data_LQQ # _chem_comp.id LQQ _chem_comp.name "6-ACETYL-8-CYCLOPENTYL-5-METHYL-2-[(5-PIPERAZIN-1-YLPYRIDIN-2-YL)AMINO]PYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H29 N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Palbociclib _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-11-28 _chem_comp.pdbx_modified_date 2021-03-01 _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 447.533 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LQQ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 2EUF _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 LQQ O01 O01 O 0 1 N N N 32.409 28.544 60.141 ? ? ? O01 LQQ 1 LQQ C02 C02 C 0 1 N N N 33.008 27.519 59.901 ? ? ? C02 LQQ 2 LQQ C01 C01 C 0 1 N N N 34.312 27.507 59.162 ? ? ? C01 LQQ 3 LQQ C03 C03 C 0 1 Y N N 32.415 26.212 60.339 ? ? ? C03 LQQ 4 LQQ C04 C04 C 0 1 Y N N 32.648 25.690 61.615 ? ? ? C04 LQQ 5 LQQ C05 C05 C 0 1 N N N 33.429 26.426 62.669 ? ? ? C05 LQQ 6 LQQ C06 C06 C 0 1 Y N N 31.929 24.460 62.005 ? ? ? C06 LQQ 7 LQQ C07 C07 C 0 1 Y N N 32.199 23.783 63.272 ? ? ? C07 LQQ 8 LQQ N01 N01 N 0 1 Y N N 31.588 22.626 63.542 ? ? ? N01 LQQ 9 LQQ C08 C08 C 0 1 Y N N 30.872 21.968 62.607 ? ? ? C08 LQQ 10 LQQ N02 N02 N 0 1 Y N N 30.703 22.501 61.354 ? ? ? N02 LQQ 11 LQQ C09 C09 C 0 1 Y N N 31.266 23.680 60.967 ? ? ? C09 LQQ 12 LQQ N03 N03 N 0 1 Y N N 31.070 24.230 59.741 ? ? ? N03 LQQ 13 LQQ C10 C10 C 0 1 N N N 30.295 23.475 58.739 ? ? ? C10 LQQ 14 LQQ C11 C11 C 0 1 N N N 29.213 24.268 58.015 ? ? ? C11 LQQ 15 LQQ C12 C12 C 0 1 N N N 29.287 23.872 56.536 ? ? ? C12 LQQ 16 LQQ C13 C13 C 0 1 N N N 30.506 22.955 56.332 ? ? ? C13 LQQ 17 LQQ C14 C14 C 0 1 N N N 31.252 22.945 57.665 ? ? ? C14 LQQ 18 LQQ C15 C15 C 0 1 Y N N 31.663 25.493 59.406 ? ? ? C15 LQQ 19 LQQ O02 O02 O 0 1 N N N 31.522 26.001 58.262 ? ? ? O02 LQQ 20 LQQ N04 N04 N 0 1 N N N 30.350 20.776 63.017 ? ? ? N04 LQQ 21 LQQ C16 C16 C 0 1 Y N N 29.666 19.861 62.288 ? ? ? C16 LQQ 22 LQQ N05 N05 N 0 1 Y N N 29.514 18.617 62.801 ? ? ? N05 LQQ 23 LQQ C17 C17 C 0 1 Y N N 28.844 17.671 62.133 ? ? ? C17 LQQ 24 LQQ C18 C18 C 0 1 Y N N 28.280 17.946 60.887 ? ? ? C18 LQQ 25 LQQ C19 C19 C 0 1 Y N N 28.424 19.220 60.347 ? ? ? C19 LQQ 26 LQQ C20 C20 C 0 1 Y N N 29.117 20.184 61.052 ? ? ? C20 LQQ 27 LQQ N06 N06 N 0 1 N N N 27.571 16.953 60.174 ? ? ? N06 LQQ 28 LQQ C21 C21 C 0 1 N N N 28.466 15.800 59.906 ? ? ? C21 LQQ 29 LQQ C22 C22 C 0 1 N N N 27.712 14.683 59.189 ? ? ? C22 LQQ 30 LQQ N07 N07 N 0 1 N N N 27.044 15.196 58.003 ? ? ? N07 LQQ 31 LQQ C23 C23 C 0 1 N N N 26.341 16.476 58.025 ? ? ? C23 LQQ 32 LQQ C24 C24 C 0 1 N N N 26.986 17.526 58.933 ? ? ? C24 LQQ 33 LQQ H011 1H01 H 0 0 N N N 34.880 26.606 59.436 ? ? ? H011 LQQ 34 LQQ H012 2H01 H 0 0 N N N 34.893 28.402 59.429 ? ? ? H012 LQQ 35 LQQ H013 3H01 H 0 0 N N N 34.120 27.504 58.079 ? ? ? H013 LQQ 36 LQQ H051 1H05 H 0 0 N N N 33.464 25.822 63.588 ? ? ? H051 LQQ 37 LQQ H052 2H05 H 0 0 N N N 32.941 27.389 62.881 ? ? ? H052 LQQ 38 LQQ H053 3H05 H 0 0 N N N 34.453 26.606 62.309 ? ? ? H053 LQQ 39 LQQ H1 H1 H 0 1 N N N 32.887 24.215 63.984 ? ? ? H1 LQQ 40 LQQ H10 H10 H 0 1 N N N 29.788 22.684 59.311 ? ? ? H10 LQQ 41 LQQ H111 1H11 H 0 0 N N N 29.368 25.350 58.140 ? ? ? H111 LQQ 42 LQQ H112 2H11 H 0 0 N N N 28.222 24.027 58.427 ? ? ? H112 LQQ 43 LQQ H121 1H12 H 0 0 N N N 29.387 24.772 55.912 ? ? ? H121 LQQ 44 LQQ H122 2H12 H 0 0 N N N 28.369 23.339 56.248 ? ? ? H122 LQQ 45 LQQ H131 1H13 H 0 0 N N N 31.148 23.316 55.515 ? ? ? H131 LQQ 46 LQQ H132 2H13 H 0 0 N N N 30.186 21.939 56.059 ? ? ? H132 LQQ 47 LQQ H141 1H14 H 0 0 N N N 31.582 21.925 57.913 ? ? ? H141 LQQ 48 LQQ H142 2H14 H 0 0 N N N 32.143 23.587 57.604 ? ? ? H142 LQQ 49 LQQ H04 H04 H 0 1 N N N 30.490 20.548 63.980 ? ? ? H04 LQQ 50 LQQ H17 H17 H 0 1 N N N 28.739 16.686 62.562 ? ? ? H17 LQQ 51 LQQ H19 H19 H 0 1 N N N 27.997 19.453 59.383 ? ? ? H19 LQQ 52 LQQ H20 H20 H 0 1 N N N 29.231 21.179 60.647 ? ? ? H20 LQQ 53 LQQ H211 1H21 H 0 0 N N N 28.841 15.414 60.865 ? ? ? H211 LQQ 54 LQQ H212 2H21 H 0 0 N N N 29.301 16.134 59.272 ? ? ? H212 LQQ 55 LQQ H221 1H22 H 0 0 N N N 26.955 14.270 59.872 ? ? ? H221 LQQ 56 LQQ H222 2H22 H 0 0 N N N 28.426 13.901 58.890 ? ? ? H222 LQQ 57 LQQ H07 H07 H 0 1 N N N 27.758 15.290 57.309 ? ? ? H07 LQQ 58 LQQ H231 1H23 H 0 0 N N N 25.334 16.282 58.424 ? ? ? H231 LQQ 59 LQQ H232 2H23 H 0 0 N N N 26.329 16.875 57.000 ? ? ? H232 LQQ 60 LQQ H241 1H24 H 0 0 N N N 27.808 17.988 58.367 ? ? ? H241 LQQ 61 LQQ H242 2H24 H 0 0 N N N 26.212 18.252 59.222 ? ? ? H242 LQQ 62 # # 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 LQQ O01 C02 DOUB N N 1 LQQ C02 C01 SING N N 2 LQQ C02 C03 SING N N 3 LQQ C01 H011 SING N N 4 LQQ C01 H012 SING N N 5 LQQ C01 H013 SING N N 6 LQQ C03 C04 DOUB Y N 7 LQQ C03 C15 SING Y N 8 LQQ C04 C05 SING N N 9 LQQ C04 C06 SING Y N 10 LQQ C05 H051 SING N N 11 LQQ C05 H052 SING N N 12 LQQ C05 H053 SING N N 13 LQQ C06 C07 SING Y N 14 LQQ C06 C09 DOUB Y N 15 LQQ C07 N01 DOUB Y N 16 LQQ C07 H1 SING N N 17 LQQ N01 C08 SING Y N 18 LQQ C08 N02 DOUB Y N 19 LQQ C08 N04 SING N N 20 LQQ N02 C09 SING Y N 21 LQQ C09 N03 SING Y N 22 LQQ N03 C10 SING N N 23 LQQ N03 C15 SING Y N 24 LQQ C10 C11 SING N N 25 LQQ C10 C14 SING N N 26 LQQ C10 H10 SING N N 27 LQQ C11 C12 SING N N 28 LQQ C11 H111 SING N N 29 LQQ C11 H112 SING N N 30 LQQ C12 C13 SING N N 31 LQQ C12 H121 SING N N 32 LQQ C12 H122 SING N N 33 LQQ C13 C14 SING N N 34 LQQ C13 H131 SING N N 35 LQQ C13 H132 SING N N 36 LQQ C14 H141 SING N N 37 LQQ C14 H142 SING N N 38 LQQ C15 O02 DOUB N N 39 LQQ N04 C16 SING N N 40 LQQ N04 H04 SING N N 41 LQQ C16 N05 DOUB Y N 42 LQQ C16 C20 SING Y N 43 LQQ N05 C17 SING Y N 44 LQQ C17 C18 DOUB Y N 45 LQQ C17 H17 SING N N 46 LQQ C18 C19 SING Y N 47 LQQ C18 N06 SING N N 48 LQQ C19 C20 DOUB Y N 49 LQQ C19 H19 SING N N 50 LQQ C20 H20 SING N N 51 LQQ N06 C21 SING N N 52 LQQ N06 C24 SING N N 53 LQQ C21 C22 SING N N 54 LQQ C21 H211 SING N N 55 LQQ C21 H212 SING N N 56 LQQ C22 N07 SING N N 57 LQQ C22 H221 SING N N 58 LQQ C22 H222 SING N N 59 LQQ N07 C23 SING N N 60 LQQ N07 H07 SING N N 61 LQQ C23 C24 SING N N 62 LQQ C23 H231 SING N N 63 LQQ C23 H232 SING N N 64 LQQ C24 H241 SING N N 65 LQQ C24 H242 SING N N 66 # # 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 LQQ SMILES ACDLabs 10.04 "O=C2N(c1nc(ncc1C(=C2C(=O)C)C)Nc3ncc(cc3)N4CCNCC4)C5CCCC5" LQQ SMILES_CANONICAL CACTVS 3.341 "CC(=O)C1=C(C)c2cnc(Nc3ccc(cn3)N4CCNCC4)nc2N(C5CCCC5)C1=O" LQQ SMILES CACTVS 3.341 "CC(=O)C1=C(C)c2cnc(Nc3ccc(cn3)N4CCNCC4)nc2N(C5CCCC5)C1=O" LQQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=C(C(=O)N(c2c1cnc(n2)Nc3ccc(cn3)N4CCNCC4)C5CCCC5)C(=O)C" LQQ SMILES "OpenEye OEToolkits" 1.5.0 "CC1=C(C(=O)N(c2c1cnc(n2)Nc3ccc(cn3)N4CCNCC4)C5CCCC5)C(=O)C" LQQ InChI InChI 1.03 "InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29)" LQQ InChIKey InChI 1.03 AHJRHEGDXFFMBM-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 LQQ "SYSTEMATIC NAME" ACDLabs 10.04 "6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrido[2,3-d]pyrimidin-7(8H)-one" LQQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "8-cyclopentyl-6-ethanoyl-5-methyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrido[6,5-d]pyrimidin-7-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 LQQ "Create component" 2005-11-28 RCSB LQQ "Modify descriptor" 2011-06-04 RCSB LQQ "Modify synonyms" 2016-08-03 RCSB LQQ "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LQQ _pdbx_chem_comp_synonyms.name Palbociclib _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##