data_8M1 # _chem_comp.id 8M1 _chem_comp.name "N-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]-N-{trans-4-[(quinazolin-2-yl)amino]cyclohexyl}acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H28 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-15 _chem_comp.pdbx_modified_date 2018-08-24 _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 440.540 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8M1 _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 5US0 _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 8M1 C5 C1 C 0 1 N N N 8.101 -23.172 38.681 0.498 -2.716 -0.069 C5 8M1 1 8M1 C7 C2 C 0 1 N N N 9.570 -22.731 38.760 0.237 -2.083 -1.437 C7 8M1 2 8M1 C8 C3 C 0 1 N N N 9.783 -21.673 39.859 -1.267 -2.070 -1.714 C8 8M1 3 8M1 C17 C4 C 0 1 Y N N 12.955 -20.301 44.209 -5.692 1.822 0.519 C17 8M1 4 8M1 C20 C5 C 0 1 Y N N 15.091 -22.087 44.130 -8.410 1.831 -0.018 C20 8M1 5 8M1 C21 C6 C 0 1 Y N N 13.916 -22.444 43.534 -7.656 0.800 -0.493 C21 8M1 6 8M1 C22 C7 C 0 1 Y N N 12.814 -21.559 43.543 -6.278 0.773 -0.235 C22 8M1 7 8M1 C24 C8 C 0 1 Y N N 8.084 -25.637 38.117 2.675 -1.541 0.123 C24 8M1 8 8M1 C26 C9 C 0 1 Y N N 7.269 -27.733 39.038 4.787 -0.406 0.153 C26 8M1 9 8M1 C28 C10 C 0 1 Y N N 9.587 -27.503 38.334 2.743 0.842 -0.138 C28 8M1 10 8M1 C1 C11 C 0 1 N N N 7.234 -25.087 35.389 1.746 -5.140 0.718 C1 8M1 11 8M1 C2 C12 C 0 1 N N N 7.491 -24.008 36.422 2.556 -3.885 0.512 C2 8M1 12 8M1 O3 O1 O 0 1 N N N 7.319 -22.859 36.055 3.762 -3.917 0.630 O3 8M1 13 8M1 N4 N1 N 0 1 N N N 7.890 -24.288 37.714 1.939 -2.729 0.197 N4 8M1 14 8M1 C9 C13 C 0 1 N N N 9.260 -22.196 41.213 -1.978 -1.255 -0.632 C9 8M1 15 8M1 C11 C14 C 0 1 N N N 7.759 -22.483 41.074 -1.717 -1.888 0.737 C11 8M1 16 8M1 C12 C15 C 0 1 N N N 7.568 -23.602 40.053 -0.213 -1.902 1.014 C12 8M1 17 8M1 N13 N2 N 0 1 N N N 9.429 -21.252 42.337 -3.419 -1.242 -0.897 N13 8M1 18 8M1 C14 C16 C 0 1 Y N N 10.642 -20.978 42.952 -4.201 -0.208 -0.417 C14 8M1 19 8M1 N15 N3 N 0 1 Y N N 10.755 -19.794 43.575 -3.618 0.763 0.284 N15 8M1 20 8M1 C16 C17 C 0 1 Y N N 11.855 -19.421 44.218 -4.308 1.775 0.767 C16 8M1 21 8M1 C18 C18 C 0 1 Y N N 14.171 -19.974 44.838 -6.499 2.864 0.998 C18 8M1 22 8M1 C19 C19 C 0 1 Y N N 15.219 -20.856 44.793 -7.834 2.858 0.728 C19 8M1 23 8M1 N23 N4 N 0 1 Y N N 11.640 -21.862 42.930 -5.493 -0.216 -0.680 N23 8M1 24 8M1 C25 C20 C 0 1 Y N N 7.042 -26.416 38.658 4.060 -1.576 0.226 C25 8M1 25 8M1 C27 C21 C 0 1 Y N N 8.551 -28.281 38.865 4.131 0.811 -0.023 C27 8M1 26 8M1 C29 C22 C 0 1 Y N N 9.356 -26.195 37.961 2.019 -0.330 -0.059 C29 8M1 27 8M1 C30 C23 C 0 1 Y N N 8.875 -29.685 39.240 4.911 2.073 -0.089 C30 8M1 28 8M1 C31 C24 C 0 1 Y N N 8.021 -30.647 39.836 4.385 3.368 -0.262 C31 8M1 29 8M1 N32 N5 N 0 1 Y N N 8.718 -31.747 39.999 5.381 4.213 -0.268 N32 8M1 30 8M1 N33 N6 N 0 1 Y N N 10.025 -31.529 39.507 6.573 3.498 -0.100 N33 8M1 31 8M1 C34 C25 C 0 1 N N N 11.131 -32.485 39.484 7.920 4.072 -0.049 C34 8M1 32 8M1 C35 C26 C 0 1 Y N N 10.104 -30.265 39.046 6.266 2.189 0.013 C35 8M1 33 8M1 H1 H1 H 0 1 N N N 7.509 -22.308 38.346 0.118 -3.738 -0.063 H1 8M1 34 8M1 H2 H2 H 0 1 N N N 10.195 -23.608 38.982 0.617 -1.062 -1.443 H2 8M1 35 8M1 H3 H3 H 0 1 N N N 9.868 -22.305 37.791 0.743 -2.664 -2.208 H3 8M1 36 8M1 H4 H4 H 0 1 N N N 10.857 -21.451 39.946 -1.453 -1.619 -2.689 H4 8M1 37 8M1 H5 H5 H 0 1 N N N 9.239 -20.755 39.590 -1.647 -3.092 -1.708 H5 8M1 38 8M1 H6 H6 H 0 1 N N N 15.934 -22.761 44.091 -9.471 1.850 -0.218 H6 8M1 39 8M1 H7 H7 H 0 1 N N N 13.828 -23.407 43.053 -8.118 0.009 -1.066 H7 8M1 40 8M1 H8 H8 H 0 1 N N N 6.472 -28.327 39.460 5.863 -0.433 0.234 H8 8M1 41 8M1 H9 H9 H 0 1 N N N 10.572 -27.929 38.216 2.233 1.784 -0.275 H9 8M1 42 8M1 H10 H10 H 0 1 N N N 6.922 -24.622 34.442 1.707 -5.704 -0.213 H10 8M1 43 8M1 H11 H11 H 0 1 N N N 8.155 -25.666 35.227 2.211 -5.749 1.493 H11 8M1 44 8M1 H12 H12 H 0 1 N N N 6.439 -25.756 35.748 0.734 -4.873 1.024 H12 8M1 45 8M1 H13 H13 H 0 1 N N N 9.777 -23.138 41.447 -1.598 -0.234 -0.638 H13 8M1 46 8M1 H14 H14 H 0 1 N N N 7.239 -21.576 40.731 -2.224 -1.308 1.508 H14 8M1 47 8M1 H15 H15 H 0 1 N N N 7.350 -22.795 42.046 -2.097 -2.910 0.743 H15 8M1 48 8M1 H16 H16 H 0 1 N N N 6.497 -23.836 39.968 -0.027 -2.353 1.989 H16 8M1 49 8M1 H17 H17 H 0 1 N N N 8.113 -24.496 40.389 0.167 -0.880 1.008 H17 8M1 50 8M1 H18 H18 H 0 1 N N N 9.091 -20.372 42.003 -3.824 -1.959 -1.409 H18 8M1 51 8M1 H19 H19 H 0 1 N N N 11.905 -18.472 44.732 -3.822 2.551 1.340 H19 8M1 52 8M1 H20 H20 H 0 1 N N N 14.278 -19.031 45.354 -6.065 3.666 1.577 H20 8M1 53 8M1 H21 H21 H 0 1 N N N 16.153 -20.602 45.272 -8.455 3.663 1.093 H21 8M1 54 8M1 H22 H22 H 0 1 N N N 6.059 -25.986 38.778 4.567 -2.519 0.363 H22 8M1 55 8M1 H23 H23 H 0 1 N N N 10.159 -25.602 37.548 0.942 -0.305 -0.139 H23 8M1 56 8M1 H24 H24 H 0 1 N N N 6.986 -30.501 40.107 3.340 3.618 -0.372 H24 8M1 57 8M1 H25 H25 H 0 1 N N N 10.800 -33.440 39.919 8.172 4.317 0.983 H25 8M1 58 8M1 H26 H26 H 0 1 N N N 11.453 -32.648 38.445 8.638 3.349 -0.436 H26 8M1 59 8M1 H27 H27 H 0 1 N N N 11.972 -32.087 40.071 7.952 4.977 -0.656 H27 8M1 60 8M1 H28 H28 H 0 1 N N N 10.972 -29.796 38.606 6.967 1.380 0.157 H28 8M1 61 # 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 8M1 C1 C2 SING N N 1 8M1 O3 C2 DOUB N N 2 8M1 C2 N4 SING N N 3 8M1 N4 C24 SING N N 4 8M1 N4 C5 SING N N 5 8M1 C29 C24 DOUB Y N 6 8M1 C29 C28 SING Y N 7 8M1 C24 C25 SING Y N 8 8M1 C28 C27 DOUB Y N 9 8M1 C25 C26 DOUB Y N 10 8M1 C5 C7 SING N N 11 8M1 C5 C12 SING N N 12 8M1 C7 C8 SING N N 13 8M1 C27 C26 SING Y N 14 8M1 C27 C30 SING N N 15 8M1 C35 C30 DOUB Y N 16 8M1 C35 N33 SING Y N 17 8M1 C30 C31 SING Y N 18 8M1 C34 N33 SING N N 19 8M1 N33 N32 SING Y N 20 8M1 C31 N32 DOUB Y N 21 8M1 C8 C9 SING N N 22 8M1 C12 C11 SING N N 23 8M1 C11 C9 SING N N 24 8M1 C9 N13 SING N N 25 8M1 N13 C14 SING N N 26 8M1 N23 C14 DOUB Y N 27 8M1 N23 C22 SING Y N 28 8M1 C14 N15 SING Y N 29 8M1 C21 C22 SING Y N 30 8M1 C21 C20 DOUB Y N 31 8M1 C22 C17 DOUB Y N 32 8M1 N15 C16 DOUB Y N 33 8M1 C20 C19 SING Y N 34 8M1 C17 C16 SING Y N 35 8M1 C17 C18 SING Y N 36 8M1 C19 C18 DOUB Y N 37 8M1 C5 H1 SING N N 38 8M1 C7 H2 SING N N 39 8M1 C7 H3 SING N N 40 8M1 C8 H4 SING N N 41 8M1 C8 H5 SING N N 42 8M1 C20 H6 SING N N 43 8M1 C21 H7 SING N N 44 8M1 C26 H8 SING N N 45 8M1 C28 H9 SING N N 46 8M1 C1 H10 SING N N 47 8M1 C1 H11 SING N N 48 8M1 C1 H12 SING N N 49 8M1 C9 H13 SING N N 50 8M1 C11 H14 SING N N 51 8M1 C11 H15 SING N N 52 8M1 C12 H16 SING N N 53 8M1 C12 H17 SING N N 54 8M1 N13 H18 SING N N 55 8M1 C16 H19 SING N N 56 8M1 C18 H20 SING N N 57 8M1 C19 H21 SING N N 58 8M1 C25 H22 SING N N 59 8M1 C29 H23 SING N N 60 8M1 C31 H24 SING N N 61 8M1 C34 H25 SING N N 62 8M1 C34 H26 SING N N 63 8M1 C34 H27 SING N N 64 8M1 C35 H28 SING N N 65 # 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 8M1 SMILES ACDLabs 12.01 "C3(CCC(Nc2ncc1ccccc1n2)CC3)N(c4ccc(cc4)c5cnn(C)c5)C(C)=O" 8M1 InChI InChI 1.03 "InChI=1S/C26H28N6O/c1-18(33)32(23-11-7-19(8-12-23)21-16-28-31(2)17-21)24-13-9-22(10-14-24)29-26-27-15-20-5-3-4-6-25(20)30-26/h3-8,11-12,15-17,22,24H,9-10,13-14H2,1-2H3,(H,27,29,30)/t22-,24-" 8M1 InChIKey InChI 1.03 FNRJTMUROZAOIB-HCGLCNNCSA-N 8M1 SMILES_CANONICAL CACTVS 3.385 "Cn1cc(cn1)c2ccc(cc2)N([C@@H]3CC[C@H](CC3)Nc4ncc5ccccc5n4)C(C)=O" 8M1 SMILES CACTVS 3.385 "Cn1cc(cn1)c2ccc(cc2)N([CH]3CC[CH](CC3)Nc4ncc5ccccc5n4)C(C)=O" 8M1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)N(c1ccc(cc1)c2cnn(c2)C)C3CCC(CC3)Nc4ncc5ccccc5n4" 8M1 SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)N(c1ccc(cc1)c2cnn(c2)C)C3CCC(CC3)Nc4ncc5ccccc5n4" # 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 8M1 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]-N-{trans-4-[(quinazolin-2-yl)amino]cyclohexyl}acetamide" 8M1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[4-(1-methylpyrazol-4-yl)phenyl]-~{N}-[4-(quinazolin-2-ylamino)cyclohexyl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8M1 "Create component" 2017-02-15 RCSB 8M1 "Initial release" 2018-08-29 RCSB #