data_J07 # _chem_comp.id J07 _chem_comp.name "4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H23 Cl N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-04-24 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 398.889 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J07 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 J07 C01 C01 C 0 1 N N N 29.185 4.593 29.202 -8.013 1.660 2.498 C01 J07 1 J07 C02 C02 C 0 1 N N N 28.427 5.048 27.970 -7.781 1.379 1.012 C02 J07 2 J07 N03 N03 N 0 1 N N N 26.994 4.828 28.128 -6.537 0.623 0.846 N03 J07 3 J07 C04 C04 C 0 1 N N N 26.119 5.887 28.005 -6.128 0.261 -0.386 C04 J07 4 J07 O05 O05 O 0 1 N N N 25.917 6.440 26.922 -6.837 0.476 -1.350 O05 J07 5 J07 N06 N06 N 0 1 N N N 25.479 6.296 29.212 -4.932 -0.339 -0.549 N06 J07 6 J07 C07 C07 C 0 1 N N N 24.538 7.440 29.135 -4.418 -0.631 -1.895 C07 J07 7 J07 C08 C08 C 0 1 N N N 23.178 7.106 29.756 -3.017 -0.028 -2.029 C08 J07 8 J07 C09 C09 C 0 1 N N N 23.374 6.625 31.217 -2.132 -0.545 -0.893 C09 J07 9 J07 C10 C10 C 0 1 N N N 24.295 5.372 31.223 -2.718 -0.109 0.452 C10 J07 10 J07 C11 C11 C 0 1 N N N 25.653 5.699 30.586 -4.114 -0.707 0.614 C11 J07 11 J07 N12 N12 N 0 1 N N N 22.052 6.312 31.821 -0.781 0.003 -1.037 N12 J07 12 J07 C13 C13 C 0 1 Y N N 21.147 7.260 32.303 0.301 -0.669 -0.496 C13 J07 13 J07 N14 N14 N 0 1 Y N N 21.463 8.571 32.122 1.513 -0.156 -0.632 N14 J07 14 J07 C15 C15 C 0 1 Y N N 20.594 9.552 32.589 2.575 -0.779 -0.122 C15 J07 15 J07 C16 C16 C 0 1 Y N N 19.360 9.225 33.257 2.389 -1.987 0.561 C16 J07 16 J07 C17 C17 C 0 1 Y N N 19.142 7.851 33.380 1.104 -2.486 0.678 C17 J07 17 J07 N18 N18 N 0 1 Y N N 19.995 6.868 32.920 0.096 -1.808 0.150 N18 J07 18 J07 CL1 CL1 CL 0 0 N N N 18.174 10.303 33.895 3.738 -2.840 1.243 CL1 J07 19 J07 C20 C20 C 0 1 Y N N 21.096 10.911 32.293 3.929 -0.204 -0.275 C20 J07 20 J07 C21 C21 C 0 1 Y N N 22.373 11.295 31.786 4.331 1.185 0.002 C21 J07 21 J07 C22 C22 C 0 1 Y N N 23.566 10.587 31.409 3.654 2.317 0.451 C22 J07 22 J07 C23 C23 C 0 1 Y N N 24.681 11.319 30.925 4.339 3.502 0.613 C23 J07 23 J07 C24 C24 C 0 1 Y N N 24.631 12.728 30.814 5.695 3.571 0.331 C24 J07 24 J07 C25 C25 C 0 1 Y N N 23.472 13.451 31.180 6.378 2.460 -0.113 C25 J07 25 J07 C26 C26 C 0 1 Y N N 22.362 12.712 31.665 5.705 1.254 -0.283 C26 J07 26 J07 N27 N27 N 0 1 Y N N 21.134 13.147 32.080 6.102 0.002 -0.702 N27 J07 27 J07 C28 C28 C 0 1 Y N N 20.374 12.087 32.455 5.045 -0.855 -0.693 C28 J07 28 J07 H011 1H01 H 0 0 N N N 30.252 4.483 28.957 -8.939 2.222 2.621 H011 J07 29 J07 H012 2H01 H 0 0 N N N 29.068 5.340 30.001 -8.087 0.716 3.038 H012 J07 30 J07 H013 3H01 H 0 0 N N N 28.785 3.626 29.542 -7.180 2.240 2.892 H013 J07 31 J07 H021 1H02 H 0 0 N N N 28.783 4.477 27.100 -8.615 0.799 0.617 H021 J07 32 J07 H022 2H02 H 0 0 N N N 28.604 6.124 27.826 -7.707 2.323 0.471 H022 J07 33 J07 HN03 HN03 H 0 0 N N N 26.647 3.911 28.325 -6.009 0.382 1.623 HN03 J07 34 J07 H071 1H07 H 0 0 N N N 24.974 8.291 29.679 -4.367 -1.710 -2.040 H071 J07 35 J07 H072 2H07 H 0 0 N N N 24.379 7.680 28.073 -5.079 -0.191 -2.641 H072 J07 36 J07 H081 1H08 H 0 0 N N N 22.543 8.004 29.749 -2.586 -0.319 -2.987 H081 J07 37 J07 H082 2H08 H 0 0 N N N 22.697 6.308 29.171 -3.081 1.059 -1.974 H082 J07 38 J07 H09 H09 H 0 1 N N N 23.849 7.417 31.814 -2.088 -1.634 -0.934 H09 J07 39 J07 H101 1H10 H 0 0 N N N 23.812 4.567 30.649 -2.075 -0.458 1.260 H101 J07 40 J07 H102 2H10 H 0 0 N N N 24.457 5.054 32.264 -2.785 0.979 0.484 H102 J07 41 J07 H111 1H11 H 0 0 N N N 26.239 4.772 30.501 -4.574 -0.317 1.522 H111 J07 42 J07 H112 2H11 H 0 0 N N N 26.171 6.431 31.223 -4.038 -1.793 0.678 H112 J07 43 J07 HN12 HN12 H 0 0 N N N 21.553 5.831 31.100 -0.645 0.838 -1.513 HN12 J07 44 J07 H17 H17 H 0 1 N N N 18.236 7.533 33.873 0.925 -3.415 1.198 H17 J07 45 J07 H22 H22 H 0 1 N N N 23.613 9.511 31.493 2.598 2.267 0.671 H22 J07 46 J07 H23 H23 H 0 1 N N N 25.580 10.793 30.638 3.816 4.381 0.960 H23 J07 47 J07 H24 H24 H 0 1 N N N 25.494 13.262 30.443 6.222 4.505 0.461 H24 J07 48 J07 H25 H25 H 0 1 N N N 23.433 14.527 31.093 7.434 2.525 -0.330 H25 J07 49 J07 HN27 HN27 H 0 0 N N N 20.840 14.103 32.104 7.006 -0.235 -0.964 HN27 J07 50 J07 H28 H28 H 0 1 N N N 19.361 12.148 32.824 5.087 -1.897 -0.973 H28 J07 51 # 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 J07 O05 C04 DOUB N N 1 J07 C02 N03 SING N N 2 J07 C02 C01 SING N N 3 J07 C04 N03 SING N N 4 J07 C04 N06 SING N N 5 J07 C07 N06 SING N N 6 J07 C07 C08 SING N N 7 J07 N06 C11 SING N N 8 J07 C08 C09 SING N N 9 J07 C11 C10 SING N N 10 J07 C24 C23 DOUB Y N 11 J07 C24 C25 SING Y N 12 J07 C23 C22 SING Y N 13 J07 C25 C26 DOUB Y N 14 J07 C09 C10 SING N N 15 J07 C09 N12 SING N N 16 J07 C22 C21 DOUB Y N 17 J07 C26 C21 SING Y N 18 J07 C26 N27 SING Y N 19 J07 C21 C20 SING Y N 20 J07 N12 C13 SING N N 21 J07 N27 C28 SING Y N 22 J07 N14 C13 DOUB Y N 23 J07 N14 C15 SING Y N 24 J07 C20 C28 DOUB Y N 25 J07 C20 C15 SING Y N 26 J07 C13 N18 SING Y N 27 J07 C15 C16 DOUB Y N 28 J07 N18 C17 DOUB Y N 29 J07 C16 C17 SING Y N 30 J07 C16 CL1 SING N N 31 J07 C01 H011 SING N N 32 J07 C01 H012 SING N N 33 J07 C01 H013 SING N N 34 J07 C02 H021 SING N N 35 J07 C02 H022 SING N N 36 J07 N03 HN03 SING N N 37 J07 C07 H071 SING N N 38 J07 C07 H072 SING N N 39 J07 C08 H081 SING N N 40 J07 C08 H082 SING N N 41 J07 C09 H09 SING N N 42 J07 C10 H101 SING N N 43 J07 C10 H102 SING N N 44 J07 C11 H111 SING N N 45 J07 C11 H112 SING N N 46 J07 N12 HN12 SING N N 47 J07 C17 H17 SING N N 48 J07 C22 H22 SING N N 49 J07 C23 H23 SING N N 50 J07 C24 H24 SING N N 51 J07 C25 H25 SING N N 52 J07 N27 HN27 SING N N 53 J07 C28 H28 SING N N 54 # 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 J07 SMILES ACDLabs 10.04 "O=C(NCC)N4CCC(Nc1ncc(Cl)c(n1)c3c2ccccc2nc3)CC4" J07 SMILES_CANONICAL CACTVS 3.341 "CCNC(=O)N1CCC(CC1)Nc2ncc(Cl)c(n2)c3c[nH]c4ccccc34" J07 SMILES CACTVS 3.341 "CCNC(=O)N1CCC(CC1)Nc2ncc(Cl)c(n2)c3c[nH]c4ccccc34" J07 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCNC(=O)N1CCC(CC1)Nc2ncc(c(n2)c3c[nH]c4c3cccc4)Cl" J07 SMILES "OpenEye OEToolkits" 1.5.0 "CCNC(=O)N1CCC(CC1)Nc2ncc(c(n2)c3c[nH]c4c3cccc4)Cl" J07 InChI InChI 1.03 "InChI=1S/C20H23ClN6O/c1-2-22-20(28)27-9-7-13(8-10-27)25-19-24-12-16(21)18(26-19)15-11-23-17-6-4-3-5-14(15)17/h3-6,11-13,23H,2,7-10H2,1H3,(H,22,28)(H,24,25,26)" J07 InChIKey InChI 1.03 ARMFMDYRYOKSOW-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 J07 "SYSTEMATIC NAME" ACDLabs 10.04 "4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide" J07 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-ethyl-piperidine-1-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 J07 "Create component" 2007-04-24 EBI J07 "Modify aromatic_flag" 2011-06-04 RCSB J07 "Modify descriptor" 2011-06-04 RCSB #