data_V4Z # _chem_comp.id V4Z _chem_comp.name "5-chloranyl-N2-[(1S)-1-(5-fluoranylpyridin-2-yl)ethyl]-N4-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H19 Cl F N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-03-28 _chem_comp.pdbx_modified_date 2014-09-05 _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 391.830 _chem_comp.one_letter_code ? _chem_comp.three_letter_code V4Z _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 4AOJ _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 V4Z C1 C1 C 0 1 N N N 33.701 69.213 24.325 2.300 5.647 -0.529 C1 V4Z 1 V4Z C2 C2 C 0 1 N N N 33.731 67.781 24.789 3.127 4.482 0.018 C2 V4Z 2 V4Z C3 C3 C 0 1 N N N 34.995 67.069 24.366 3.630 4.828 1.421 C3 V4Z 3 V4Z O1 O1 O 0 1 N N N 33.690 67.781 26.219 2.315 3.308 0.078 O1 V4Z 4 V4Z C4 C4 C 0 1 Y N N 33.038 66.683 26.726 2.945 2.113 -0.078 C4 V4Z 5 V4Z C5 C5 C 0 1 Y N N 32.376 65.579 26.202 2.332 0.853 -0.051 C5 V4Z 6 V4Z C6 C6 C 0 1 Y N N 31.977 64.834 27.341 3.300 -0.085 -0.244 C6 V4Z 7 V4Z N1 N1 N 0 1 N N N 31.277 63.658 27.363 3.112 -1.464 -0.288 N1 V4Z 8 V4Z C7 C7 C 0 1 Y N N 30.751 62.915 26.292 1.841 -1.997 -0.127 C7 V4Z 9 V4Z N2 N2 N 0 1 Y N N 30.849 63.336 25.016 0.796 -1.199 0.070 N2 V4Z 10 V4Z C8 C8 C 0 1 Y N N 30.340 62.548 24.066 -0.419 -1.705 0.224 C8 V4Z 11 V4Z N3 N3 N 0 1 N N N 30.395 62.924 22.733 -1.486 -0.847 0.428 N3 V4Z 12 V4Z C9 C9 C 0 1 N N S 31.216 64.090 22.482 -2.837 -1.386 0.600 C9 V4Z 13 V4Z C10 C10 C 0 1 N N N 31.653 63.888 21.040 -3.051 -1.765 2.067 C10 V4Z 14 V4Z C11 C11 C 0 1 Y N N 30.411 65.350 22.533 -3.849 -0.344 0.197 C11 V4Z 15 V4Z C12 C12 C 0 1 Y N N 31.088 66.535 22.646 -5.105 -0.740 -0.223 C12 V4Z 16 V4Z C13 C13 C 0 1 Y N N 30.403 67.723 22.681 -6.029 0.225 -0.591 C13 V4Z 17 V4Z C14 C14 C 0 1 Y N N 29.038 67.681 22.600 -5.653 1.560 -0.522 C14 V4Z 18 V4Z F1 F1 F 0 1 N N N 28.338 68.832 22.632 -6.521 2.535 -0.871 F1 V4Z 19 V4Z C15 C15 C 0 1 Y N N 28.414 66.460 22.500 -4.377 1.879 -0.092 C15 V4Z 20 V4Z N4 N4 N 0 1 Y N N 29.072 65.299 22.464 -3.527 0.933 0.255 N4 V4Z 21 V4Z N5 N5 N 0 1 Y N N 29.741 61.376 24.284 -0.638 -3.011 0.188 N5 V4Z 22 V4Z C16 C16 C 0 1 Y N N 29.644 60.976 25.554 0.357 -3.864 -0.005 C16 V4Z 23 V4Z C17 C17 C 0 1 Y N N 30.138 61.713 26.589 1.640 -3.378 -0.175 C17 V4Z 24 V4Z CL1 CL1 CL 0 0 N N N 29.953 61.099 28.181 2.972 -4.461 -0.436 CL1 V4Z 25 V4Z N6 N6 N 0 1 Y N N 32.356 65.451 28.473 4.482 0.569 -0.387 N6 V4Z 26 V4Z N7 N7 N 0 1 Y N N 32.992 66.560 28.089 4.229 1.943 -0.284 N7 V4Z 27 V4Z H11C H11C H 0 0 N N N 32.765 69.687 24.656 2.919 6.543 -0.575 H11C V4Z 28 V4Z H12C H12C H 0 0 N N N 34.557 69.755 24.753 1.942 5.401 -1.528 H12C V4Z 29 V4Z H13C H13C H 0 0 N N N 33.759 69.244 23.227 1.449 5.828 0.128 H13C V4Z 30 V4Z H2 H2 H 0 1 N N N 32.860 67.248 24.381 3.978 4.302 -0.639 H2 V4Z 31 V4Z H31C H31C H 0 0 N N N 34.970 66.030 24.727 4.249 5.723 1.375 H31C V4Z 32 V4Z H32C H32C H 0 0 N N N 35.069 67.074 23.268 2.779 5.008 2.078 H32C V4Z 33 V4Z H33C H33C H 0 0 N N N 35.867 67.585 24.794 4.220 3.998 1.810 H33C V4Z 34 V4Z H5 H5 H 0 1 N N N 32.204 65.342 25.162 1.280 0.660 0.096 H5 V4Z 35 V4Z H1 H1 H 0 1 N N N 31.117 63.272 28.271 3.869 -2.053 -0.431 H1 V4Z 36 V4Z H6 H6 H 0 1 N N N 32.195 65.143 29.411 5.347 0.158 -0.536 H6 V4Z 37 V4Z H3 H3 H 0 1 N N N 30.766 62.159 22.206 -1.339 0.112 0.456 H3 V4Z 38 V4Z H9 H9 H 0 1 N N N 32.084 64.140 23.156 -2.957 -2.271 -0.025 H9 V4Z 39 V4Z H101 H101 H 0 0 N N N 32.294 64.726 20.730 -2.931 -0.880 2.692 H101 V4Z 40 V4Z H102 H102 H 0 0 N N N 32.215 62.946 20.956 -4.057 -2.166 2.195 H102 V4Z 41 V4Z H103 H103 H 0 0 N N N 30.766 63.845 20.391 -2.320 -2.518 2.359 H103 V4Z 42 V4Z H12 H12 H 0 1 N N N 32.166 66.534 22.708 -5.363 -1.788 -0.264 H12 V4Z 43 V4Z H13 H13 H 0 1 N N N 30.926 68.664 22.770 -7.018 -0.054 -0.924 H13 V4Z 44 V4Z H15 H15 H 0 1 N N N 27.335 66.439 22.448 -4.075 2.915 -0.035 H15 V4Z 45 V4Z H16 H16 H 0 1 N N N 29.157 60.036 25.769 0.168 -4.927 -0.032 H16 V4Z 46 # 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 V4Z C1 C2 SING N N 1 V4Z C2 C3 SING N N 2 V4Z C2 O1 SING N N 3 V4Z O1 C4 SING N N 4 V4Z C4 C5 SING Y N 5 V4Z C4 N7 DOUB Y N 6 V4Z C5 C6 DOUB Y N 7 V4Z C6 N1 SING N N 8 V4Z C6 N6 SING Y N 9 V4Z N1 C7 SING N N 10 V4Z C7 N2 SING Y N 11 V4Z C7 C17 DOUB Y N 12 V4Z N2 C8 DOUB Y N 13 V4Z C8 N3 SING N N 14 V4Z C8 N5 SING Y N 15 V4Z N3 C9 SING N N 16 V4Z C9 C10 SING N N 17 V4Z C9 C11 SING N N 18 V4Z C11 C12 SING Y N 19 V4Z C11 N4 DOUB Y N 20 V4Z C12 C13 DOUB Y N 21 V4Z C13 C14 SING Y N 22 V4Z C14 F1 SING N N 23 V4Z C14 C15 DOUB Y N 24 V4Z C15 N4 SING Y N 25 V4Z N5 C16 DOUB Y N 26 V4Z C16 C17 SING Y N 27 V4Z C17 CL1 SING N N 28 V4Z N6 N7 SING Y N 29 V4Z C1 H11C SING N N 30 V4Z C1 H12C SING N N 31 V4Z C1 H13C SING N N 32 V4Z C2 H2 SING N N 33 V4Z C3 H31C SING N N 34 V4Z C3 H32C SING N N 35 V4Z C3 H33C SING N N 36 V4Z C5 H5 SING N N 37 V4Z N1 H1 SING N N 38 V4Z N6 H6 SING N N 39 V4Z N3 H3 SING N N 40 V4Z C9 H9 SING N N 41 V4Z C10 H101 SING N N 42 V4Z C10 H102 SING N N 43 V4Z C10 H103 SING N N 44 V4Z C12 H12 SING N N 45 V4Z C13 H13 SING N N 46 V4Z C15 H15 SING N N 47 V4Z C16 H16 SING N N 48 # 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 V4Z SMILES ACDLabs 12.01 "Fc1ccc(nc1)C(Nc2ncc(Cl)c(n2)Nc3cc(OC(C)C)nn3)C" V4Z InChI InChI 1.03 "InChI=1S/C17H19ClFN7O/c1-9(2)27-15-6-14(25-26-15)23-16-12(18)8-21-17(24-16)22-10(3)13-5-4-11(19)7-20-13/h4-10H,1-3H3,(H3,21,22,23,24,25,26)/t10-/m0/s1" V4Z InChIKey InChI 1.03 LBVKEEFIPBQIMD-JTQLQIEISA-N V4Z SMILES_CANONICAL CACTVS 3.385 "CC(C)Oc1cc([nH]n1)Nc2nc(N[C@@H](C)c3ccc(F)cn3)ncc2Cl" V4Z SMILES CACTVS 3.385 "CC(C)Oc1cc([nH]n1)Nc2nc(N[CH](C)c3ccc(F)cn3)ncc2Cl" V4Z SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H](c1ccc(cn1)F)Nc2ncc(c(n2)Nc3cc(n[nH]3)OC(C)C)Cl" V4Z SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)Oc1cc([nH]n1)Nc2c(cnc(n2)NC(C)c3ccc(cn3)F)Cl" # 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 V4Z "SYSTEMATIC NAME" ACDLabs 12.01 "5-chloro-N~2~-[(1S)-1-(5-fluoropyridin-2-yl)ethyl]-N~4~-[3-(propan-2-yloxy)-1H-pyrazol-5-yl]pyrimidine-2,4-diamine" V4Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-chloranyl-N2-[(1S)-1-(5-fluoranylpyridin-2-yl)ethyl]-N4-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site V4Z "Create component" 2012-03-28 EBI V4Z "Modify descriptor" 2014-09-05 RCSB #