data_EML # _chem_comp.id EML _chem_comp.name "2-{ethyl[(5-{[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}isothiazol-3-yl)methyl]amino}-2-methylpropan-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H26 N8 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "SCH 1473759" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-05-11 _chem_comp.pdbx_modified_date 2021-03-01 _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 426.538 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EML _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 3MYG _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 EML C1 C1 C 0 1 Y N N -6.609 28.849 76.349 6.464 -0.679 0.199 C1 EML 1 EML N1 N1 N 0 1 N N N -2.804 32.875 78.979 0.424 -0.849 -0.431 N1 EML 2 EML O1 O1 O 0 1 N N N -1.981 36.259 84.964 -8.715 -0.469 -0.375 O1 EML 3 EML S1 S1 S 0 1 Y N N -2.440 33.080 81.757 -1.024 1.538 -0.489 S1 EML 4 EML C2 C2 C 0 1 Y N N -5.639 29.771 79.177 3.924 1.261 -0.005 C2 EML 5 EML N2 N2 N 0 1 Y N N -4.014 31.609 76.524 3.161 -2.120 -0.191 N2 EML 6 EML C3 C3 C 0 1 Y N N -5.161 30.347 80.330 2.728 1.874 -0.111 C3 EML 7 EML N3 N3 N 0 1 Y N N -5.163 30.268 77.983 3.997 -0.108 -0.040 N3 EML 8 EML C4 C4 C 0 1 N N N 1.149 36.344 84.023 -5.165 1.009 1.095 C4 EML 9 EML N4 N4 N 0 1 Y N N -7.737 27.278 75.278 8.635 -0.878 0.423 N4 EML 10 EML C5 C5 C 0 1 Y N N -3.739 31.851 79.028 1.610 -0.145 -0.291 C5 EML 11 EML N5 N5 N 0 1 Y N N -8.402 27.632 76.393 8.317 0.485 0.430 N5 EML 12 EML C6 C6 C 0 1 Y N N -4.248 31.273 77.863 2.842 -0.837 -0.184 C6 EML 13 EML N6 N6 N 0 1 Y N N -1.484 34.149 82.375 -2.711 1.476 -0.656 N6 EML 14 EML C7 C7 C 0 1 Y N N -5.558 29.878 76.721 5.028 -1.001 0.039 C7 EML 15 EML N7 N7 N 0 1 Y N N -4.248 31.387 80.225 1.598 1.173 -0.246 N7 EML 16 EML C8 C8 C 0 1 Y N N -7.764 28.598 77.085 7.023 0.612 0.298 C8 EML 17 EML N8 N8 N 0 1 N N N -0.008 36.543 83.147 -5.110 -0.303 0.438 N8 EML 18 EML C9 C9 C 0 1 Y N N -4.820 30.745 75.873 4.479 -2.249 -0.058 C9 EML 19 EML C10 C10 C 0 1 Y N N -6.615 27.996 75.204 7.489 -1.578 0.283 C10 EML 20 EML C11 C11 C 0 1 Y N N -2.195 33.468 80.087 -0.785 -0.165 -0.525 C11 EML 21 EML C12 C12 C 0 1 Y N N -1.264 34.513 80.093 -2.027 -0.702 -0.665 C12 EML 22 EML C13 C13 C 0 1 N N N 0.102 35.941 81.761 -4.484 -0.202 -0.887 C13 EML 23 EML C14 C14 C 0 1 Y N N -0.893 34.865 81.391 -3.046 0.221 -0.733 C14 EML 24 EML C15 C15 C 0 1 N N N -0.809 37.765 83.387 -6.448 -0.901 0.344 C15 EML 25 EML C16 C16 C 0 1 N N N 1.930 35.062 84.015 -3.858 1.256 1.852 C16 EML 26 EML C17 C17 C 0 1 N N N -1.715 37.635 84.633 -7.390 0.066 -0.376 C17 EML 27 EML C18 C18 C 0 1 N N N -1.840 38.043 82.348 -6.366 -2.212 -0.441 C18 EML 28 EML C19 C19 C 0 1 N N N -5.583 29.875 81.678 2.664 3.379 -0.076 C19 EML 29 EML C20 C20 C 0 1 N N N 0.068 39.049 83.402 -6.982 -1.181 1.750 C20 EML 30 EML HN1 HN1 H 0 1 N N N -2.545 33.217 78.076 0.436 -1.819 -0.464 HN1 EML 31 EML HO1 HO1 H 0 1 N N N -2.539 36.220 85.732 -9.366 0.093 -0.815 HO1 EML 32 EML H2 H2 H 0 1 N N N -6.356 28.964 79.206 4.825 1.848 0.103 H2 EML 33 EML H4 H4 H 0 1 N N N 1.867 37.130 83.748 -5.302 1.787 0.344 H4 EML 34 EML H5 H5 H 0 1 N N N 0.766 36.451 85.049 -5.999 1.030 1.796 H5 EML 35 EML HN4 HN4 H 0 1 N N N -8.034 26.591 74.615 9.525 -1.255 0.505 HN4 EML 36 EML H8 H8 H 0 1 N N N -8.078 29.071 78.004 6.477 1.543 0.271 H8 EML 37 EML H9 H9 H 0 1 N N N -4.897 30.715 74.796 5.022 -3.182 -0.030 H9 EML 38 EML H10 H10 H 0 1 N N N -5.862 27.943 74.432 7.399 -2.654 0.245 H10 EML 39 EML H12 H12 H 0 1 N N N -0.880 34.988 79.202 -2.199 -1.767 -0.720 H12 EML 40 EML H13 H13 H 0 1 N N N -0.033 36.763 81.043 -4.525 -1.172 -1.384 H13 EML 41 EML H13A H13A H 0 0 N N N 1.103 35.491 81.686 -5.017 0.536 -1.486 H13A EML 42 EML H16 H16 H 0 1 N N N 2.751 35.128 84.744 -3.679 0.435 2.546 H16 EML 43 EML H16A H16A H 0 0 N N N 1.266 34.227 84.284 -3.033 1.318 1.141 H16A EML 44 EML H15 H15 H 0 1 N N N 2.345 34.892 83.011 -3.930 2.192 2.406 H15 EML 45 EML H17 H17 H 0 1 N N N -1.210 38.111 85.486 -7.054 0.203 -1.404 H17 EML 46 EML H17A H17A H 0 0 N N N -2.671 38.138 84.427 -7.386 1.027 0.139 H17A EML 47 EML H18 H18 H 0 1 N N N -2.383 38.964 82.607 -5.696 -2.902 0.071 H18 EML 48 EML H18A H18A H 0 0 N N N -1.351 38.168 81.371 -7.359 -2.656 -0.511 H18A EML 49 EML H18B H18B H 0 0 N N N -2.547 37.202 82.299 -5.986 -2.013 -1.443 H18B EML 50 EML H19 H19 H 0 1 N N N -5.070 30.465 82.451 2.753 3.770 -1.090 H19 EML 51 EML H19A H19A H 0 0 N N N -6.671 29.998 81.785 1.712 3.692 0.351 H19A EML 52 EML H19B H19B H 0 0 N N N -5.320 28.813 81.793 3.480 3.763 0.535 H19B EML 53 EML H20 H20 H 0 1 N N N -0.569 39.927 83.583 -7.040 -0.248 2.309 H20 EML 54 EML H20A H20A H 0 0 N N N 0.819 38.970 84.202 -7.975 -1.625 1.680 H20A EML 55 EML H20B H20B H 0 0 N N N 0.575 39.158 82.432 -6.311 -1.871 2.263 H20B EML 56 # # 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 EML C1 C7 SING Y N 1 EML C1 C8 SING Y N 2 EML N1 C5 SING N N 3 EML N1 C11 SING N N 4 EML S1 N6 SING Y N 5 EML C2 C3 DOUB Y N 6 EML N2 C6 DOUB Y N 7 EML C3 C19 SING N N 8 EML N3 C2 SING Y N 9 EML N4 N5 SING Y N 10 EML C5 N7 DOUB Y N 11 EML N5 C8 DOUB Y N 12 EML C6 N3 SING Y N 13 EML C6 C5 SING Y N 14 EML C7 N3 SING Y N 15 EML N7 C3 SING Y N 16 EML N8 C4 SING N N 17 EML N8 C15 SING N N 18 EML C9 N2 SING Y N 19 EML C9 C7 DOUB Y N 20 EML C10 C1 DOUB Y N 21 EML C10 N4 SING Y N 22 EML C11 S1 SING Y N 23 EML C11 C12 DOUB Y N 24 EML C12 C14 SING Y N 25 EML C13 N8 SING N N 26 EML C14 N6 DOUB Y N 27 EML C14 C13 SING N N 28 EML C15 C20 SING N N 29 EML C15 C17 SING N N 30 EML C16 C4 SING N N 31 EML C17 O1 SING N N 32 EML C18 C15 SING N N 33 EML N1 HN1 SING N N 34 EML O1 HO1 SING N N 35 EML C2 H2 SING N N 36 EML C4 H4 SING N N 37 EML C4 H5 SING N N 38 EML N4 HN4 SING N N 39 EML C8 H8 SING N N 40 EML C9 H9 SING N N 41 EML C10 H10 SING N N 42 EML C12 H12 SING N N 43 EML C13 H13 SING N N 44 EML C13 H13A SING N N 45 EML C16 H16 SING N N 46 EML C16 H16A SING N N 47 EML C16 H15 SING N N 48 EML C17 H17 SING N N 49 EML C17 H17A SING N N 50 EML C18 H18 SING N N 51 EML C18 H18A SING N N 52 EML C18 H18B SING N N 53 EML C19 H19 SING N N 54 EML C19 H19A SING N N 55 EML C19 H19B SING N N 56 EML C20 H20 SING N N 57 EML C20 H20A SING N N 58 EML C20 H20B SING N N 59 # # 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 EML SMILES ACDLabs 12.01 "n1ncc(c1)c2cnc3n2cc(nc3Nc4snc(c4)CN(CC)C(C)(C)CO)C" EML SMILES_CANONICAL CACTVS 3.370 "CCN(Cc1cc(Nc2nc(C)cn3c(cnc23)c4c[nH]nc4)sn1)C(C)(C)CO" EML SMILES CACTVS 3.370 "CCN(Cc1cc(Nc2nc(C)cn3c(cnc23)c4c[nH]nc4)sn1)C(C)(C)CO" EML SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC[N@](Cc1cc(sn1)Nc2c3ncc(n3cc(n2)C)c4c[nH]nc4)C(C)(C)CO" EML SMILES "OpenEye OEToolkits" 1.7.0 "CCN(Cc1cc(sn1)Nc2c3ncc(n3cc(n2)C)c4c[nH]nc4)C(C)(C)CO" EML InChI InChI 1.03 "InChI=1S/C20H26N8OS/c1-5-27(20(3,4)12-29)11-15-6-17(30-26-15)25-18-19-21-9-16(14-7-22-23-8-14)28(19)10-13(2)24-18/h6-10,29H,5,11-12H2,1-4H3,(H,22,23)(H,24,25)" EML InChIKey InChI 1.03 RHGZQGXELRMGES-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 EML "SYSTEMATIC NAME" ACDLabs 12.01 "2-{ethyl[(5-{[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}-1,2-thiazol-3-yl)methyl]amino}-2-methylpropan-1-ol" EML "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-[ethyl-[[5-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]methyl]amino]-2-methyl-propan-1-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EML "Create component" 2010-05-11 RCSB EML "Modify aromatic_flag" 2011-06-04 RCSB EML "Modify descriptor" 2011-06-04 RCSB EML "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id EML _pdbx_chem_comp_synonyms.name "SCH 1473759" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##