data_0K6 # _chem_comp.id 0K6 _chem_comp.name "7-cyclopentyl-2-({1-methyl-5-[(4-methylpiperazin-1-yl)carbonyl]-1H-pyrrol-3-yl}amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H30 N8 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-30 _chem_comp.pdbx_modified_date 2012-07-13 _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 450.537 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0K6 _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 4DHF _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 0K6 O2 O2 O 0 1 N N N -19.362 21.628 0.379 5.530 3.347 -0.844 O2 0K6 1 0K6 C19 C19 C 0 1 N N N -19.765 20.642 -0.262 5.456 2.163 -0.573 C19 0K6 2 0K6 N7 N7 N 0 1 N N N -18.953 20.048 -1.162 6.572 1.468 -0.277 N7 0K6 3 0K6 C18 C18 C 0 1 Y N N -21.204 20.186 -0.087 4.149 1.492 -0.563 C18 0K6 4 0K6 N6 N6 N 0 1 Y N N -22.079 19.818 -1.084 3.937 0.151 -0.290 N6 0K6 5 0K6 C13 C13 C 0 1 N N N -21.679 19.783 -2.535 4.978 -0.828 0.033 C13 0K6 6 0K6 C17 C17 C 0 1 N N N -22.110 18.561 -3.318 5.550 -0.545 1.433 C17 0K6 7 0K6 C16 C16 C 0 1 N N N -22.116 19.025 -4.777 5.273 -1.802 2.284 C16 0K6 8 0K6 C15 C15 C 0 1 N N N -22.228 20.542 -4.811 5.125 -2.940 1.245 C15 0K6 9 0K6 C14 C14 C 0 1 N N N -22.179 20.979 -3.352 4.373 -2.247 0.081 C14 0K6 10 0K6 C20 C20 C 0 1 Y N N -21.864 20.127 1.149 2.954 2.090 -0.813 C20 0K6 11 0K6 C21 C21 C 0 1 Y N N -23.184 19.703 0.813 1.951 1.102 -0.702 C21 0K6 12 0K6 C12 C12 C 0 1 Y N N -23.297 19.519 -0.547 2.598 -0.111 -0.372 C12 0K6 13 0K6 N5 N5 N 0 1 Y N N -24.482 19.103 -1.038 1.860 -1.204 -0.209 N5 0K6 14 0K6 C22 C22 C 0 1 Y N N -24.263 19.469 1.657 0.558 1.100 -0.844 C22 0K6 15 0K6 N8 N8 N 0 1 Y N N -25.414 19.066 1.115 -0.095 -0.033 -0.666 N8 0K6 16 0K6 C11 C11 C 0 1 Y N N -25.542 18.884 -0.220 0.546 -1.156 -0.357 C11 0K6 17 0K6 N4 N4 N 0 1 N N N -26.732 18.494 -0.761 -0.187 -2.314 -0.180 N4 0K6 18 0K6 C10 C10 C 0 1 Y N N -26.901 18.468 -2.121 -1.593 -2.270 -0.217 C10 0K6 19 0K6 C9 C9 C 0 1 Y N N -25.981 18.914 -3.060 -2.419 -3.305 -0.523 C9 0K6 20 0K6 N3 N3 N 0 1 Y N N -26.466 18.704 -4.282 -3.706 -2.872 -0.452 N3 0K6 21 0K6 C8 C8 C 0 1 N N N -25.731 19.071 -5.530 -4.896 -3.685 -0.715 C8 0K6 22 0K6 C23 C23 C 0 1 Y N N -27.979 17.980 -2.843 -2.392 -1.152 0.060 C23 0K6 23 0K6 C7 C7 C 0 1 Y N N -27.711 18.155 -4.199 -3.706 -1.543 -0.095 C7 0K6 24 0K6 C1 C1 C 0 1 N N N -28.565 17.719 -5.376 -4.889 -0.697 0.090 C1 0K6 25 0K6 O1 O1 O 0 1 N N N -27.999 16.934 -6.146 -5.950 -1.196 0.415 O1 0K6 26 0K6 N1 N1 N 0 1 N N N -29.854 18.059 -5.605 -4.801 0.635 -0.100 N1 0K6 27 0K6 C6 C6 C 0 1 N N N -30.557 17.450 -6.765 -3.575 1.241 -0.640 C6 0K6 28 0K6 C5 C5 C 0 1 N N N -31.720 18.262 -7.354 -3.152 2.389 0.283 C5 0K6 29 0K6 N2 N2 N 0 1 N N N -32.420 18.884 -6.239 -4.279 3.315 0.455 N2 0K6 30 0K6 C4 C4 C 0 1 N N N -33.820 18.589 -5.866 -3.865 4.517 1.192 C4 0K6 31 0K6 C3 C3 C 0 1 N N N -31.614 19.833 -5.487 -5.414 2.657 1.117 C3 0K6 32 0K6 C2 C2 C 0 1 N N N -30.616 18.947 -4.710 -5.931 1.519 0.222 C2 0K6 33 0K6 H1 H1 H 0 1 N N N -18.030 20.401 -1.312 6.522 0.511 -0.127 H1 0K6 34 0K6 H2 H2 H 0 1 N N N -19.275 19.255 -1.679 7.425 1.925 -0.214 H2 0K6 35 0K6 H3 H3 H 0 1 N N N -20.580 19.814 -2.568 5.773 -0.786 -0.711 H3 0K6 36 0K6 H4 H4 H 0 1 N N N -23.114 18.235 -3.009 6.624 -0.368 1.369 H4 0K6 37 0K6 H5 H5 H 0 1 N N N -21.397 17.736 -3.175 5.054 0.320 1.872 H5 0K6 38 0K6 H6 H6 H 0 1 N N N -22.973 18.580 -5.303 6.110 -2.002 2.953 H6 0K6 39 0K6 H7 H7 H 0 1 N N N -21.182 18.713 -5.268 4.352 -1.681 2.854 H7 0K6 40 0K6 H8 H8 H 0 1 N N N -21.389 20.978 -5.373 6.103 -3.292 0.916 H8 0K6 41 0K6 H9 H9 H 0 1 N N N -23.178 20.848 -5.274 4.535 -3.761 1.652 H9 0K6 42 0K6 H10 H10 H 0 1 N N N -21.490 21.828 -3.236 3.305 -2.198 0.293 H10 0K6 43 0K6 H11 H11 H 0 1 N N N -23.183 21.273 -3.013 4.553 -2.771 -0.857 H11 0K6 44 0K6 H12 H12 H 0 1 N N N -21.466 20.351 2.128 2.799 3.132 -1.052 H12 0K6 45 0K6 H13 H13 H 0 1 N N N -24.172 19.610 2.724 0.028 2.008 -1.092 H13 0K6 46 0K6 H14 H14 H 0 1 N N N -27.486 18.225 -0.162 0.268 -3.158 -0.030 H14 0K6 47 0K6 H15 H15 H 0 1 N N N -25.024 19.360 -2.835 -2.105 -4.305 -0.781 H15 0K6 48 0K6 H16 H16 H 0 1 N N N -24.749 19.492 -5.268 -5.105 -3.687 -1.785 H16 0K6 49 0K6 H17 H17 H 0 1 N N N -25.591 18.173 -6.150 -4.720 -4.707 -0.378 H17 0K6 50 0K6 H18 H18 H 0 1 N N N -26.312 19.818 -6.091 -5.748 -3.267 -0.180 H18 0K6 51 0K6 H19 H19 H 0 1 N N N -28.873 17.540 -2.426 -2.045 -0.169 0.341 H19 0K6 52 0K6 H20 H20 H 0 1 N N N -30.956 16.477 -6.443 -2.783 0.493 -0.680 H20 0K6 53 0K6 H21 H21 H 0 1 N N N -29.816 17.296 -7.564 -3.767 1.625 -1.642 H21 0K6 54 0K6 H22 H22 H 0 1 N N N -31.333 19.035 -8.034 -2.860 1.987 1.253 H22 0K6 55 0K6 H23 H23 H 0 1 N N N -32.403 17.598 -7.904 -2.309 2.920 -0.159 H23 0K6 56 0K6 H25 H25 H 0 1 N N N -34.102 19.193 -4.991 -3.075 5.027 0.641 H25 0K6 57 0K6 H26 H26 H 0 1 N N N -34.483 18.833 -6.709 -4.719 5.185 1.306 H26 0K6 58 0K6 H27 H27 H 0 1 N N N -33.917 17.521 -5.621 -3.495 4.230 2.176 H27 0K6 59 0K6 H28 H28 H 0 1 N N N -31.083 20.517 -6.165 -5.090 2.251 2.075 H28 0K6 60 0K6 H29 H29 H 0 1 N N N -32.240 20.415 -4.795 -6.211 3.382 1.279 H29 0K6 61 0K6 H30 H30 H 0 1 N N N -31.174 18.331 -3.989 -6.346 1.932 -0.697 H30 0K6 62 0K6 H31 H31 H 0 1 N N N -29.911 19.596 -4.169 -6.698 0.955 0.752 H31 0K6 63 # 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 0K6 C5 C6 SING N N 1 0K6 C5 N2 SING N N 2 0K6 C6 N1 SING N N 3 0K6 N2 C4 SING N N 4 0K6 N2 C3 SING N N 5 0K6 O1 C1 DOUB N N 6 0K6 N1 C1 SING N N 7 0K6 N1 C2 SING N N 8 0K6 C8 N3 SING N N 9 0K6 C3 C2 SING N N 10 0K6 C1 C7 SING N N 11 0K6 C15 C16 SING N N 12 0K6 C15 C14 SING N N 13 0K6 C16 C17 SING N N 14 0K6 N3 C7 SING Y N 15 0K6 N3 C9 SING Y N 16 0K6 C7 C23 DOUB Y N 17 0K6 C14 C13 SING N N 18 0K6 C17 C13 SING N N 19 0K6 C9 C10 DOUB Y N 20 0K6 C23 C10 SING Y N 21 0K6 C13 N6 SING N N 22 0K6 C10 N4 SING N N 23 0K6 N7 C19 SING N N 24 0K6 N6 C12 SING Y N 25 0K6 N6 C18 SING Y N 26 0K6 N5 C12 DOUB Y N 27 0K6 N5 C11 SING Y N 28 0K6 N4 C11 SING N N 29 0K6 C12 C21 SING Y N 30 0K6 C19 C18 SING N N 31 0K6 C19 O2 DOUB N N 32 0K6 C11 N8 DOUB Y N 33 0K6 C18 C20 DOUB Y N 34 0K6 C21 C20 SING Y N 35 0K6 C21 C22 DOUB Y N 36 0K6 N8 C22 SING Y N 37 0K6 N7 H1 SING N N 38 0K6 N7 H2 SING N N 39 0K6 C13 H3 SING N N 40 0K6 C17 H4 SING N N 41 0K6 C17 H5 SING N N 42 0K6 C16 H6 SING N N 43 0K6 C16 H7 SING N N 44 0K6 C15 H8 SING N N 45 0K6 C15 H9 SING N N 46 0K6 C14 H10 SING N N 47 0K6 C14 H11 SING N N 48 0K6 C20 H12 SING N N 49 0K6 C22 H13 SING N N 50 0K6 N4 H14 SING N N 51 0K6 C9 H15 SING N N 52 0K6 C8 H16 SING N N 53 0K6 C8 H17 SING N N 54 0K6 C8 H18 SING N N 55 0K6 C23 H19 SING N N 56 0K6 C6 H20 SING N N 57 0K6 C6 H21 SING N N 58 0K6 C5 H22 SING N N 59 0K6 C5 H23 SING N N 60 0K6 C4 H25 SING N N 61 0K6 C4 H26 SING N N 62 0K6 C4 H27 SING N N 63 0K6 C3 H28 SING N N 64 0K6 C3 H29 SING N N 65 0K6 C2 H30 SING N N 66 0K6 C2 H31 SING N N 67 # 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 0K6 SMILES ACDLabs 12.01 "O=C(N1CCN(C)CC1)c5cc(Nc3nc2n(c(C(=O)N)cc2cn3)C4CCCC4)cn5C" 0K6 InChI InChI 1.03 "InChI=1S/C23H30N8O2/c1-28-7-9-30(10-8-28)22(33)19-12-16(14-29(19)2)26-23-25-13-15-11-18(20(24)32)31(21(15)27-23)17-5-3-4-6-17/h11-14,17H,3-10H2,1-2H3,(H2,24,32)(H,25,26,27)" 0K6 InChIKey InChI 1.03 CXCXNZWXDOVZBA-UHFFFAOYSA-N 0K6 SMILES_CANONICAL CACTVS 3.370 "CN1CCN(CC1)C(=O)c2cc(Nc3ncc4cc(n(C5CCCC5)c4n3)C(N)=O)cn2C" 0K6 SMILES CACTVS 3.370 "CN1CCN(CC1)C(=O)c2cc(Nc3ncc4cc(n(C5CCCC5)c4n3)C(N)=O)cn2C" 0K6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cn1cc(cc1C(=O)N2CCN(CC2)C)Nc3ncc4cc(n(c4n3)C5CCCC5)C(=O)N" 0K6 SMILES "OpenEye OEToolkits" 1.7.6 "Cn1cc(cc1C(=O)N2CCN(CC2)C)Nc3ncc4cc(n(c4n3)C5CCCC5)C(=O)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 0K6 "SYSTEMATIC NAME" ACDLabs 12.01 "7-cyclopentyl-2-({1-methyl-5-[(4-methylpiperazin-1-yl)carbonyl]-1H-pyrrol-3-yl}amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide" 0K6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "7-cyclopentyl-2-[[1-methyl-5-(4-methylpiperazin-1-yl)carbonyl-pyrrol-3-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0K6 "Create component" 2012-01-30 RCSB #