccc2c3c1CCNC3=O" # 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 30M "SYSTEMATIC NAME" ACDLabs 12.01 "N-[4-(1-oxo-1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indol-5-yl)butyl]acetamide" 30M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[4-(1-oxidanylidene-3,4-dihydro-2H-pyrido[4,3-b]indol-5-yl)butyl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 30M "Create component" 2014-05-13 RCSB 30M "Initial release" 2015-04-22 RCSB #