data_A4M # _chem_comp.id A4M _chem_comp.name "[3-(6-amino-2-methyl-9H-purin-9-yl)azetidin-1-yl]{5-[(4-cycloheptylpiperazin-1-yl)methyl]-1-methyl-1H-pyrazol-3-yl}methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H38 N10 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-06 _chem_comp.pdbx_modified_date 2017-07-28 _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 506.646 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A4M _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 5WCG _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 A4M C4 C1 C 0 1 Y N N 2.077 20.604 31.039 -7.193 1.754 0.189 C4 A4M 1 A4M C5 C2 C 0 1 Y N N 3.057 18.958 30.137 -5.080 1.937 -0.261 C5 A4M 2 A4M C6 C3 C 0 1 N N N 1.151 17.252 30.045 -4.399 -0.478 -0.529 C6 A4M 3 A4M N1 N1 N 0 1 Y N N 0.325 21.987 31.884 -9.304 0.807 0.597 N1 A4M 4 A4M C7 C4 C 0 1 N N N 0.079 17.211 28.924 -3.709 -0.375 -1.902 C7 A4M 5 A4M C8 C5 C 0 1 N N N 0.996 16.223 26.827 -1.314 -1.341 -1.565 C8 A4M 6 A4M N2 N2 N 0 1 Y N N -0.183 19.756 31.148 -7.511 -0.581 0.146 N2 A4M 7 A4M C9 C6 C 0 1 Y N N 2.097 15.562 26.146 -0.253 -1.577 -0.565 C9 A4M 8 A4M C10 C7 C 0 1 N N N 3.103 13.987 23.182 1.096 -1.406 2.711 C10 A4M 9 A4M C11 C8 C 0 1 Y N N 4.021 14.775 25.419 1.635 -2.180 0.400 C11 A4M 10 A4M C12 C9 C 0 1 N N N 5.468 14.393 25.272 3.014 -2.716 0.685 C12 A4M 11 A4M N3 N3 N 0 1 Y N N 3.309 20.162 30.590 -6.160 2.612 0.009 N3 A4M 12 A4M C13 C10 C 0 1 N N N 6.227 16.539 24.414 5.303 -2.051 1.115 C13 A4M 13 A4M C14 C11 C 0 1 N N N 6.820 17.248 23.202 6.267 -0.863 1.098 C14 A4M 14 A4M C15 C12 C 0 1 N N N 8.945 17.463 21.909 7.351 0.754 -0.344 C15 A4M 15 A4M N4 N4 N 0 1 Y N N 1.754 18.566 30.284 -5.353 0.602 -0.267 N4 A4M 16 A4M O O1 O 0 1 N N N -0.055 16.364 26.184 -1.145 -1.676 -2.721 O A4M 17 A4M N5 N5 N 0 1 N N N 1.147 16.666 28.080 -2.470 -0.754 -1.196 N5 A4M 18 A4M C25 C13 C 0 1 N N N 1.991 16.255 29.217 -3.006 -0.235 0.080 C25 A4M 19 A4M C3 C14 C 0 1 Y N N 1.110 19.638 30.856 -6.688 0.455 0.017 C3 A4M 20 A4M C1 C15 C 0 1 Y N N -0.513 20.958 31.655 -8.785 -0.395 0.421 C1 A4M 21 A4M C2 C16 C 0 1 N N N -1.956 21.179 31.987 -9.680 -1.599 0.558 C2 A4M 22 A4M C C17 C 0 1 Y N N 1.640 21.823 31.579 -8.557 1.901 0.493 C A4M 23 A4M N N6 N 0 1 N N N 2.455 22.860 31.798 -9.110 3.156 0.680 N A4M 24 A4M C24 C18 C 0 1 Y N N 3.449 15.389 26.502 1.006 -2.178 -0.799 C24 A4M 25 A4M N7 N7 N 0 1 Y N N 3.040 14.591 24.505 0.799 -1.605 1.291 N7 A4M 26 A4M N6 N8 N 0 1 Y N N 1.846 15.065 24.930 -0.297 -1.262 0.714 N6 A4M 27 A4M N8 N9 N 0 1 N N N 6.105 15.097 24.152 3.990 -1.621 0.613 N8 A4M 28 A4M C23 C19 C 0 1 N N N 7.445 14.563 23.878 4.097 -1.100 -0.757 C23 A4M 29 A4M C22 C20 C 0 1 N N N 8.070 15.265 22.680 5.062 0.088 -0.774 C22 A4M 30 A4M N9 N10 N 0 1 N N N 8.164 16.717 22.919 6.375 -0.342 -0.272 N9 A4M 31 A4M C21 C21 C 0 1 N N N 9.123 18.977 22.169 8.764 0.209 -0.052 C21 A4M 32 A4M C20 C22 C 0 1 N N N 10.396 19.614 21.628 9.812 1.093 -0.540 C20 A4M 33 A4M C19 C23 C 0 1 N N N 10.431 19.874 20.126 9.774 2.479 0.136 C19 A4M 34 A4M C18 C24 C 0 1 N N N 10.163 18.634 19.270 8.703 3.305 -0.525 C18 A4M 35 A4M C17 C25 C 0 1 N N N 8.767 18.099 19.319 7.355 3.223 0.216 C17 A4M 36 A4M C16 C26 C 0 1 N N N 8.403 17.183 20.479 7.018 1.796 0.689 C16 A4M 37 A4M H1 H1 H 0 1 N N N 3.812 18.330 29.687 -4.109 2.372 -0.452 H1 A4M 38 A4M H2 H2 H 0 1 N N N 0.777 16.787 30.969 -4.806 -1.466 -0.315 H2 A4M 39 A4M H3 H3 H 0 1 N N N -0.307 18.193 28.612 -4.050 -1.119 -2.622 H3 A4M 40 A4M H4 H4 H 0 1 N N N -0.763 16.528 29.109 -3.692 0.635 -2.310 H4 A4M 41 A4M H5 H5 H 0 1 N N N 2.107 14.017 22.717 0.769 -2.278 3.277 H5 A4M 42 A4M H6 H6 H 0 1 N N N 3.816 14.545 22.558 2.170 -1.269 2.842 H6 A4M 43 A4M H7 H7 H 0 1 N N N 3.434 12.942 23.272 0.571 -0.521 3.072 H7 A4M 44 A4M H8 H8 H 0 1 N N N 5.534 13.309 25.096 3.034 -3.155 1.683 H8 A4M 45 A4M H9 H9 H 0 1 N N N 6.000 14.647 26.201 3.267 -3.478 -0.052 H9 A4M 46 A4M H10 H10 H 0 1 N N N 6.883 16.696 25.283 5.693 -2.845 0.478 H10 A4M 47 A4M H11 H11 H 0 1 N N N 5.231 16.955 24.626 5.199 -2.421 2.135 H11 A4M 48 A4M H12 H12 H 0 1 N N N 6.890 18.326 23.408 5.891 -0.080 1.756 H12 A4M 49 A4M H13 H13 H 0 1 N N N 6.171 17.083 22.329 7.249 -1.187 1.443 H13 A4M 50 A4M H14 H14 H 0 1 N N N 9.960 17.039 21.927 7.329 1.199 -1.339 H14 A4M 51 A4M H15 H15 H 0 1 N N N 1.891 15.201 29.515 -2.780 0.816 0.256 H15 A4M 52 A4M H16 H16 H 0 1 N N N 3.057 16.510 29.122 -2.786 -0.869 0.940 H16 A4M 53 A4M H17 H17 H 0 1 N N N -2.531 20.273 31.747 -9.686 -1.932 1.596 H17 A4M 54 A4M H18 H18 H 0 1 N N N -2.055 21.403 33.059 -10.694 -1.334 0.257 H18 A4M 55 A4M H19 H19 H 0 1 N N N -2.342 22.024 31.399 -9.309 -2.402 -0.079 H19 A4M 56 A4M H20 H20 H 0 1 N N N 1.929 23.625 32.170 -8.555 3.947 0.601 H20 A4M 57 A4M H21 H21 H 0 1 N N N 3.165 22.594 32.451 -10.053 3.244 0.889 H21 A4M 58 A4M H22 H22 H 0 1 N N N 3.929 15.677 27.426 1.386 -2.556 -1.737 H22 A4M 59 A4M H24 H24 H 0 1 N N N 7.368 13.486 23.666 4.474 -1.883 -1.415 H24 A4M 60 A4M H25 H25 H 0 1 N N N 8.083 14.718 24.761 3.115 -0.777 -1.101 H25 A4M 61 A4M H26 H26 H 0 1 N N N 7.448 15.085 21.791 5.166 0.458 -1.794 H26 A4M 62 A4M H27 H27 H 0 1 N N N 9.079 14.861 22.510 4.671 0.882 -0.137 H27 A4M 63 A4M H29 H29 H 0 1 N N N 9.108 19.133 23.258 8.880 0.086 1.025 H29 A4M 64 A4M H30 H30 H 0 1 N N N 8.268 19.497 21.712 8.873 -0.764 -0.532 H30 A4M 65 A4M H31 H31 H 0 1 N N N 11.236 18.947 21.873 10.781 0.633 -0.348 H31 A4M 66 A4M H32 H32 H 0 1 N N N 10.532 20.578 22.139 9.691 1.224 -1.616 H32 A4M 67 A4M H33 H33 H 0 1 N N N 11.426 20.264 19.866 9.545 2.363 1.196 H33 A4M 68 A4M H34 H34 H 0 1 N N N 9.667 20.629 19.888 10.741 2.969 0.022 H34 A4M 69 A4M H35 H35 H 0 1 N N N 10.842 17.837 19.608 9.027 4.345 -0.553 H35 A4M 70 A4M H36 H36 H 0 1 N N N 10.390 18.890 18.225 8.566 2.951 -1.546 H36 A4M 71 A4M H37 H37 H 0 1 N N N 8.085 18.962 19.354 7.390 3.882 1.084 H37 A4M 72 A4M H38 H38 H 0 1 N N N 8.598 17.536 18.389 6.565 3.568 -0.452 H38 A4M 73 A4M H39 H39 H 0 1 N N N 7.305 17.189 20.552 5.953 1.741 0.914 H39 A4M 74 A4M H40 H40 H 0 1 N N N 8.747 16.175 20.204 7.580 1.584 1.598 H40 A4M 75 # 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 A4M C18 C17 SING N N 1 A4M C18 C19 SING N N 2 A4M C17 C16 SING N N 3 A4M C19 C20 SING N N 4 A4M C16 C15 SING N N 5 A4M C20 C21 SING N N 6 A4M C15 C21 SING N N 7 A4M C15 N9 SING N N 8 A4M C22 N9 SING N N 9 A4M C22 C23 SING N N 10 A4M N9 C14 SING N N 11 A4M C10 N7 SING N N 12 A4M C14 C13 SING N N 13 A4M C23 N8 SING N N 14 A4M N8 C13 SING N N 15 A4M N8 C12 SING N N 16 A4M N7 N6 SING Y N 17 A4M N7 C11 SING Y N 18 A4M N6 C9 DOUB Y N 19 A4M C12 C11 SING N N 20 A4M C11 C24 DOUB Y N 21 A4M C9 C24 SING Y N 22 A4M C9 C8 SING N N 23 A4M O C8 DOUB N N 24 A4M C8 N5 SING N N 25 A4M N5 C7 SING N N 26 A4M N5 C25 SING N N 27 A4M C7 C6 SING N N 28 A4M C25 C6 SING N N 29 A4M C6 N4 SING N N 30 A4M C5 N4 SING Y N 31 A4M C5 N3 DOUB Y N 32 A4M N4 C3 SING Y N 33 A4M N3 C4 SING Y N 34 A4M C3 C4 DOUB Y N 35 A4M C3 N2 SING Y N 36 A4M C4 C SING Y N 37 A4M N2 C1 DOUB Y N 38 A4M C N SING N N 39 A4M C N1 DOUB Y N 40 A4M C1 N1 SING Y N 41 A4M C1 C2 SING N N 42 A4M C5 H1 SING N N 43 A4M C6 H2 SING N N 44 A4M C7 H3 SING N N 45 A4M C7 H4 SING N N 46 A4M C10 H5 SING N N 47 A4M C10 H6 SING N N 48 A4M C10 H7 SING N N 49 A4M C12 H8 SING N N 50 A4M C12 H9 SING N N 51 A4M C13 H10 SING N N 52 A4M C13 H11 SING N N 53 A4M C14 H12 SING N N 54 A4M C14 H13 SING N N 55 A4M C15 H14 SING N N 56 A4M C25 H15 SING N N 57 A4M C25 H16 SING N N 58 A4M C2 H17 SING N N 59 A4M C2 H18 SING N N 60 A4M C2 H19 SING N N 61 A4M N H20 SING N N 62 A4M N H21 SING N N 63 A4M C24 H22 SING N N 64 A4M C23 H24 SING N N 65 A4M C23 H25 SING N N 66 A4M C22 H26 SING N N 67 A4M C22 H27 SING N N 68 A4M C21 H29 SING N N 69 A4M C21 H30 SING N N 70 A4M C20 H31 SING N N 71 A4M C20 H32 SING N N 72 A4M C19 H33 SING N N 73 A4M C19 H34 SING N N 74 A4M C18 H35 SING N N 75 A4M C18 H36 SING N N 76 A4M C17 H37 SING N N 77 A4M C17 H38 SING N N 78 A4M C16 H39 SING N N 79 A4M C16 H40 SING N N 80 # 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 A4M SMILES ACDLabs 12.01 "c21c(nc(nc1n(cn2)C6CN(C(c5cc(CN4CCN(C3CCCCCC3)CC4)n(C)n5)=O)C6)C)N" A4M InChI InChI 1.03 "InChI=1S/C26H38N10O/c1-18-29-24(27)23-25(30-18)36(17-28-23)21-15-35(16-21)26(37)22-13-20(32(2)31-22)14-33-9-11-34(12-10-33)19-7-5-3-4-6-8-19/h13,17,19,21H,3-12,14-16H2,1-2H3,(H2,27,29,30)" A4M InChIKey InChI 1.03 YBGLVGMKTGYRQH-UHFFFAOYSA-N A4M SMILES_CANONICAL CACTVS 3.385 "Cn1nc(cc1CN2CCN(CC2)C3CCCCCC3)C(=O)N4CC(C4)n5cnc6c(N)nc(C)nc56" A4M SMILES CACTVS 3.385 "Cn1nc(cc1CN2CCN(CC2)C3CCCCCC3)C(=O)N4CC(C4)n5cnc6c(N)nc(C)nc56" A4M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1nc(c2c(n1)n(cn2)C3CN(C3)C(=O)c4cc(n(n4)C)CN5CCN(CC5)C6CCCCCC6)N" A4M SMILES "OpenEye OEToolkits" 2.0.6 "Cc1nc(c2c(n1)n(cn2)C3CN(C3)C(=O)c4cc(n(n4)C)CN5CCN(CC5)C6CCCCCC6)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 A4M "SYSTEMATIC NAME" ACDLabs 12.01 "[3-(6-amino-2-methyl-9H-purin-9-yl)azetidin-1-yl]{5-[(4-cycloheptylpiperazin-1-yl)methyl]-1-methyl-1H-pyrazol-3-yl}methanone" A4M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[3-(6-azanyl-2-methyl-purin-9-yl)azetidin-1-yl]-[5-[(4-cycloheptylpiperazin-1-yl)methyl]-1-methyl-pyrazol-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 A4M "Create component" 2017-07-06 RCSB A4M "Initial release" 2017-08-02 RCSB #