data_Y17 # _chem_comp.id Y17 _chem_comp.name "5-{2-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]ethyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 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 2019-07-12 _chem_comp.pdbx_modified_date 2019-11-22 _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 311.378 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Y17 _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 6PS9 _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 Y17 C01 C1 C 0 1 N N N 13.170 3.076 -1.720 6.328 -0.385 -1.357 C01 Y17 1 Y17 C03 C2 C 0 1 N N N 14.524 4.617 -0.130 4.860 0.500 0.441 C03 Y17 2 Y17 C04 C3 C 0 1 N N N 14.253 5.898 0.646 3.422 0.400 0.900 C04 Y17 3 Y17 C05 C4 C 0 1 N N R 12.751 5.930 0.715 2.875 -0.844 0.162 C05 Y17 4 Y17 C06 C5 C 0 1 N N N 12.222 7.404 0.777 1.421 -0.633 -0.264 C06 Y17 5 Y17 C07 C6 C 0 1 N N N 12.408 8.121 2.107 0.533 -0.538 0.979 C07 Y17 6 Y17 C09 C7 C 0 1 Y N N 10.957 6.568 3.573 -1.766 -1.351 0.326 C09 Y17 7 Y17 C10 C8 C 0 1 Y N N 9.734 6.512 2.843 -1.672 -2.737 0.382 C10 Y17 8 Y17 C11 C9 C 0 1 Y N N 8.707 5.726 3.342 -2.768 -3.516 0.084 C11 Y17 9 Y17 C12 C10 C 0 1 Y N N 8.861 4.998 4.540 -3.973 -2.928 -0.275 C12 Y17 10 Y17 C13 C11 C 0 1 Y N N 10.057 5.065 5.258 -4.087 -1.558 -0.338 C13 Y17 11 Y17 C14 C12 C 0 1 Y N N 11.135 5.861 4.775 -2.988 -0.754 -0.039 C14 Y17 12 Y17 C15 C13 C 0 1 Y N N 12.502 6.146 5.216 -2.746 0.684 0.001 C15 Y17 13 Y17 C16 C14 C 0 1 Y N N 13.070 7.000 4.297 -1.434 0.864 0.374 C16 Y17 14 Y17 C17 C15 C 0 1 N N N 14.468 7.506 4.426 -0.852 2.250 0.510 C17 Y17 15 Y17 C18 C16 C 0 1 N N N 14.925 7.516 5.879 -1.576 3.187 -0.458 C18 Y17 16 Y17 C20 C17 C 0 1 N N N 13.247 5.698 6.372 -3.623 1.829 -0.275 C20 Y17 17 Y17 C22 C18 C 0 1 N N N 12.347 5.163 -0.600 3.806 -0.916 -1.068 C22 Y17 18 Y17 N02 N1 N 0 1 N N N 13.412 4.238 -0.824 5.048 -0.250 -0.658 N02 Y17 19 Y17 N08 N2 N 0 1 Y N N 12.161 7.261 3.293 -0.859 -0.335 0.571 N08 Y17 20 Y17 N19 N3 N 0 1 N N N 14.472 6.327 6.656 -3.024 3.036 -0.412 N19 Y17 21 Y17 O21 O1 O 0 1 N N N 12.892 4.759 7.092 -4.828 1.699 -0.375 O21 Y17 22 Y17 O23 O2 O 0 1 N N N 15.565 3.971 -0.152 5.717 1.165 0.984 O23 Y17 23 Y17 H013 H1 H 0 0 N N N 14.083 2.466 -1.785 6.409 0.387 -2.122 H013 Y17 24 Y17 H011 H2 H 0 0 N N N 12.350 2.465 -1.315 7.145 -0.276 -0.643 H011 Y17 25 Y17 H012 H3 H 0 0 N N N 12.898 3.437 -2.723 6.384 -1.368 -1.826 H012 Y17 26 Y17 H041 H4 H 0 0 N N N 14.696 5.854 1.652 3.374 0.255 1.979 H041 Y17 27 Y17 H042 H5 H 0 0 N N N 14.644 6.776 0.112 2.865 1.291 0.609 H042 Y17 28 Y17 H051 H6 H 0 0 N N N 12.393 5.371 1.592 2.972 -1.738 0.779 H051 Y17 29 Y17 H062 H7 H 0 0 N N N 12.749 7.984 0.005 1.341 0.290 -0.839 H062 Y17 30 Y17 H061 H8 H 0 0 N N N 11.146 7.386 0.551 1.096 -1.473 -0.879 H061 Y17 31 Y17 H071 H9 H 0 0 N N N 13.442 8.494 2.158 0.613 -1.460 1.554 H071 Y17 32 Y17 H072 H10 H 0 0 N N N 11.710 8.970 2.143 0.858 0.302 1.593 H072 Y17 33 Y17 H101 H11 H 0 0 N N N 9.611 7.067 1.925 -0.738 -3.204 0.660 H101 Y17 34 Y17 H111 H12 H 0 0 N N N 7.772 5.670 2.804 -2.690 -4.592 0.130 H111 Y17 35 Y17 H121 H13 H 0 0 N N N 8.050 4.385 4.904 -4.826 -3.550 -0.506 H121 Y17 36 Y17 H131 H14 H 0 0 N N N 10.165 4.513 6.180 -5.027 -1.106 -0.619 H131 Y17 37 Y17 H172 H15 H 0 0 N N N 15.139 6.856 3.845 -0.989 2.605 1.531 H172 Y17 38 Y17 H171 H16 H 0 0 N N N 14.515 8.531 4.029 0.210 2.226 0.269 H171 Y17 39 Y17 H182 H17 H 0 0 N N N 16.024 7.545 5.897 -1.321 4.217 -0.208 H182 Y17 40 Y17 H181 H18 H 0 0 N N N 14.526 8.420 6.363 -1.232 2.978 -1.472 H181 Y17 41 Y17 H221 H19 H 0 0 N N N 12.257 5.862 -1.444 4.005 -1.955 -1.330 H221 Y17 42 Y17 H222 H20 H 0 0 N N N 11.394 4.631 -0.461 3.357 -0.394 -1.912 H222 Y17 43 Y17 H191 H21 H 0 0 N N N 15.049 5.971 7.391 -3.579 3.828 -0.482 H191 Y17 44 # # 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 Y17 C01 N02 SING N N 1 Y17 N02 C22 SING N N 2 Y17 N02 C03 SING N N 3 Y17 C22 C05 SING N N 4 Y17 O23 C03 DOUB N N 5 Y17 C03 C04 SING N N 6 Y17 C04 C05 SING N N 7 Y17 C05 C06 SING N N 8 Y17 C06 C07 SING N N 9 Y17 C07 N08 SING N N 10 Y17 C10 C11 DOUB Y N 11 Y17 C10 C09 SING Y N 12 Y17 N08 C09 SING Y N 13 Y17 N08 C16 SING Y N 14 Y17 C11 C12 SING Y N 15 Y17 C09 C14 DOUB Y N 16 Y17 C16 C17 SING N N 17 Y17 C16 C15 DOUB Y N 18 Y17 C17 C18 SING N N 19 Y17 C12 C13 DOUB Y N 20 Y17 C14 C15 SING Y N 21 Y17 C14 C13 SING Y N 22 Y17 C15 C20 SING N N 23 Y17 C18 N19 SING N N 24 Y17 C20 N19 SING N N 25 Y17 C20 O21 DOUB N N 26 Y17 C01 H013 SING N N 27 Y17 C01 H011 SING N N 28 Y17 C01 H012 SING N N 29 Y17 C04 H041 SING N N 30 Y17 C04 H042 SING N N 31 Y17 C05 H051 SING N N 32 Y17 C06 H062 SING N N 33 Y17 C06 H061 SING N N 34 Y17 C07 H071 SING N N 35 Y17 C07 H072 SING N N 36 Y17 C10 H101 SING N N 37 Y17 C11 H111 SING N N 38 Y17 C12 H121 SING N N 39 Y17 C13 H131 SING N N 40 Y17 C17 H172 SING N N 41 Y17 C17 H171 SING N N 42 Y17 C18 H182 SING N N 43 Y17 C18 H181 SING N N 44 Y17 C22 H221 SING N N 45 Y17 C22 H222 SING N N 46 Y17 N19 H191 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 Y17 SMILES ACDLabs 12.01 "CN4C(CC(CCn3c1c(cccc1)c2C(NCCc23)=O)C4)=O" Y17 InChI InChI 1.03 "InChI=1S/C18H21N3O2/c1-20-11-12(10-16(20)22)7-9-21-14-5-3-2-4-13(14)17-15(21)6-8-19-18(17)23/h2-5,12H,6-11H2,1H3,(H,19,23)/t12-/m1/s1" Y17 InChIKey InChI 1.03 XRGIYTXHLNRAGY-GFCCVEGCSA-N Y17 SMILES_CANONICAL CACTVS 3.385 "CN1C[C@H](CCn2c3CCNC(=O)c3c4ccccc24)CC1=O" Y17 SMILES CACTVS 3.385 "CN1C[CH](CCn2c3CCNC(=O)c3c4ccccc24)CC1=O" Y17 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1C[C@@H](CC1=O)CCn2c3ccccc3c4c2CCNC4=O" Y17 SMILES "OpenEye OEToolkits" 2.0.7 "CN1CC(CC1=O)CCn2c3ccccc3c4c2CCNC4=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 Y17 "SYSTEMATIC NAME" ACDLabs 12.01 "5-{2-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]ethyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one" Y17 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-[2-[(3~{R})-1-methyl-5-oxidanylidene-pyrrolidin-3-yl]ethyl]-3,4-dihydro-2~{H}-pyrido[4,3-b]indol-1-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 Y17 "Create component" 2019-07-12 RCSB Y17 "Initial release" 2019-11-27 RCSB ##