data_EYQ # _chem_comp.id EYQ _chem_comp.name "~{N}-[5-methyl-4-[7-[[(2~{R})-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1~{H}-indol-3-yl]pyrimidin-2-yl]cyclopropanecarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H31 N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-04 _chem_comp.pdbx_modified_date 2019-05-17 _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 461.559 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EYQ _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 6GGH _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 EYQ C1 C1 C 0 1 N N N 16.987 2.412 1.416 -3.577 3.798 -0.305 C1 EYQ 1 EYQ C2 C2 C 0 1 Y N N 15.623 2.345 0.746 -4.152 2.421 -0.093 C2 EYQ 2 EYQ C3 C3 C 0 1 Y N N 15.187 1.097 0.315 -5.516 2.209 -0.143 C3 EYQ 3 EYQ C5 C4 C 0 1 Y N N 13.220 1.988 -0.522 -5.176 -0.031 0.283 C5 EYQ 4 EYQ C7 C5 C 0 1 Y N N 14.768 3.442 0.475 -3.316 1.326 0.153 C7 EYQ 5 EYQ C8 C6 C 0 1 Y N N 15.063 4.833 0.879 -1.848 1.499 0.212 C8 EYQ 6 EYQ N10 N1 N 0 1 Y N N 15.893 6.573 1.998 0.169 2.275 0.735 N10 EYQ 7 EYQ C12 C7 C 0 1 Y N N 15.061 7.138 1.075 0.406 1.230 -0.132 C12 EYQ 8 EYQ C15 C8 C 0 1 Y N N 13.270 7.710 -0.952 0.255 -0.931 -1.880 C15 EYQ 9 EYQ C16 C9 C 0 1 Y N N 13.840 8.745 -0.202 1.489 -0.407 -1.524 C16 EYQ 10 EYQ C17 C10 C 0 1 Y N N 14.748 8.489 0.823 1.573 0.668 -0.657 C17 EYQ 11 EYQ C19 C11 C 0 1 N N N 15.343 10.817 1.606 3.921 0.409 -0.366 C19 EYQ 12 EYQ O20 O1 O 0 1 N N N 14.658 11.446 0.817 3.812 -0.770 -0.629 O20 EYQ 13 EYQ C21 C12 C 0 1 N N R 16.196 11.581 2.619 5.282 1.001 -0.108 C21 EYQ 14 EYQ C23 C13 C 0 1 N N N 17.371 12.168 1.820 5.324 1.586 1.305 C23 EYQ 15 EYQ C30 C14 C 0 1 N N N 13.651 15.052 6.361 9.494 -2.707 0.538 C30 EYQ 16 EYQ C32 C15 C 0 1 N N N 11.262 2.542 -1.933 -7.050 -1.477 0.422 C32 EYQ 17 EYQ C34 C16 C 0 1 N N N 10.001 1.967 -2.535 -7.634 -2.850 0.631 C34 EYQ 18 EYQ C35 C17 C 0 1 N N N 8.799 2.867 -2.820 -9.156 -2.989 0.555 C35 EYQ 19 EYQ C36 C18 C 0 1 N N N 9.654 2.328 -3.978 -8.280 -3.534 -0.575 C36 EYQ 20 EYQ N4 N2 N 0 1 Y N N 14.007 0.951 -0.265 -5.989 0.987 0.046 N4 EYQ 21 EYQ N6 N3 N 0 1 Y N N 13.583 3.207 -0.122 -3.863 0.124 0.334 N6 EYQ 22 EYQ C9 C19 C 0 1 Y N N 15.875 5.223 1.895 -1.169 2.426 0.935 C9 EYQ 23 EYQ C13 C20 C 0 1 Y N N 14.488 6.080 0.324 -0.839 0.695 -0.498 C13 EYQ 24 EYQ C14 C21 C 0 1 Y N N 13.580 6.375 -0.700 -0.905 -0.388 -1.374 C14 EYQ 25 EYQ N18 N4 N 0 1 N N N 15.397 9.455 1.645 2.824 1.189 -0.304 N18 EYQ 26 EYQ N24 N5 N 0 1 N N N 15.477 12.628 3.390 6.304 -0.047 -0.234 N24 EYQ 27 EYQ C25 C22 C 0 1 N N N 14.284 12.107 4.091 7.655 0.517 -0.105 C25 EYQ 28 EYQ C26 C23 C 0 1 N N N 13.507 13.241 4.769 8.689 -0.590 -0.321 C26 EYQ 29 EYQ N27 N6 N 0 1 N N N 14.368 13.928 5.741 8.472 -1.659 0.664 N27 EYQ 30 EYQ C28 C24 C 0 1 N N N 15.636 14.384 5.141 7.121 -2.223 0.535 C28 EYQ 31 EYQ C29 C25 C 0 1 N N N 16.361 13.243 4.412 6.087 -1.116 0.751 C29 EYQ 32 EYQ N31 N7 N 0 1 N N N 12.010 1.703 -1.173 -5.715 -1.297 0.476 N31 EYQ 33 EYQ O33 O2 O 0 1 N N N 11.534 3.717 -2.135 -7.780 -0.534 0.204 O33 EYQ 34 EYQ H1 H1 H 0 1 N N N 17.763 2.574 0.653 -3.585 4.344 0.639 H1 EYQ 35 EYQ H2 H2 H 0 1 N N N 17.001 3.244 2.136 -2.552 3.713 -0.666 H2 EYQ 36 EYQ H3 H3 H 0 1 N N N 17.183 1.467 1.944 -4.178 4.334 -1.039 H3 EYQ 37 EYQ H4 H4 H 0 1 N N N 15.821 0.234 0.456 -6.189 3.032 -0.335 H4 EYQ 38 EYQ H5 H5 H 0 1 N N N 16.441 7.086 2.659 0.856 2.824 1.144 H5 EYQ 39 EYQ H6 H6 H 0 1 N N N 12.575 7.951 -1.743 0.203 -1.770 -2.559 H6 EYQ 40 EYQ H7 H7 H 0 1 N N N 13.569 9.767 -0.423 2.392 -0.842 -1.927 H7 EYQ 41 EYQ H8 H8 H 0 1 N N N 16.608 10.850 3.330 5.479 1.790 -0.834 H8 EYQ 42 EYQ H9 H9 H 0 1 N N N 18.028 12.735 2.496 4.566 2.364 1.399 H9 EYQ 43 EYQ H10 H10 H 0 1 N N N 17.941 11.351 1.354 5.127 0.798 2.032 H10 EYQ 44 EYQ H11 H11 H 0 1 N N N 16.984 12.838 1.038 6.309 2.015 1.492 H11 EYQ 45 EYQ H12 H12 H 0 1 N N N 14.310 15.554 7.085 10.480 -2.275 0.703 H12 EYQ 46 EYQ H13 H13 H 0 1 N N N 13.349 15.768 5.583 9.309 -3.486 1.278 H13 EYQ 47 EYQ H14 H14 H 0 1 N N N 12.757 14.675 6.879 9.450 -3.139 -0.462 H14 EYQ 48 EYQ H15 H15 H 0 1 N N N 9.757 0.937 -2.236 -7.106 -3.482 1.345 H15 EYQ 49 EYQ H16 H16 H 0 1 N N N 8.836 3.935 -2.559 -9.629 -3.713 1.219 H16 EYQ 50 EYQ H17 H17 H 0 1 N N N 7.778 2.487 -2.666 -9.734 -2.087 0.354 H17 EYQ 51 EYQ H18 H18 H 0 1 N N N 9.245 1.562 -4.654 -8.282 -2.992 -1.520 H18 EYQ 52 EYQ H19 H19 H 0 1 N N N 10.304 3.010 -4.546 -8.177 -4.617 -0.655 H19 EYQ 53 EYQ H20 H20 H 0 1 N N N 16.429 4.550 2.532 -1.622 3.171 1.572 H20 EYQ 54 EYQ H21 H21 H 0 1 N N N 13.129 5.585 -1.282 -1.863 -0.799 -1.656 H21 EYQ 55 EYQ H22 H22 H 0 1 N N N 15.983 9.076 2.361 2.901 2.112 -0.016 H22 EYQ 56 EYQ H24 H24 H 0 1 N N N 13.629 11.607 3.363 7.796 1.297 -0.853 H24 EYQ 57 EYQ H25 H25 H 0 1 N N N 14.603 11.383 4.855 7.779 0.941 0.891 H25 EYQ 58 EYQ H26 H26 H 0 1 N N N 13.172 13.960 4.007 8.583 -0.996 -1.327 H26 EYQ 59 EYQ H27 H27 H 0 1 N N N 12.632 12.823 5.289 9.692 -0.181 -0.198 H27 EYQ 60 EYQ H29 H29 H 0 1 N N N 16.289 14.770 5.938 6.997 -2.647 -0.461 H29 EYQ 61 EYQ H30 H30 H 0 1 N N N 15.421 15.188 4.421 6.980 -3.004 1.283 H30 EYQ 62 EYQ H31 H31 H 0 1 N N N 16.655 12.476 5.144 6.193 -0.710 1.757 H31 EYQ 63 EYQ H32 H32 H 0 1 N N N 17.259 13.643 3.919 5.084 -1.526 0.628 H32 EYQ 64 EYQ H33 H33 H 0 1 N N N 11.658 0.773 -1.064 -5.131 -2.052 0.650 H33 EYQ 65 # # 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 EYQ C36 C35 SING N N 1 EYQ C36 C34 SING N N 2 EYQ C35 C34 SING N N 3 EYQ C34 C32 SING N N 4 EYQ O33 C32 DOUB N N 5 EYQ C32 N31 SING N N 6 EYQ N31 C5 SING N N 7 EYQ C15 C14 DOUB Y N 8 EYQ C15 C16 SING Y N 9 EYQ C14 C13 SING Y N 10 EYQ C5 N4 DOUB Y N 11 EYQ C5 N6 SING Y N 12 EYQ N4 C3 SING Y N 13 EYQ C16 C17 DOUB Y N 14 EYQ N6 C7 DOUB Y N 15 EYQ C3 C2 DOUB Y N 16 EYQ C13 C8 SING Y N 17 EYQ C13 C12 DOUB Y N 18 EYQ C7 C2 SING Y N 19 EYQ C7 C8 SING N N 20 EYQ C2 C1 SING N N 21 EYQ O20 C19 DOUB N N 22 EYQ C17 C12 SING Y N 23 EYQ C17 N18 SING N N 24 EYQ C8 C9 DOUB Y N 25 EYQ C12 N10 SING Y N 26 EYQ C19 N18 SING N N 27 EYQ C19 C21 SING N N 28 EYQ C23 C21 SING N N 29 EYQ C9 N10 SING Y N 30 EYQ C21 N24 SING N N 31 EYQ N24 C25 SING N N 32 EYQ N24 C29 SING N N 33 EYQ C25 C26 SING N N 34 EYQ C29 C28 SING N N 35 EYQ C26 N27 SING N N 36 EYQ C28 N27 SING N N 37 EYQ N27 C30 SING N N 38 EYQ C1 H1 SING N N 39 EYQ C1 H2 SING N N 40 EYQ C1 H3 SING N N 41 EYQ C3 H4 SING N N 42 EYQ N10 H5 SING N N 43 EYQ C15 H6 SING N N 44 EYQ C16 H7 SING N N 45 EYQ C21 H8 SING N N 46 EYQ C23 H9 SING N N 47 EYQ C23 H10 SING N N 48 EYQ C23 H11 SING N N 49 EYQ C30 H12 SING N N 50 EYQ C30 H13 SING N N 51 EYQ C30 H14 SING N N 52 EYQ C34 H15 SING N N 53 EYQ C35 H16 SING N N 54 EYQ C35 H17 SING N N 55 EYQ C36 H18 SING N N 56 EYQ C36 H19 SING N N 57 EYQ C9 H20 SING N N 58 EYQ C14 H21 SING N N 59 EYQ N18 H22 SING N N 60 EYQ C25 H24 SING N N 61 EYQ C25 H25 SING N N 62 EYQ C26 H26 SING N N 63 EYQ C26 H27 SING N N 64 EYQ C28 H29 SING N N 65 EYQ C28 H30 SING N N 66 EYQ C29 H31 SING N N 67 EYQ C29 H32 SING N N 68 EYQ N31 H33 SING N N 69 # # 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 EYQ InChI InChI 1.03 "InChI=1S/C25H31N7O2/c1-15-13-27-25(30-24(34)17-7-8-17)29-21(15)19-14-26-22-18(19)5-4-6-20(22)28-23(33)16(2)32-11-9-31(3)10-12-32/h4-6,13-14,16-17,26H,7-12H2,1-3H3,(H,28,33)(H,27,29,30,34)/t16-/m1/s1" EYQ InChIKey InChI 1.03 IMKONRLYDLGQAV-MRXNPFEDSA-N EYQ SMILES_CANONICAL CACTVS 3.385 "C[C@@H](N1CCN(C)CC1)C(=O)Nc2cccc3c2[nH]cc3c4nc(NC(=O)C5CC5)ncc4C" EYQ SMILES CACTVS 3.385 "C[CH](N1CCN(C)CC1)C(=O)Nc2cccc3c2[nH]cc3c4nc(NC(=O)C5CC5)ncc4C" EYQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cnc(nc1c2c[nH]c3c2cccc3NC(=O)[C@@H](C)N4CCN(CC4)C)NC(=O)C5CC5" EYQ SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cnc(nc1c2c[nH]c3c2cccc3NC(=O)C(C)N4CCN(CC4)C)NC(=O)C5CC5" # _pdbx_chem_comp_identifier.comp_id EYQ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "~{N}-[5-methyl-4-[7-[[(2~{R})-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1~{H}-indol-3-yl]pyrimidin-2-yl]cyclopropanecarboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EYQ "Create component" 2018-05-04 EBI EYQ "Initial release" 2019-05-22 RCSB ##