data_EW1 # _chem_comp.id EW1 _chem_comp.name ;[3-(4-amino-6-methyl-1H-imidazo[4,5-c]pyridin-1-yl)azetidin-1-yl][1-({1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl}methyl )-1H-pyrrol-3-yl]methanone ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H37 N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms MTF1497 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-05 _chem_comp.pdbx_modified_date 2020-06-17 _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 487.640 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EW1 _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 6CBX _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 EW1 C4 C1 C 0 1 Y N N -16.356 4.164 -12.840 6.542 0.489 1.011 C4 EW1 1 EW1 C5 C2 C 0 1 Y N N -15.310 2.647 -13.886 4.509 0.789 0.311 C5 EW1 2 EW1 C6 C3 C 0 1 N N N -15.340 3.552 -16.261 4.264 -1.067 -1.381 C6 EW1 3 EW1 N1 N1 N 0 1 Y N N -15.617 3.586 -14.830 4.988 -0.286 -0.376 N1 EW1 4 EW1 C7 C4 C 0 1 N N N -14.280 2.498 -16.693 3.758 -0.230 -2.570 C7 EW1 5 EW1 C8 C5 C 0 1 N N N -14.351 4.665 -16.658 2.781 -1.297 -1.038 C8 EW1 6 EW1 N2 N2 N 0 1 N N N -13.371 3.616 -16.997 2.521 -0.048 -1.787 N2 EW1 7 EW1 C9 C6 C 0 1 N N N -12.143 3.861 -17.462 1.546 0.882 -1.764 C9 EW1 8 EW1 C10 C7 C 0 1 Y N N -11.217 2.723 -17.622 0.421 0.746 -0.824 C10 EW1 9 EW1 C11 C8 C 0 1 Y N N -11.317 1.492 -16.999 -0.638 1.599 -0.680 C11 EW1 10 EW1 C12 C9 C 0 1 N N N -9.990 -0.638 -16.896 -2.689 1.751 0.729 C12 EW1 11 EW1 N3 N3 N 0 1 Y N N -10.278 0.704 -17.395 -1.445 1.117 0.284 N3 EW1 12 EW1 C13 C10 C 0 1 N N N -8.716 -0.696 -16.113 -3.858 1.224 -0.106 C13 EW1 13 EW1 C14 C11 C 0 1 N N N -8.874 0.014 -14.776 -4.051 -0.269 0.170 C14 EW1 14 EW1 C15 C12 C 0 1 N N N -7.576 -0.025 -13.990 -5.259 -0.777 -0.621 C15 EW1 15 EW1 N4 N4 N 0 1 N N N -7.103 -1.407 -13.784 -6.457 -0.027 -0.222 N4 EW1 16 EW1 O O1 O 0 1 N N N -11.815 4.972 -17.869 1.595 1.834 -2.520 O EW1 17 EW1 C3 C13 C 0 1 Y N N -16.290 4.589 -14.160 6.279 -0.498 0.045 C3 EW1 18 EW1 C2 C14 C 0 1 Y N N -16.882 5.773 -14.594 7.284 -1.410 -0.269 C2 EW1 19 EW1 N N5 N 0 1 Y N N -15.728 2.939 -12.683 5.418 1.237 1.127 N EW1 20 EW1 C27 C15 C 0 1 Y N N -17.024 4.980 -11.918 7.805 0.508 1.623 C27 EW1 21 EW1 N5 N6 N 0 1 N N N -17.146 4.659 -10.635 8.095 1.465 2.586 N5 EW1 22 EW1 N6 N7 N 0 1 Y N N -17.550 6.157 -12.318 8.718 -0.385 1.282 N6 EW1 23 EW1 C1 C16 C 0 1 Y N N -17.446 6.573 -13.599 8.488 -1.318 0.371 C1 EW1 24 EW1 C C17 C 0 1 N N N -17.954 7.956 -13.896 9.578 -2.303 0.035 C EW1 25 EW1 C26 C18 C 0 1 Y N N -10.037 2.671 -18.450 0.206 -0.336 0.144 C26 EW1 26 EW1 C25 C19 C 0 1 Y N N -9.510 1.427 -18.279 -0.940 -0.047 0.785 C25 EW1 27 EW1 C17 C20 C 0 1 N N N -8.230 -2.114 -15.854 -5.137 1.976 0.273 C17 EW1 28 EW1 C16 C21 C 0 1 N N N -6.930 -2.094 -15.077 -6.313 1.403 -0.521 C16 EW1 29 EW1 C18 C22 C 0 1 N N R -6.020 -1.601 -12.798 -7.660 -0.579 -0.859 C18 EW1 30 EW1 C24 C23 C 0 1 N N N -4.797 -0.890 -13.310 -7.736 -2.068 -0.597 C24 EW1 31 EW1 C23 C24 C 0 1 N N N -3.585 -0.919 -12.764 -7.563 -2.532 0.600 C23 EW1 32 EW1 C22 C25 C 0 1 N N N -3.189 -1.616 -11.499 -7.282 -1.590 1.752 C22 EW1 33 EW1 C21 C26 C 0 1 N N N -3.983 -1.180 -10.262 -8.565 -0.824 2.081 C21 EW1 34 EW1 C20 C27 C 0 1 N N N -5.383 -1.773 -10.302 -8.697 0.407 1.201 C20 EW1 35 EW1 C19 C28 C 0 1 N N N -6.318 -1.178 -11.351 -8.906 0.085 -0.268 C19 EW1 36 EW1 H1 H1 H 0 1 N N N -14.768 1.741 -14.115 3.517 1.202 0.200 H1 EW1 37 EW1 H2 H2 H 0 1 N N N -16.239 3.533 -16.895 4.791 -1.974 -1.676 H2 EW1 38 EW1 H3 H3 H 0 1 N N N -14.567 1.892 -17.565 4.318 0.691 -2.728 H3 EW1 39 EW1 H4 H4 H 0 1 N N N -13.937 1.837 -15.884 3.620 -0.806 -3.486 H4 EW1 40 EW1 H5 H5 H 0 1 N N N -14.047 5.321 -15.829 2.354 -2.185 -1.503 H5 EW1 41 EW1 H6 H6 H 0 1 N N N -14.675 5.279 -17.512 2.561 -1.228 0.028 H6 EW1 42 EW1 H7 H7 H 0 1 N N N -12.095 1.202 -16.308 -0.799 2.507 -1.244 H7 EW1 43 EW1 H8 H8 H 0 1 N N N -10.818 -0.958 -16.247 -2.859 1.518 1.780 H8 EW1 44 EW1 H9 H9 H 0 1 N N N -9.909 -1.323 -17.753 -2.611 2.831 0.605 H9 EW1 45 EW1 H10 H10 H 0 1 N N N -7.937 -0.171 -16.685 -3.646 1.376 -1.164 H10 EW1 46 EW1 H11 H11 H 0 1 N N N -9.156 1.062 -14.955 -3.160 -0.815 -0.138 H11 EW1 47 EW1 H12 H12 H 0 1 N N N -9.663 -0.484 -14.194 -4.224 -0.423 1.235 H12 EW1 48 EW1 H13 H13 H 0 1 N N N -6.808 0.536 -14.543 -5.081 -0.635 -1.687 H13 EW1 49 EW1 H14 H14 H 0 1 N N N -7.739 0.446 -13.009 -5.409 -1.837 -0.416 H14 EW1 50 EW1 H16 H16 H 0 1 N N N -16.903 6.055 -15.636 7.113 -2.181 -1.006 H16 EW1 51 EW1 H17 H17 H 0 1 N N N -17.636 5.386 -10.154 7.425 2.120 2.837 H17 EW1 52 EW1 H18 H18 H 0 1 N N N -17.656 3.803 -10.553 8.968 1.478 3.009 H18 EW1 53 EW1 H19 H19 H 0 1 N N N -18.341 8.411 -12.972 10.183 -1.912 -0.782 H19 EW1 54 EW1 H20 H20 H 0 1 N N N -17.132 8.571 -14.291 10.208 -2.461 0.911 H20 EW1 55 EW1 H21 H21 H 0 1 N N N -18.760 7.898 -14.642 9.130 -3.251 -0.266 H21 EW1 56 EW1 H22 H22 H 0 1 N N N -9.650 3.459 -19.079 0.844 -1.191 0.311 H22 EW1 57 EW1 H23 H23 H 0 1 N N N -8.619 1.061 -18.766 -1.390 -0.642 1.566 H23 EW1 58 EW1 H24 H24 H 0 1 N N N -8.990 -2.657 -15.274 -5.326 1.857 1.340 H24 EW1 59 EW1 H25 H25 H 0 1 N N N -8.069 -2.623 -16.816 -5.020 3.034 0.039 H25 EW1 60 EW1 H26 H26 H 0 1 N N N -6.603 -3.128 -14.895 -6.129 1.535 -1.588 H26 EW1 61 EW1 H27 H27 H 0 1 N N N -6.166 -1.566 -15.666 -7.228 1.927 -0.243 H27 EW1 62 EW1 H28 H28 H 0 1 N N N -5.784 -2.675 -12.773 -7.622 -0.396 -1.933 H28 EW1 63 EW1 H29 H29 H 0 1 N N N -4.915 -0.300 -14.207 -7.936 -2.748 -1.412 H29 EW1 64 EW1 H30 H30 H 0 1 N N N -2.806 -0.385 -13.287 -7.620 -3.595 0.778 H30 EW1 65 EW1 H31 H31 H 0 1 N N N -3.338 -2.697 -11.640 -6.964 -2.163 2.623 H31 EW1 66 EW1 H32 H32 H 0 1 N N N -2.124 -1.414 -11.313 -6.499 -0.888 1.467 H32 EW1 67 EW1 H33 H33 H 0 1 N N N -3.466 -1.530 -9.356 -9.424 -1.475 1.918 H33 EW1 68 EW1 H34 H34 H 0 1 N N N -4.053 -0.082 -10.243 -8.541 -0.516 3.126 H34 EW1 69 EW1 H35 H35 H 0 1 N N N -5.843 -1.623 -9.314 -9.544 0.997 1.552 H35 EW1 70 EW1 H36 H36 H 0 1 N N N -5.289 -2.850 -10.503 -7.792 1.005 1.301 H36 EW1 71 EW1 H37 H37 H 0 1 N N N -6.243 -0.082 -11.293 -9.112 1.007 -0.812 H37 EW1 72 EW1 H38 H38 H 0 1 N N N -7.345 -1.489 -11.109 -9.755 -0.590 -0.371 H38 EW1 73 # # 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 EW1 C26 C25 DOUB Y N 1 EW1 C26 C10 SING Y N 2 EW1 C25 N3 SING Y N 3 EW1 O C9 DOUB N N 4 EW1 C10 C9 SING N N 5 EW1 C10 C11 DOUB Y N 6 EW1 C9 N2 SING N N 7 EW1 N3 C11 SING Y N 8 EW1 N3 C12 SING N N 9 EW1 N2 C7 SING N N 10 EW1 N2 C8 SING N N 11 EW1 C12 C13 SING N N 12 EW1 C7 C6 SING N N 13 EW1 C8 C6 SING N N 14 EW1 C6 N1 SING N N 15 EW1 C13 C17 SING N N 16 EW1 C13 C14 SING N N 17 EW1 C17 C16 SING N N 18 EW1 C16 N4 SING N N 19 EW1 N1 C3 SING Y N 20 EW1 N1 C5 SING Y N 21 EW1 C14 C15 SING N N 22 EW1 C2 C3 DOUB Y N 23 EW1 C2 C1 SING Y N 24 EW1 C3 C4 SING Y N 25 EW1 C15 N4 SING N N 26 EW1 C C1 SING N N 27 EW1 C5 N DOUB Y N 28 EW1 N4 C18 SING N N 29 EW1 C1 N6 DOUB Y N 30 EW1 C24 C18 SING N N 31 EW1 C24 C23 DOUB N N 32 EW1 C4 N SING Y N 33 EW1 C4 C27 DOUB Y N 34 EW1 C18 C19 SING N N 35 EW1 C23 C22 SING N N 36 EW1 N6 C27 SING Y N 37 EW1 C27 N5 SING N N 38 EW1 C22 C21 SING N N 39 EW1 C19 C20 SING N N 40 EW1 C20 C21 SING N N 41 EW1 C5 H1 SING N N 42 EW1 C6 H2 SING N N 43 EW1 C7 H3 SING N N 44 EW1 C7 H4 SING N N 45 EW1 C8 H5 SING N N 46 EW1 C8 H6 SING N N 47 EW1 C11 H7 SING N N 48 EW1 C12 H8 SING N N 49 EW1 C12 H9 SING N N 50 EW1 C13 H10 SING N N 51 EW1 C14 H11 SING N N 52 EW1 C14 H12 SING N N 53 EW1 C15 H13 SING N N 54 EW1 C15 H14 SING N N 55 EW1 C2 H16 SING N N 56 EW1 N5 H17 SING N N 57 EW1 N5 H18 SING N N 58 EW1 C H19 SING N N 59 EW1 C H20 SING N N 60 EW1 C H21 SING N N 61 EW1 C26 H22 SING N N 62 EW1 C25 H23 SING N N 63 EW1 C17 H24 SING N N 64 EW1 C17 H25 SING N N 65 EW1 C16 H26 SING N N 66 EW1 C16 H27 SING N N 67 EW1 C18 H28 SING N N 68 EW1 C24 H29 SING N N 69 EW1 C23 H30 SING N N 70 EW1 C22 H31 SING N N 71 EW1 C22 H32 SING N N 72 EW1 C21 H33 SING N N 73 EW1 C21 H34 SING N N 74 EW1 C20 H35 SING N N 75 EW1 C20 H36 SING N N 76 EW1 C19 H37 SING N N 77 EW1 C19 H38 SING N N 78 # # 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 EW1 SMILES ACDLabs 12.01 "c65ncn(C1CN(C1)C(c4cn(CC2CCN(CC2)C3CCCCC=C3)cc4)=O)c5cc(nc6N)C" EW1 InChI InChI 1.03 "InChI=1S/C28H37N7O/c1-20-14-25-26(27(29)31-20)30-19-35(25)24-17-34(18-24)28(36)22-10-11-32(16-22)15-21-8-12-33(13-9-21)23-6-4-2-3-5-7-23/h4,6,10-11,14,16,19,21,23-24H,2-3,5,7-9,12-13,15,17-18H2,1H3,(H2,29,31)/t23-/m0/s1" EW1 InChIKey InChI 1.03 HQHAEFHJXLPTMM-QHCPKHFHSA-N EW1 SMILES_CANONICAL CACTVS 3.385 "Cc1cc2n(cnc2c(N)n1)[C@@H]3CN(C3)C(=O)c4ccn(C[C@H]5CCN(CC5)[C@@H]6CCCCC=C6)c4" EW1 SMILES CACTVS 3.385 "Cc1cc2n(cnc2c(N)n1)[CH]3CN(C3)C(=O)c4ccn(C[CH]5CCN(CC5)[CH]6CCCCC=C6)c4" EW1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc2c(c(n1)N)ncn2C3CN(C3)C(=O)c4ccn(c4)CC5CCN(CC5)[C@@H]6CCCCC=C6" EW1 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc2c(c(n1)N)ncn2C3CN(C3)C(=O)c4ccn(c4)CC5CCN(CC5)C6CCCCC=C6" # # 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 EW1 "SYSTEMATIC NAME" ACDLabs 12.01 "[3-(4-amino-6-methyl-1H-imidazo[4,5-c]pyridin-1-yl)azetidin-1-yl][1-({1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl}methyl)-1H-pyrrol-3-yl]methanone" EW1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[3-(4-azanyl-6-methyl-imidazo[4,5-c]pyridin-1-yl)azetidin-1-yl]-[1-[[1-[(1~{R})-cyclohept-2-en-1-yl]piperidin-4-yl]methyl]pyrrol-3-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 EW1 "Create component" 2018-02-05 RCSB EW1 "Initial release" 2018-03-14 RCSB EW1 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id EW1 _pdbx_chem_comp_synonyms.name MTF1497 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##