data_58V # _chem_comp.id 58V _chem_comp.name "(2-chloro-4-{[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}phenyl)(morpholin-4-yl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H22 Cl N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-26 _chem_comp.pdbx_modified_date 2016-08-18 _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 463.919 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 58V _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 5DA3 _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 58V C4 C1 C 0 1 Y N N 16.846 -15.999 -15.337 -2.326 -0.637 0.135 C4 58V 1 58V C5 C2 C 0 1 Y N N 16.238 -14.891 -15.900 -1.038 -0.181 0.298 C5 58V 2 58V C25 C3 C 0 1 Y N N 16.710 -15.666 -18.098 -1.630 1.896 -0.778 C25 58V 3 58V C24 C4 C 0 1 Y N N 10.770 -8.757 -17.866 7.686 0.969 0.844 C24 58V 4 58V C21 C5 C 0 1 Y N N 9.969 -9.760 -19.702 6.904 -1.035 0.222 C21 58V 5 58V C18 C6 C 0 1 Y N N 12.869 -11.103 -20.038 4.818 2.152 0.751 C18 58V 6 58V C20 C7 C 0 1 Y N N 11.038 -9.753 -18.837 6.543 0.297 0.513 C20 58V 7 58V C3 C8 C 0 1 Y N N 17.385 -16.936 -16.186 -3.278 0.170 -0.493 C3 58V 8 58V C6 C9 C 0 1 Y N N 16.161 -14.715 -17.272 -0.684 1.087 -0.156 C6 58V 9 58V C26 C10 C 0 1 Y N N 17.321 -16.769 -17.551 -2.920 1.444 -0.950 C26 58V 10 58V C19 C11 C 0 1 Y N N 12.214 -10.659 -18.912 5.176 0.863 0.469 C19 58V 11 58V C16 C12 C 0 1 Y N N 13.829 -12.094 -18.274 2.998 1.100 0.229 C16 58V 12 58V C14 C13 C 0 1 Y N N 12.560 -11.166 -16.527 3.757 -1.096 -0.230 C14 58V 13 58V C8 C14 C 0 1 Y N N 14.576 -12.833 -17.348 1.683 0.662 -0.065 C8 58V 14 58V C10 C15 C 0 1 Y N N 13.311 -11.893 -15.687 2.489 -1.464 -0.500 C10 58V 15 58V C2 C16 C 0 1 N N N 18.047 -18.119 -15.624 -4.657 -0.319 -0.676 C2 58V 16 58V C12 C17 C 0 1 N N N 13.471 -12.927 -13.292 0.744 -3.347 -0.891 C12 58V 17 58V C13 C18 C 0 1 N N N 14.271 -11.657 -13.325 1.460 -3.112 -2.223 C13 58V 18 58V C29 C19 C 0 1 N N N 17.829 -20.373 -14.695 -6.686 -1.380 0.209 C29 58V 19 58V C33 C20 C 0 1 N N N 16.037 -19.550 -16.150 -4.817 -0.670 1.748 C33 58V 20 58V C30 C21 C 0 1 N N N 16.834 -20.921 -13.689 -7.660 -0.702 1.180 C30 58V 21 58V C32 C22 C 0 1 N N N 15.289 -20.650 -15.433 -5.881 -0.027 2.644 C32 58V 22 58V C11 C23 C 0 1 N N N 13.097 -11.827 -14.243 2.204 -2.887 -0.904 C11 58V 23 58V N23 N1 N 0 1 Y N N 9.595 -8.153 -18.106 8.712 0.097 0.756 N23 58V 24 58V N9 N2 N 0 1 Y N N 14.331 -12.732 -16.079 1.478 -0.592 -0.415 N9 58V 25 58V N22 N3 N 0 1 Y N N 9.157 -8.779 -19.207 8.198 -1.146 0.369 N22 58V 26 58V N15 N4 N 0 1 Y N N 12.844 -11.294 -17.862 4.029 0.197 0.140 N15 58V 27 58V N17 N5 N 0 1 Y N N 13.853 -11.980 -19.604 3.501 2.266 0.598 N17 58V 28 58V N28 N6 N 0 1 N N N 17.291 -19.274 -15.486 -5.358 -0.771 0.383 N28 58V 29 58V N7 N7 N 0 1 N N N 15.564 -13.617 -17.923 0.618 1.547 0.016 N7 58V 30 58V O1 O1 O 0 1 N N N 19.215 -17.992 -15.288 -5.163 -0.315 -1.782 O1 58V 31 58V O31 O2 O 0 1 N N N 15.487 -20.589 -14.021 -7.111 -0.741 2.500 O31 58V 32 58V CL2 CL1 CL 0 0 N N N 17.976 -17.906 -18.639 -4.100 2.454 -1.725 CL2 58V 33 58V H1 H1 H 0 1 N N N 16.895 -16.124 -14.265 -2.599 -1.621 0.488 H1 58V 34 58V H2 H2 H 0 1 N N N 15.811 -14.141 -15.251 -0.301 -0.806 0.780 H2 58V 35 58V H3 H3 H 0 1 N N N 16.662 -15.548 -19.170 -1.352 2.879 -1.129 H3 58V 36 58V H4 H4 H 0 1 N N N 11.424 -8.515 -17.041 7.755 2.011 1.120 H4 58V 37 58V H5 H5 H 0 1 N N N 9.810 -10.389 -20.565 6.229 -1.825 -0.071 H5 58V 38 58V H6 H6 H 0 1 N N N 12.658 -10.824 -21.060 5.490 2.942 1.051 H6 58V 39 58V H7 H7 H 0 1 N N N 11.775 -10.515 -16.171 4.557 -1.817 -0.304 H7 58V 40 58V H8 H8 H 0 1 N N N 12.828 -13.150 -12.428 -0.010 -2.619 -0.590 H8 58V 41 58V H9 H9 H 0 1 N N N 13.906 -13.862 -13.676 0.544 -4.378 -0.603 H9 58V 42 58V H10 H10 H 0 1 N N N 15.293 -11.661 -13.732 1.731 -3.989 -2.810 H10 58V 43 58V H11 H11 H 0 1 N N N 14.214 -10.949 -12.485 1.177 -2.230 -2.798 H11 58V 44 58V H12 H12 H 0 1 N N N 18.122 -21.185 -15.377 -6.632 -2.446 0.428 H12 58V 45 58V H13 H13 H 0 1 N N N 18.715 -20.013 -14.152 -7.027 -1.232 -0.815 H13 58V 46 58V H14 H14 H 0 1 N N N 15.422 -18.638 -16.155 -3.919 -0.052 1.742 H14 58V 47 58V H15 H15 H 0 1 N N N 16.237 -19.864 -17.185 -4.575 -1.666 2.121 H15 58V 48 58V H16 H16 H 0 1 N N N 16.930 -22.016 -13.657 -7.811 0.334 0.880 H16 58V 49 58V H17 H17 H 0 1 N N N 17.067 -20.504 -12.698 -8.614 -1.229 1.166 H17 58V 50 58V H18 H18 H 0 1 N N N 14.215 -20.549 -15.647 -5.556 -0.069 3.684 H18 58V 51 58V H19 H19 H 0 1 N N N 15.646 -21.623 -15.801 -6.026 1.012 2.349 H19 58V 52 58V H20 H20 H 0 1 N N N 12.206 -11.258 -13.938 2.964 -3.617 -0.624 H20 58V 53 58V H21 H21 H 0 1 N N N 9.155 -7.418 -17.590 9.645 0.297 0.931 H21 58V 54 58V H22 H22 H 0 1 N N N 15.869 -13.392 -18.848 0.781 2.487 0.192 H22 58V 55 # 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 58V C18 N17 SING Y N 1 58V C18 C19 DOUB Y N 2 58V C21 N22 DOUB Y N 3 58V C21 C20 SING Y N 4 58V N17 C16 DOUB Y N 5 58V N22 N23 SING Y N 6 58V C19 C20 SING N N 7 58V C19 N15 SING Y N 8 58V C20 C24 DOUB Y N 9 58V CL2 C26 SING N N 10 58V C16 N15 SING Y N 11 58V C16 C8 SING Y N 12 58V N23 C24 SING Y N 13 58V C25 C26 DOUB Y N 14 58V C25 C6 SING Y N 15 58V N7 C8 SING N N 16 58V N7 C6 SING N N 17 58V N15 C14 SING Y N 18 58V C26 C3 SING Y N 19 58V C8 N9 DOUB Y N 20 58V C6 C5 DOUB Y N 21 58V C14 C10 DOUB Y N 22 58V C3 C2 SING N N 23 58V C3 C4 DOUB Y N 24 58V C33 N28 SING N N 25 58V C33 C32 SING N N 26 58V N9 C10 SING Y N 27 58V C5 C4 SING Y N 28 58V C10 C11 SING N N 29 58V C2 N28 SING N N 30 58V C2 O1 DOUB N N 31 58V N28 C29 SING N N 32 58V C32 O31 SING N N 33 58V C29 C30 SING N N 34 58V C11 C13 SING N N 35 58V C11 C12 SING N N 36 58V O31 C30 SING N N 37 58V C13 C12 SING N N 38 58V C4 H1 SING N N 39 58V C5 H2 SING N N 40 58V C25 H3 SING N N 41 58V C24 H4 SING N N 42 58V C21 H5 SING N N 43 58V C18 H6 SING N N 44 58V C14 H7 SING N N 45 58V C12 H8 SING N N 46 58V C12 H9 SING N N 47 58V C13 H10 SING N N 48 58V C13 H11 SING N N 49 58V C29 H12 SING N N 50 58V C29 H13 SING N N 51 58V C33 H14 SING N N 52 58V C33 H15 SING N N 53 58V C30 H16 SING N N 54 58V C30 H17 SING N N 55 58V C32 H18 SING N N 56 58V C32 H19 SING N N 57 58V C11 H20 SING N N 58 58V N23 H21 SING N N 59 58V N7 H22 SING N N 60 # 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 58V SMILES ACDLabs 12.01 "c1cc(cc(c1C(N2CCOCC2)=O)Cl)Nc6c3n(c(cn3)c4cnnc4)cc(C5CC5)n6" 58V InChI InChI 1.03 "InChI=1S/C23H22ClN7O2/c24-18-9-16(3-4-17(18)23(32)30-5-7-33-8-6-30)28-21-22-25-12-20(15-10-26-27-11-15)31(22)13-19(29-21)14-1-2-14/h3-4,9-14H,1-2,5-8H2,(H,26,27)(H,28,29)" 58V InChIKey InChI 1.03 WMGUFRGUWSBJIK-UHFFFAOYSA-N 58V SMILES_CANONICAL CACTVS 3.385 "Clc1cc(Nc2nc(cn3c(cnc23)c4c[nH]nc4)C5CC5)ccc1C(=O)N6CCOCC6" 58V SMILES CACTVS 3.385 "Clc1cc(Nc2nc(cn3c(cnc23)c4c[nH]nc4)C5CC5)ccc1C(=O)N6CCOCC6" 58V SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1Nc2c3ncc(n3cc(n2)C4CC4)c5c[nH]nc5)Cl)C(=O)N6CCOCC6" 58V SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1Nc2c3ncc(n3cc(n2)C4CC4)c5c[nH]nc5)Cl)C(=O)N6CCOCC6" # 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 58V "SYSTEMATIC NAME" ACDLabs 12.01 "(2-chloro-4-{[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}phenyl)(morpholin-4-yl)methanone" 58V "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[2-chloranyl-4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-morpholin-4-yl-methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 58V "Create component" 2015-08-26 RCSB 58V "Initial release" 2016-08-23 RCSB #