data_4F2 # _chem_comp.id 4F2 _chem_comp.name "1-{trans-4-[(8-cyclopentyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl}-3-propan-2-ylurea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H32 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-13 _chem_comp.pdbx_modified_date 2015-05-01 _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 412.528 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4F2 _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 4Y46 _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 4F2 C10 C1 C 0 1 N N N 2.284 -30.382 -29.693 -2.132 0.941 -0.956 C10 4F2 1 4F2 C11 C2 C 0 1 N N N 2.294 -30.510 -31.200 -1.177 -0.082 -0.337 C11 4F2 2 4F2 C12 C3 C 0 1 N N N 1.397 -31.720 -31.579 -1.662 -0.448 1.067 C12 4F2 3 4F2 C13 C4 C 0 1 N N N 0.005 -31.710 -30.961 -3.066 -1.049 0.980 C13 4F2 4 4F2 C18 C5 C 0 1 Y N N 6.039 -27.317 -32.817 3.403 -1.954 -0.192 C18 4F2 5 4F2 C19 C6 C 0 1 N N N 6.778 -26.173 -33.165 4.588 -2.806 -0.168 C19 4F2 6 4F2 C20 C7 C 0 1 N N N 6.320 -24.907 -32.982 5.807 -2.211 -0.091 C20 4F2 7 4F2 C21 C8 C 0 1 N N N 4.995 -24.618 -32.406 5.908 -0.807 -0.037 C21 4F2 8 4F2 C24 C9 C 0 1 N N N 2.928 -25.544 -31.410 4.984 1.439 0.001 C24 4F2 9 4F2 C25 C10 C 0 1 N N N 2.972 -25.875 -29.873 5.995 1.899 -1.064 C25 4F2 10 4F2 C26 C11 C 0 1 N N N 1.776 -26.724 -29.480 7.156 2.576 -0.305 C26 4F2 11 4F2 C28 C12 C 0 1 N N N 1.692 -26.276 -31.847 5.565 1.851 1.369 C28 4F2 12 4F2 C29 C13 C 0 1 Y N N 4.749 -27.124 -32.255 3.561 -0.552 -0.135 C29 4F2 13 4F2 C15 C14 C 0 1 Y N N 4.486 -29.484 -32.047 1.273 -0.334 -0.233 C15 4F2 14 4F2 C01 C15 C 0 1 N N N -2.542 -35.789 -29.739 -9.120 1.012 -1.277 C01 4F2 15 4F2 C02 C16 C 0 1 N N N -3.070 -34.595 -28.893 -8.854 0.555 0.159 C02 4F2 16 4F2 C03 C17 C 0 1 N N N -4.557 -34.330 -29.312 -10.072 -0.206 0.686 C03 4F2 17 4F2 N04 N1 N 0 1 N N N -2.123 -33.461 -29.041 -7.682 -0.323 0.182 N04 4F2 18 4F2 C05 C18 C 0 1 N N N -2.367 -32.066 -28.655 -6.444 0.206 0.258 C05 4F2 19 4F2 O06 O1 O 0 1 N N N -3.434 -31.707 -28.158 -6.301 1.413 0.307 O06 4F2 20 4F2 N07 N2 N 0 1 N N N -1.360 -31.096 -28.875 -5.366 -0.602 0.279 N07 4F2 21 4F2 C08 C19 C 0 1 N N N -0.017 -31.391 -29.448 -4.021 -0.026 0.362 C08 4F2 22 4F2 C09 C20 C 0 1 N N N 0.921 -30.211 -29.121 -3.536 0.340 -1.042 C09 4F2 23 4F2 N14 N3 N 0 1 N N N 3.683 -30.575 -31.710 0.168 0.494 -0.255 N14 4F2 24 4F2 N16 N4 N 0 1 Y N N 5.743 -29.692 -32.588 1.088 -1.648 -0.297 N16 4F2 25 4F2 C17 C21 C 0 1 Y N N 6.441 -28.617 -32.946 2.111 -2.484 -0.275 C17 4F2 26 4F2 O22 O2 O 0 1 N N N 4.594 -23.474 -32.252 7.012 -0.294 0.032 O22 4F2 27 4F2 N23 N5 N 0 1 N N N 4.262 -25.807 -32.076 4.820 -0.016 -0.058 N23 4F2 28 4F2 C27 C22 C 0 1 N N N 0.815 -26.370 -30.598 7.089 1.963 1.116 C27 4F2 29 4F2 N30 N6 N 0 1 Y N N 4.013 -28.208 -31.893 2.477 0.213 -0.158 N30 4F2 30 4F2 H101 H1 H 0 0 N N N 2.730 -31.291 -29.263 -2.157 1.837 -0.335 H101 4F2 31 4F2 H102 H2 H 0 0 N N N 2.891 -29.508 -29.414 -1.786 1.202 -1.957 H102 4F2 32 4F2 H111 H3 H 0 0 N N N 1.819 -29.609 -31.616 -1.151 -0.977 -0.958 H111 4F2 33 4F2 H121 H4 H 0 0 N N N 1.284 -31.731 -32.673 -0.981 -1.177 1.508 H121 4F2 34 4F2 H122 H5 H 0 0 N N N 1.908 -32.638 -31.254 -1.687 0.447 1.688 H122 4F2 35 4F2 H131 H6 H 0 0 N N N -0.598 -30.951 -31.482 -3.041 -1.944 0.360 H131 4F2 36 4F2 H132 H7 H 0 0 N N N -0.445 -32.702 -31.110 -3.411 -1.310 1.981 H132 4F2 37 4F2 H191 H8 H 0 0 N N N 7.758 -26.307 -33.599 4.498 -3.882 -0.210 H191 4F2 38 4F2 H201 H9 H 0 0 N N N 6.952 -24.080 -33.270 6.702 -2.817 -0.072 H201 4F2 39 4F2 H241 H10 H 0 0 N N N 2.724 -24.467 -31.496 4.023 1.929 -0.160 H241 4F2 40 4F2 H252 H11 H 0 0 N N N 3.897 -26.425 -29.647 6.365 1.040 -1.624 H252 4F2 41 4F2 H251 H12 H 0 0 N N N 2.954 -24.937 -29.299 5.525 2.613 -1.741 H251 4F2 42 4F2 H262 H13 H 0 0 N N N 1.379 -26.437 -28.495 8.109 2.340 -0.778 H262 4F2 43 4F2 H261 H14 H 0 0 N N N 2.021 -27.796 -29.478 7.007 3.655 -0.265 H261 4F2 44 4F2 H281 H15 H 0 0 N N N 1.174 -25.717 -32.640 5.159 2.813 1.681 H281 4F2 45 4F2 H282 H16 H 0 0 N N N 1.949 -27.281 -32.214 5.358 1.087 2.118 H282 4F2 46 4F2 H013 H17 H 0 0 N N N -1.497 -35.999 -29.466 -9.306 0.142 -1.907 H013 4F2 47 4F2 H012 H18 H 0 0 N N N -3.158 -36.679 -29.542 -9.993 1.666 -1.294 H012 4F2 48 4F2 H011 H19 H 0 0 N N N -2.597 -35.534 -30.808 -8.253 1.554 -1.653 H011 4F2 49 4F2 H021 H20 H 0 0 N N N -3.075 -34.910 -27.839 -8.668 1.425 0.789 H021 4F2 50 4F2 H033 H21 H 0 0 N N N -4.958 -33.488 -28.729 -10.257 -1.076 0.057 H033 4F2 51 4F2 H031 H22 H 0 0 N N N -4.598 -34.086 -30.384 -9.882 -0.531 1.709 H031 4F2 52 4F2 H032 H23 H 0 0 N N N -5.158 -35.230 -29.118 -10.944 0.447 0.669 H032 4F2 53 4F2 H041 H24 H 0 0 N N N -1.231 -33.668 -29.443 -7.796 -1.286 0.143 H041 4F2 54 4F2 H071 H25 H 0 0 N N N -1.564 -30.148 -28.629 -5.480 -1.564 0.240 H071 4F2 55 4F2 H081 H26 H 0 0 N N N 0.382 -32.274 -28.927 -4.047 0.869 0.983 H081 4F2 56 4F2 H091 H27 H 0 0 N N N 1.007 -30.123 -28.028 -4.217 1.069 -1.483 H091 4F2 57 4F2 H092 H28 H 0 0 N N N 0.482 -29.289 -29.530 -3.511 -0.555 -1.663 H092 4F2 58 4F2 H141 H29 H 0 0 N N N 3.631 -31.129 -32.541 0.282 1.456 -0.216 H141 4F2 59 4F2 H171 H30 H 0 0 N N N 7.416 -28.788 -33.379 1.953 -3.552 -0.320 H171 4F2 60 4F2 H271 H31 H 0 0 N N N 0.323 -25.407 -30.396 7.557 0.979 1.134 H271 4F2 61 4F2 H272 H32 H 0 0 N N N 0.053 -27.154 -30.717 7.554 2.626 1.845 H272 4F2 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 4F2 C19 C20 DOUB N N 1 4F2 C19 C18 SING N N 2 4F2 C20 C21 SING N N 3 4F2 C17 C18 DOUB Y N 4 4F2 C17 N16 SING Y N 5 4F2 C18 C29 SING Y N 6 4F2 N16 C15 DOUB Y N 7 4F2 C21 O22 DOUB N N 8 4F2 C21 N23 SING N N 9 4F2 C29 N23 SING N N 10 4F2 C29 N30 DOUB Y N 11 4F2 N23 C24 SING N N 12 4F2 C15 N30 SING Y N 13 4F2 C15 N14 SING N N 14 4F2 C28 C24 SING N N 15 4F2 C28 C27 SING N N 16 4F2 N14 C11 SING N N 17 4F2 C12 C11 SING N N 18 4F2 C12 C13 SING N N 19 4F2 C24 C25 SING N N 20 4F2 C11 C10 SING N N 21 4F2 C13 C08 SING N N 22 4F2 C27 C26 SING N N 23 4F2 C25 C26 SING N N 24 4F2 C01 C02 SING N N 25 4F2 C10 C09 SING N N 26 4F2 C08 C09 SING N N 27 4F2 C08 N07 SING N N 28 4F2 C03 C02 SING N N 29 4F2 N04 C02 SING N N 30 4F2 N04 C05 SING N N 31 4F2 N07 C05 SING N N 32 4F2 C05 O06 DOUB N N 33 4F2 C10 H101 SING N N 34 4F2 C10 H102 SING N N 35 4F2 C11 H111 SING N N 36 4F2 C12 H121 SING N N 37 4F2 C12 H122 SING N N 38 4F2 C13 H131 SING N N 39 4F2 C13 H132 SING N N 40 4F2 C19 H191 SING N N 41 4F2 C20 H201 SING N N 42 4F2 C24 H241 SING N N 43 4F2 C25 H252 SING N N 44 4F2 C25 H251 SING N N 45 4F2 C26 H262 SING N N 46 4F2 C26 H261 SING N N 47 4F2 C28 H281 SING N N 48 4F2 C28 H282 SING N N 49 4F2 C01 H013 SING N N 50 4F2 C01 H012 SING N N 51 4F2 C01 H011 SING N N 52 4F2 C02 H021 SING N N 53 4F2 C03 H033 SING N N 54 4F2 C03 H031 SING N N 55 4F2 C03 H032 SING N N 56 4F2 N04 H041 SING N N 57 4F2 N07 H071 SING N N 58 4F2 C08 H081 SING N N 59 4F2 C09 H091 SING N N 60 4F2 C09 H092 SING N N 61 4F2 N14 H141 SING N N 62 4F2 C17 H171 SING N N 63 4F2 C27 H271 SING N N 64 4F2 C27 H272 SING N N 65 # 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 4F2 SMILES ACDLabs 12.01 "C1CC(CCC1Nc4nc3c(C=CC(=O)N3C2CCCC2)cn4)NC(NC(C)C)=O" 4F2 InChI InChI 1.03 "InChI=1S/C22H32N6O2/c1-14(2)24-22(30)26-17-10-8-16(9-11-17)25-21-23-13-15-7-12-19(29)28(20(15)27-21)18-5-3-4-6-18/h7,12-14,16-18H,3-6,8-11H2,1-2H3,(H,23,25,27)(H2,24,26,30)/t16-,17-" 4F2 InChIKey InChI 1.03 QJPUIIKZKMYPSK-QAQDUYKDSA-N 4F2 SMILES_CANONICAL CACTVS 3.385 "CC(C)NC(=O)N[C@H]1CC[C@@H](CC1)Nc2ncc3C=CC(=O)N(C4CCCC4)c3n2" 4F2 SMILES CACTVS 3.385 "CC(C)NC(=O)N[CH]1CC[CH](CC1)Nc2ncc3C=CC(=O)N(C4CCCC4)c3n2" 4F2 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)NC(=O)NC1CCC(CC1)Nc2ncc3c(n2)N(C(=O)C=C3)C4CCCC4" 4F2 SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)NC(=O)NC1CCC(CC1)Nc2ncc3c(n2)N(C(=O)C=C3)C4CCCC4" # 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 4F2 "SYSTEMATIC NAME" ACDLabs 12.01 "1-{trans-4-[(8-cyclopentyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl}-3-propan-2-ylurea" 4F2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-[4-[(8-cyclopentyl-7-oxidanylidene-pyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl]-3-propan-2-yl-urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4F2 "Create component" 2015-03-13 RCSB 4F2 "Initial release" 2015-05-06 RCSB #