data_7KQ # _chem_comp.id 7KQ _chem_comp.name "(5R)-5-[(1-aminoisoquinolin-6-yl)amino]-19-(cyclopropylsulfonyl)-3-methyl-13-oxa-3,15-diazatricyclo[14.3.1.1~6,10~]henicosa-1(20),6(21),7,9,16,18-hexaene-4,14-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H31 N5 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-06 _chem_comp.pdbx_modified_date 2017-01-26 _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 585.673 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7KQ _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 5TQE _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 7KQ C13 C1 C 0 1 Y N N 8.702 34.852 28.956 -4.650 -0.812 1.464 C13 7KQ 1 7KQ C18 C2 C 0 1 Y N N 9.066 34.044 26.307 -3.413 -1.095 -1.008 C18 7KQ 2 7KQ C17 C3 C 0 1 Y N N 8.421 35.251 26.576 -2.737 -1.449 0.164 C17 7KQ 3 7KQ C16 C4 C 0 1 Y N N 8.248 35.657 27.883 -3.345 -1.312 1.396 C16 7KQ 4 7KQ C15 C5 C 0 1 Y N N 9.830 32.844 29.803 -6.649 0.036 0.367 C15 7KQ 5 7KQ C19 C6 C 0 1 Y N N 9.509 33.241 27.313 -4.685 -0.612 -0.965 C19 7KQ 6 7KQ C22 C7 C 0 1 Y N N 4.572 39.125 22.660 2.840 0.729 0.494 C22 7KQ 7 7KQ C23 C8 C 0 1 Y N N 5.734 39.731 22.169 1.951 1.671 0.014 C23 7KQ 8 7KQ C24 C9 C 0 1 Y N N 5.784 40.002 20.789 1.984 2.966 0.499 C24 7KQ 9 7KQ C11 C10 C 0 1 Y N N 9.067 34.479 31.301 -6.595 -0.157 2.680 C11 7KQ 10 7KQ C12 C11 C 0 1 Y N N 8.542 35.247 30.307 -5.326 -0.648 2.690 C12 7KQ 11 7KQ C27 C12 C 0 1 Y N N 3.521 38.777 21.815 3.753 1.071 1.479 C27 7KQ 12 7KQ C33 C13 C 0 1 N N N 8.143 39.272 19.484 1.329 4.366 -1.868 C33 7KQ 13 7KQ C1 C14 C 0 1 Y N N 3.820 36.671 27.491 1.000 -5.359 -1.848 C1 7KQ 14 7KQ C2 C15 C 0 1 Y N N 5.113 37.047 27.187 0.057 -4.348 -1.905 C2 7KQ 15 7KQ C3 C16 C 0 1 Y N N 5.645 36.788 25.932 0.235 -3.200 -1.153 C3 7KQ 16 7KQ C4 C17 C 0 1 Y N N 4.843 36.178 24.970 1.353 -3.059 -0.357 C4 7KQ 17 7KQ C5 C18 C 0 1 Y N N 3.528 35.812 25.259 2.292 -4.070 -0.303 C5 7KQ 18 7KQ C6 C19 C 0 1 Y N N 3.042 36.041 26.541 2.115 -5.222 -1.044 C6 7KQ 19 7KQ C7 C20 C 0 1 N N R 7.088 37.158 25.621 -0.780 -2.084 -1.214 C7 7KQ 20 7KQ N8 N1 N 0 1 N N N 7.947 35.998 25.492 -1.434 -1.941 0.089 N8 7KQ 21 7KQ C9 C21 C 0 1 N N N 7.203 38.038 24.389 -0.061 -0.805 -1.562 C9 7KQ 22 7KQ N10 N2 N 0 1 Y N N 9.699 33.312 31.095 -7.216 0.161 1.552 N10 7KQ 23 7KQ C14 C22 C 0 1 Y N N 9.348 33.612 28.673 -5.330 -0.460 0.270 C14 7KQ 24 7KQ N20 N3 N 0 1 N N N 10.434 31.647 29.641 -7.346 0.384 -0.777 N20 7KQ 25 7KQ O21 O1 O 0 1 N N N 7.662 37.535 23.379 0.275 -0.577 -2.705 O21 7KQ 26 7KQ C25 C23 C 0 1 Y N N 4.731 39.670 19.951 2.900 3.315 1.474 C25 7KQ 27 7KQ C26 C24 C 0 1 Y N N 3.611 39.053 20.460 3.777 2.373 1.971 C26 7KQ 28 7KQ N28 N4 N 0 1 N N N 2.309 38.154 22.185 4.649 0.132 1.986 N28 7KQ 29 7KQ C29 C25 C 0 1 N N N 6.865 40.057 23.119 0.933 1.302 -1.033 C29 7KQ 30 7KQ N30 N5 N 0 1 N N N 6.796 39.329 24.396 0.206 0.095 -0.565 N30 7KQ 31 7KQ C31 C26 C 0 1 N N N 6.252 40.055 25.541 -0.190 -0.112 0.830 C31 7KQ 32 7KQ S32 S1 S 0 1 N N N 7.182 40.706 19.970 0.861 4.170 -0.126 S32 7KQ 33 7KQ O34 O2 O 0 1 N N N 6.710 41.342 18.770 -0.413 3.550 -0.019 O34 7KQ 34 7KQ O35 O3 O 0 1 N N N 7.964 41.482 20.896 1.166 5.348 0.607 O35 7KQ 35 7KQ C36 C27 C 0 1 N N N 9.270 38.796 20.306 0.528 5.362 -2.708 C36 7KQ 36 7KQ C37 C28 C 0 1 N N N 9.526 39.431 19.003 0.346 3.859 -2.925 C37 7KQ 37 7KQ C38 C29 C 0 1 N N N 2.632 35.226 24.193 3.519 -3.917 0.562 C38 7KQ 38 7KQ C39 C30 C 0 1 N N N 1.853 37.877 23.426 4.797 -1.104 1.504 C39 7KQ 39 7KQ O40 O4 O 0 1 N N N 1.004 36.834 23.332 4.082 -1.553 0.458 O40 7KQ 40 7KQ O41 O5 O 0 1 N N N 2.137 38.457 24.454 5.604 -1.847 2.027 O41 7KQ 41 7KQ C42 C31 C 0 1 N N N 1.195 35.754 24.281 4.438 -2.865 -0.060 C42 7KQ 42 7KQ H52 H1 H 0 1 N N N 9.217 33.741 25.281 -2.920 -1.210 -1.962 H52 7KQ 43 7KQ H51 H2 H 0 1 N N N 7.761 36.599 28.090 -2.818 -1.587 2.298 H51 7KQ 44 7KQ H53 H3 H 0 1 N N N 9.991 32.305 27.072 -5.194 -0.343 -1.879 H53 7KQ 45 7KQ H56 H4 H 0 1 N N N 4.488 38.923 23.718 2.820 -0.278 0.104 H56 7KQ 46 7KQ H49 H5 H 0 1 N N N 8.969 34.830 32.318 -7.115 -0.031 3.618 H49 7KQ 47 7KQ H50 H6 H 0 1 N N N 8.006 36.153 30.547 -4.845 -0.909 3.622 H50 7KQ 48 7KQ H65 H7 H 0 1 N N N 7.524 38.508 18.990 2.394 4.269 -2.082 H65 7KQ 49 7KQ H43 H8 H 0 1 N N N 3.417 36.870 28.473 0.864 -6.257 -2.433 H43 7KQ 50 7KQ H44 H9 H 0 1 N N N 5.715 37.547 27.932 -0.818 -4.459 -2.529 H44 7KQ 51 7KQ H45 H10 H 0 1 N N N 5.245 35.986 23.986 1.491 -2.162 0.228 H45 7KQ 52 7KQ H46 H11 H 0 1 N N N 2.043 35.722 26.797 2.848 -6.014 -0.996 H46 7KQ 53 7KQ H47 H12 H 0 1 N N N 7.454 37.752 26.472 -1.526 -2.308 -1.977 H47 7KQ 54 7KQ H48 H13 H 0 1 N N N 7.446 35.352 24.916 -0.961 -2.188 0.899 H48 7KQ 55 7KQ H54 H14 H 0 1 N N N 10.698 31.283 30.534 -8.253 0.721 -0.709 H54 7KQ 56 7KQ H55 H15 H 0 1 N N N 9.802 31.012 29.196 -6.927 0.291 -1.648 H55 7KQ 57 7KQ H57 H16 H 0 1 N N N 4.790 39.896 18.897 2.926 4.327 1.850 H57 7KQ 58 7KQ H58 H17 H 0 1 N N N 2.799 38.783 19.801 4.485 2.648 2.739 H58 7KQ 59 7KQ H59 H18 H 0 1 N N N 1.711 37.883 21.431 5.202 0.394 2.739 H59 7KQ 60 7KQ H60 H19 H 0 1 N N N 7.816 39.804 22.626 0.231 2.124 -1.171 H60 7KQ 61 7KQ H61 H20 H 0 1 N N N 6.838 41.136 23.333 1.436 1.086 -1.976 H61 7KQ 62 7KQ H63 H21 H 0 1 N N N 6.256 39.402 26.426 0.200 -1.068 1.180 H63 7KQ 63 7KQ H64 H22 H 0 1 N N N 6.870 40.944 25.739 0.214 0.692 1.445 H64 7KQ 64 7KQ H62 H23 H 0 1 N N N 5.220 40.367 25.321 -1.277 -0.114 0.903 H62 7KQ 65 7KQ H67 H24 H 0 1 N N N 9.440 37.717 20.435 -0.281 5.901 -2.214 H67 7KQ 66 7KQ H66 H25 H 0 1 N N N 9.534 39.322 21.235 1.064 5.921 -3.474 H66 7KQ 67 7KQ H69 H26 H 0 1 N N N 9.887 38.826 18.158 0.764 3.428 -3.835 H69 7KQ 68 7KQ H68 H27 H 0 1 N N N 9.981 40.431 18.959 -0.582 3.408 -2.574 H68 7KQ 69 7KQ H70 H28 H 0 1 N N N 2.614 34.132 24.309 3.223 -3.598 1.562 H70 7KQ 70 7KQ H71 H29 H 0 1 N N N 3.043 35.483 23.206 4.043 -4.870 0.622 H71 7KQ 71 7KQ H73 H30 H 0 1 N N N 1.005 36.126 25.299 5.474 -3.088 0.197 H73 7KQ 72 7KQ H72 H31 H 0 1 N N N 0.493 34.939 24.051 4.321 -2.873 -1.143 H72 7KQ 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 7KQ O34 S32 DOUB N N 1 7KQ C37 C33 SING N N 2 7KQ C37 C36 SING N N 3 7KQ C33 S32 SING N N 4 7KQ C33 C36 SING N N 5 7KQ C25 C26 DOUB Y N 6 7KQ C25 C24 SING Y N 7 7KQ S32 C24 SING N N 8 7KQ S32 O35 DOUB N N 9 7KQ C26 C27 SING Y N 10 7KQ C24 C23 DOUB Y N 11 7KQ C27 N28 SING N N 12 7KQ C27 C22 DOUB Y N 13 7KQ C23 C22 SING Y N 14 7KQ C23 C29 SING N N 15 7KQ N28 C39 SING N N 16 7KQ C29 N30 SING N N 17 7KQ O40 C39 SING N N 18 7KQ O40 C42 SING N N 19 7KQ O21 C9 DOUB N N 20 7KQ C39 O41 DOUB N N 21 7KQ C38 C42 SING N N 22 7KQ C38 C5 SING N N 23 7KQ C9 N30 SING N N 24 7KQ C9 C7 SING N N 25 7KQ N30 C31 SING N N 26 7KQ C4 C5 DOUB Y N 27 7KQ C4 C3 SING Y N 28 7KQ C5 C6 SING Y N 29 7KQ N8 C7 SING N N 30 7KQ N8 C17 SING N N 31 7KQ C7 C3 SING N N 32 7KQ C3 C2 DOUB Y N 33 7KQ C18 C17 DOUB Y N 34 7KQ C18 C19 SING Y N 35 7KQ C6 C1 DOUB Y N 36 7KQ C17 C16 SING Y N 37 7KQ C2 C1 SING Y N 38 7KQ C19 C14 DOUB Y N 39 7KQ C16 C13 DOUB Y N 40 7KQ C14 C13 SING Y N 41 7KQ C14 C15 SING Y N 42 7KQ C13 C12 SING Y N 43 7KQ N20 C15 SING N N 44 7KQ C15 N10 DOUB Y N 45 7KQ C12 C11 DOUB Y N 46 7KQ N10 C11 SING Y N 47 7KQ C18 H52 SING N N 48 7KQ C16 H51 SING N N 49 7KQ C19 H53 SING N N 50 7KQ C22 H56 SING N N 51 7KQ C11 H49 SING N N 52 7KQ C12 H50 SING N N 53 7KQ C33 H65 SING N N 54 7KQ C1 H43 SING N N 55 7KQ C2 H44 SING N N 56 7KQ C4 H45 SING N N 57 7KQ C6 H46 SING N N 58 7KQ C7 H47 SING N N 59 7KQ N8 H48 SING N N 60 7KQ N20 H54 SING N N 61 7KQ N20 H55 SING N N 62 7KQ C25 H57 SING N N 63 7KQ C26 H58 SING N N 64 7KQ N28 H59 SING N N 65 7KQ C29 H60 SING N N 66 7KQ C29 H61 SING N N 67 7KQ C31 H63 SING N N 68 7KQ C31 H64 SING N N 69 7KQ C31 H62 SING N N 70 7KQ C36 H67 SING N N 71 7KQ C36 H66 SING N N 72 7KQ C37 H69 SING N N 73 7KQ C37 H68 SING N N 74 7KQ C38 H70 SING N N 75 7KQ C38 H71 SING N N 76 7KQ C42 H73 SING N N 77 7KQ C42 H72 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 7KQ SMILES ACDLabs 12.01 "c21ccnc(c1ccc(c2)NC4c3cccc(c3)CCOC(Nc5cc(CN(C4=O)C)c(cc5)S(C6CC6)(=O)=O)=O)N" 7KQ InChI InChI 1.03 "InChI=1S/C31H31N5O5S/c1-36-18-22-17-24(6-10-27(22)42(39,40)25-7-8-25)35-31(38)41-14-12-19-3-2-4-21(15-19)28(30(36)37)34-23-5-9-26-20(16-23)11-13-33-29(26)32/h2-6,9-11,13,15-17,25,28,34H,7-8,12,14,18H2,1H3,(H2,32,33)(H,35,38)/t28-/m1/s1" 7KQ InChIKey InChI 1.03 UCRGDFCSSTYSRG-MUUNZHRXSA-N 7KQ SMILES_CANONICAL CACTVS 3.385 "CN1Cc2cc(NC(=O)OCCc3cccc(c3)[C@@H](Nc4ccc5c(N)nccc5c4)C1=O)ccc2[S](=O)(=O)C6CC6" 7KQ SMILES CACTVS 3.385 "CN1Cc2cc(NC(=O)OCCc3cccc(c3)[CH](Nc4ccc5c(N)nccc5c4)C1=O)ccc2[S](=O)(=O)C6CC6" 7KQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1Cc2cc(ccc2S(=O)(=O)C3CC3)NC(=O)OCCc4cccc(c4)[C@H](C1=O)Nc5ccc6c(c5)ccnc6N" 7KQ SMILES "OpenEye OEToolkits" 2.0.6 "CN1Cc2cc(ccc2S(=O)(=O)C3CC3)NC(=O)OCCc4cccc(c4)C(C1=O)Nc5ccc6c(c5)ccnc6N" # 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 7KQ "SYSTEMATIC NAME" ACDLabs 12.01 "(5R)-5-[(1-aminoisoquinolin-6-yl)amino]-19-(cyclopropylsulfonyl)-3-methyl-13-oxa-3,15-diazatricyclo[14.3.1.1~6,10~]henicosa-1(20),6(21),7,9,16,18-hexaene-4,14-dione" 7KQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(5~{R})-5-[(1-azanylisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3-methyl-13-oxa-3,15-diazatricyclo[14.3.1.1^{6,10}]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7KQ "Create component" 2016-11-06 RCSB 7KQ "Initial release" 2017-02-01 RCSB #