data_7PP # _chem_comp.id 7PP _chem_comp.name ;5-{2-amino-4-chloro-7-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-methylpent-4-yn-2 -ol ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H24 Cl N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms EC44 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-06-25 _chem_comp.pdbx_modified_date 2020-06-17 _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 413.901 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7PP _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 3NMQ _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 7PP CL CL CL 0 0 N N N -1.118 9.211 28.090 -3.140 2.775 1.059 CL 7PP 1 7PP C1 C1 C 0 1 Y N N -0.682 9.863 26.428 -1.543 2.835 0.382 C1 7PP 2 7PP N5 N5 N 0 1 Y N N -1.625 10.439 25.697 -0.830 3.949 0.427 N5 7PP 3 7PP C21 C21 C 0 1 Y N N -1.370 10.978 24.503 0.392 4.002 -0.088 C21 7PP 4 7PP N4 N4 N 0 1 N N N -2.386 11.528 23.831 1.096 5.192 -0.015 N4 7PP 5 7PP N3 N3 N 0 1 Y N N -0.144 11.012 23.978 0.961 2.960 -0.669 N3 7PP 6 7PP C20 C20 C 0 1 Y N N 0.846 10.472 24.661 0.315 1.800 -0.758 C20 7PP 7 7PP C2 C2 C 0 1 Y N N 0.585 9.895 25.890 -0.982 1.708 -0.217 C2 7PP 8 7PP N1 N1 N 0 1 Y N N 2.151 10.375 24.369 0.626 0.575 -1.285 N1 7PP 9 7PP C11 C11 C 0 1 N N N 2.784 10.904 23.176 1.893 0.244 -1.942 C11 7PP 10 7PP C12 C12 C 0 1 Y N N 3.828 11.942 23.632 2.910 -0.152 -0.902 C12 7PP 11 7PP C18 C18 C 0 1 Y N N 3.523 13.215 24.152 3.021 -1.475 -0.528 C18 7PP 12 7PP C19 C19 C 0 1 N N N 2.103 13.751 24.291 2.135 -2.523 -1.151 C19 7PP 13 7PP C16 C16 C 0 1 Y N N 4.589 14.076 24.510 3.964 -1.829 0.434 C16 7PP 14 7PP O2 O2 O 0 1 N N N 4.327 15.338 24.982 4.105 -3.121 0.828 O2 7PP 15 7PP C17 C17 C 0 1 N N N 4.647 15.670 26.320 5.036 -3.924 0.101 C17 7PP 16 7PP C14 C14 C 0 1 Y N N 5.919 13.660 24.350 4.760 -0.825 0.980 C14 7PP 17 7PP C15 C15 C 0 1 N N N 7.092 14.548 24.725 5.797 -1.155 2.023 C15 7PP 18 7PP C13 C13 C 0 1 Y N N 6.155 12.398 23.849 4.588 0.475 0.552 C13 7PP 19 7PP N2 N2 N 0 1 Y N N 5.128 11.593 23.524 3.686 0.771 -0.366 N2 7PP 20 7PP C10 C10 C 0 1 Y N N 2.786 9.713 25.337 -0.414 -0.296 -1.111 C10 7PP 21 7PP C3 C3 C 0 1 Y N N 1.821 9.455 26.266 -1.430 0.329 -0.464 C3 7PP 22 7PP C4 C4 C 0 1 N N N 2.059 8.812 27.412 -2.690 -0.242 -0.092 C4 7PP 23 7PP C5 C5 C 0 1 N N N 2.323 8.170 28.351 -3.723 -0.710 0.212 C5 7PP 24 7PP C6 C6 C 0 1 N N N 2.762 7.406 29.537 -5.017 -1.297 0.594 C6 7PP 25 7PP C7 C7 C 0 1 N N N 2.061 6.064 29.807 -5.067 -2.758 0.145 C7 7PP 26 7PP C9 C9 C 0 1 N N N 2.585 5.470 31.122 -3.936 -3.538 0.818 C9 7PP 27 7PP C8 C8 C 0 1 N N N 2.268 5.039 28.702 -6.413 -3.368 0.542 C8 7PP 28 7PP O1 O1 O 0 1 N N N 0.644 6.268 29.967 -4.914 -2.826 -1.274 O1 7PP 29 7PP HN4 HN4 H 0 1 N N N -3.226 11.441 24.366 0.695 5.968 0.408 HN4 7PP 30 7PP HN4A HN4A H 0 0 N N N -2.193 12.496 23.669 1.991 5.250 -0.386 HN4A 7PP 31 7PP H11 H11 H 0 1 N N N 3.274 10.094 22.615 1.739 -0.585 -2.633 H11 7PP 32 7PP H11A H11A H 0 0 N N N 2.034 11.380 22.527 2.256 1.113 -2.492 H11A 7PP 33 7PP H19 H19 H 0 1 N N N 1.713 13.503 25.289 2.619 -2.926 -2.040 H19 7PP 34 7PP H19A H19A H 0 0 N N N 2.109 14.843 24.161 1.964 -3.326 -0.435 H19A 7PP 35 7PP H19B H19B H 0 0 N N N 1.462 13.294 23.523 1.181 -2.073 -1.428 H19B 7PP 36 7PP H17 H17 H 0 1 N N N 4.367 16.716 26.516 4.736 -3.969 -0.947 H17 7PP 37 7PP H17A H17A H 0 0 N N N 4.095 15.009 27.004 6.031 -3.485 0.176 H17A 7PP 38 7PP H17B H17B H 0 0 N N N 5.728 15.543 26.481 5.051 -4.931 0.518 H17B 7PP 39 7PP H15 H15 H 0 1 N N N 7.363 14.373 25.777 6.744 -1.384 1.535 H15 7PP 40 7PP H15A H15A H 0 0 N N N 7.951 14.311 24.080 5.928 -0.300 2.687 H15A 7PP 41 7PP H15B H15B H 0 0 N N N 6.811 15.603 24.589 5.468 -2.017 2.602 H15B 7PP 42 7PP H13 H13 H 0 1 N N N 7.170 12.054 23.717 5.200 1.260 0.970 H13 7PP 43 7PP H10 H10 H 0 1 N N N 3.831 9.442 25.377 -0.424 -1.327 -1.436 H10 7PP 44 7PP H6 H6 H 0 1 N N N 3.832 7.188 29.401 -5.135 -1.245 1.677 H6 7PP 45 7PP H6A H6A H 0 1 N N N 2.583 8.044 30.415 -5.824 -0.741 0.115 H6A 7PP 46 7PP H9 H9 H 0 1 N N N 2.084 4.510 31.316 -4.053 -3.486 1.901 H9 7PP 47 7PP H9A H9A H 0 1 N N N 3.670 5.308 31.044 -3.971 -4.579 0.498 H9A 7PP 48 7PP H9B H9B H 0 1 N N N 2.376 6.166 31.948 -2.977 -3.103 0.535 H9B 7PP 49 7PP H8 H8 H 0 1 N N N 1.741 4.109 28.961 -7.219 -2.813 0.062 H8 7PP 50 7PP H8A H8A H 0 1 N N N 1.870 5.434 27.756 -6.449 -4.410 0.222 H8A 7PP 51 7PP H8B H8B H 0 1 N N N 3.343 4.833 28.590 -6.530 -3.317 1.624 H8B 7PP 52 7PP HO1 HO1 H 0 1 N N N 0.220 5.434 30.133 -5.598 -2.352 -1.767 HO1 7PP 53 # # 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 7PP C1 CL SING N N 1 7PP N5 C1 SING Y N 2 7PP C2 C1 DOUB Y N 3 7PP C21 N5 DOUB Y N 4 7PP N4 C21 SING N N 5 7PP N3 C21 SING Y N 6 7PP N4 HN4 SING N N 7 7PP N4 HN4A SING N N 8 7PP N3 C20 DOUB Y N 9 7PP N1 C20 SING Y N 10 7PP C20 C2 SING Y N 11 7PP C2 C3 SING Y N 12 7PP C11 N1 SING N N 13 7PP N1 C10 SING Y N 14 7PP C11 C12 SING N N 15 7PP C11 H11 SING N N 16 7PP C11 H11A SING N N 17 7PP N2 C12 SING Y N 18 7PP C12 C18 DOUB Y N 19 7PP C18 C19 SING N N 20 7PP C18 C16 SING Y N 21 7PP C19 H19 SING N N 22 7PP C19 H19A SING N N 23 7PP C19 H19B SING N N 24 7PP C14 C16 DOUB Y N 25 7PP C16 O2 SING N N 26 7PP O2 C17 SING N N 27 7PP C17 H17 SING N N 28 7PP C17 H17A SING N N 29 7PP C17 H17B SING N N 30 7PP C13 C14 SING Y N 31 7PP C14 C15 SING N N 32 7PP C15 H15 SING N N 33 7PP C15 H15A SING N N 34 7PP C15 H15B SING N N 35 7PP N2 C13 DOUB Y N 36 7PP C13 H13 SING N N 37 7PP C10 C3 DOUB Y N 38 7PP C10 H10 SING N N 39 7PP C3 C4 SING N N 40 7PP C4 C5 TRIP N N 41 7PP C5 C6 SING N N 42 7PP C6 C7 SING N N 43 7PP C6 H6 SING N N 44 7PP C6 H6A SING N N 45 7PP C8 C7 SING N N 46 7PP C7 O1 SING N N 47 7PP C7 C9 SING N N 48 7PP C9 H9 SING N N 49 7PP C9 H9A SING N N 50 7PP C9 H9B SING N N 51 7PP C8 H8 SING N N 52 7PP C8 H8A SING N N 53 7PP C8 H8B SING N N 54 7PP O1 HO1 SING N N 55 # # 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 7PP SMILES ACDLabs 12.01 "Clc1nc(nc2c1c(C#CCC(O)(C)C)cn2Cc3ncc(c(OC)c3C)C)N" 7PP SMILES_CANONICAL CACTVS 3.370 "COc1c(C)cnc(Cn2cc(C#CCC(C)(C)O)c3c(Cl)nc(N)nc23)c1C" 7PP SMILES CACTVS 3.370 "COc1c(C)cnc(Cn2cc(C#CCC(C)(C)O)c3c(Cl)nc(N)nc23)c1C" 7PP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1cnc(c(c1OC)C)Cn2cc(c3c2nc(nc3Cl)N)C#CCC(C)(C)O" 7PP SMILES "OpenEye OEToolkits" 1.7.0 "Cc1cnc(c(c1OC)C)Cn2cc(c3c2nc(nc3Cl)N)C#CCC(C)(C)O" 7PP InChI InChI 1.03 "InChI=1S/C21H24ClN5O2/c1-12-9-24-15(13(2)17(12)29-5)11-27-10-14(7-6-8-21(3,4)28)16-18(22)25-20(23)26-19(16)27/h9-10,28H,8,11H2,1-5H3,(H2,23,25,26)" 7PP InChIKey InChI 1.03 VOASEWXFCTZRDF-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 7PP "SYSTEMATIC NAME" ACDLabs 12.01 "5-{2-amino-4-chloro-7-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-methylpent-4-yn-2-ol" 7PP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "5-[2-azanyl-4-chloro-7-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methyl-pent-4-yn-2-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7PP "Create component" 2010-06-25 RCSB 7PP "Modify aromatic_flag" 2011-06-04 RCSB 7PP "Modify descriptor" 2011-06-04 RCSB 7PP "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 7PP _pdbx_chem_comp_synonyms.name EC44 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##