data_R3A # _chem_comp.id R3A _chem_comp.name "1-carbamimidamido-4-chloro-N-[(2R)-3-methyl-1-(morpholin-4-yl)-1-oxobutan-2-yl]isoquinoline-7-sulfonamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H25 Cl N6 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-01-28 _chem_comp.pdbx_modified_date 2020-05-01 _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 468.958 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R3A _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 6VLV _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 R3A C2 C1 C 0 1 N N N -6.041 -16.551 8.267 -3.611 -0.929 0.280 C2 R3A 1 R3A C7 C2 C 0 1 N N N -3.664 -15.769 6.360 -1.784 0.829 1.792 C7 R3A 2 R3A C8 C3 C 0 1 N N N -3.108 -18.226 6.333 -1.747 -1.600 2.376 C8 R3A 3 R3A C9 C4 C 0 1 N N N -7.465 -18.420 7.270 -5.786 0.195 0.458 C9 R3A 4 R3A C10 C5 C 0 1 N N N -8.314 -18.190 6.047 -6.046 1.436 1.319 C10 R3A 5 R3A C12 C6 C 0 1 N N N -9.292 -16.274 6.992 -4.136 2.579 0.421 C12 R3A 6 R3A C13 C7 C 0 1 N N N -8.477 -16.415 8.247 -3.778 1.396 -0.486 C13 R3A 7 R3A C14 C8 C 0 1 Y N N -6.472 -17.477 11.321 1.831 -2.559 -0.209 C14 R3A 8 R3A C15 C9 C 0 1 Y N N -5.219 -16.885 11.435 0.987 -1.672 -0.873 C15 R3A 9 R3A C16 C10 C 0 1 Y N N -5.077 -15.609 11.904 1.283 -0.343 -0.949 C16 R3A 10 R3A C19 C11 C 0 1 Y N N -7.597 -16.741 11.568 2.978 -2.124 0.385 C19 R3A 11 R3A C20 C12 C 0 1 Y N N -6.164 -13.424 12.565 2.812 1.504 -0.395 C20 R3A 12 R3A C22 C13 C 0 1 Y N N -8.474 -13.190 12.540 4.742 1.080 0.823 C22 R3A 13 R3A CL27 CL1 CL 0 0 N N N -10.245 -15.101 11.890 5.578 -1.306 1.764 CL27 R3A 14 R3A C23 C14 C 0 1 Y N N -8.635 -14.513 12.171 4.484 -0.254 0.921 C23 R3A 15 R3A C18 C15 C 0 1 Y N N -7.519 -15.376 11.965 3.312 -0.765 0.327 C18 R3A 16 R3A N21 N1 N 0 1 Y N N -7.253 -12.669 12.723 3.925 1.908 0.186 N21 R3A 17 R3A N28 N2 N 0 1 N N N -4.874 -12.880 12.798 1.996 2.417 -1.049 N28 R3A 18 R3A C29 C16 C 0 1 N N N -4.571 -11.641 13.213 2.290 3.762 -1.001 C29 R3A 19 R3A N31 N3 N 0 1 N N N -3.306 -11.293 13.370 3.388 4.169 -0.428 N31 R3A 20 R3A N30 N4 N 0 1 N N N -5.549 -10.798 13.508 1.426 4.675 -1.557 N30 R3A 21 R3A C17 C17 C 0 1 Y N N -6.221 -14.804 12.159 2.454 0.139 -0.350 C17 R3A 22 R3A S24 S1 S 0 1 N N N -3.827 -17.590 10.614 -0.486 -2.276 -1.629 S24 R3A 23 R3A O25 O1 O 0 1 N N N -4.053 -18.999 10.481 -0.827 -1.344 -2.645 O25 R3A 24 R3A O26 O2 O 0 1 N N N -2.644 -17.125 11.272 -0.269 -3.658 -1.882 O26 R3A 25 R3A N5 N5 N 0 1 N N N -3.786 -16.972 9.119 -1.689 -2.192 -0.494 N5 R3A 26 R3A C4 C18 C 0 1 N N R -4.741 -17.347 8.082 -2.129 -0.889 0.011 C4 R3A 27 R3A C6 C19 C 0 1 N N N -4.182 -17.183 6.648 -1.384 -0.566 1.308 C6 R3A 28 R3A O3 O3 O 0 1 N N N -5.996 -15.438 8.777 -4.129 -1.954 0.671 O3 R3A 29 R3A N1 N6 N 0 1 N N N -7.223 -17.127 7.946 -4.361 0.175 0.092 N1 R3A 30 R3A O11 O4 O 0 1 N N N -9.547 -17.546 6.385 -5.549 2.592 0.641 O11 R3A 31 R3A H1 H1 H 0 1 N N N -4.450 -15.036 6.593 -2.840 0.831 2.061 H1 R3A 32 R3A H2 H2 H 0 1 N N N -2.780 -15.569 6.983 -1.186 1.096 2.664 H2 R3A 33 R3A H3 H3 H 0 1 N N N -3.390 -15.688 5.298 -1.610 1.553 0.997 H3 R3A 34 R3A H4 H4 H 0 1 N N N -3.499 -19.232 6.546 -2.821 -1.573 2.557 H4 R3A 35 R3A H5 H5 H 0 1 N N N -2.831 -18.158 5.271 -1.462 -2.594 2.030 H5 R3A 36 R3A H6 H6 H 0 1 N N N -2.221 -18.038 6.956 -1.216 -1.370 3.299 H6 R3A 37 R3A H7 H7 H 0 1 N N N -7.987 -19.102 7.957 -6.032 -0.703 1.024 H7 R3A 38 R3A H8 H8 H 0 1 N N N -6.504 -18.865 6.972 -6.396 0.238 -0.444 H8 R3A 39 R3A H9 H9 H 0 1 N N N -8.533 -19.159 5.575 -7.118 1.544 1.486 H9 R3A 40 R3A H10 H10 H 0 1 N N N -7.760 -17.555 5.340 -5.537 1.328 2.277 H10 R3A 41 R3A H11 H11 H 0 1 N N N -8.743 -15.641 6.279 -3.620 2.475 1.376 H11 R3A 42 R3A H12 H12 H 0 1 N N N -10.252 -15.798 7.241 -3.833 3.510 -0.057 H12 R3A 43 R3A H13 H13 H 0 1 N N N -8.244 -15.417 8.646 -4.186 1.562 -1.483 H13 R3A 44 R3A H14 H14 H 0 1 N N N -9.051 -16.984 8.994 -2.694 1.294 -0.545 H14 R3A 45 R3A H15 H15 H 0 1 N N N -6.556 -18.516 11.038 1.570 -3.606 -0.161 H15 R3A 46 R3A H16 H16 H 0 1 N N N -4.089 -15.210 12.082 0.620 0.333 -1.468 H16 R3A 47 R3A H17 H17 H 0 1 N N N -8.566 -17.205 11.460 3.623 -2.822 0.897 H17 R3A 48 R3A H18 H18 H 0 1 N N N -9.345 -12.568 12.683 5.638 1.474 1.278 H18 R3A 49 R3A H19 H19 H 0 1 N N N -4.100 -13.492 12.634 1.218 2.108 -1.539 H19 R3A 50 R3A H20 H20 H 0 1 N N N -3.215 -10.361 13.721 3.596 5.116 -0.395 H20 R3A 51 R3A H21 H21 H 0 1 N N N -5.334 -9.885 13.854 0.575 4.381 -1.918 H21 R3A 52 R3A H22 H22 H 0 1 N N N -6.502 -11.075 13.384 1.667 5.615 -1.589 H22 R3A 53 R3A H23 H23 H 0 1 N N N -2.881 -17.192 8.754 -2.102 -3.005 -0.163 H23 R3A 54 R3A H24 H24 H 0 1 N N N -4.989 -18.411 8.213 -1.915 -0.120 -0.732 H24 R3A 55 R3A H25 H25 H 0 1 N N N -5.019 -17.365 5.958 -0.310 -0.594 1.126 H25 R3A 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 R3A C10 O11 SING N N 1 R3A C10 C9 SING N N 2 R3A C8 C6 SING N N 3 R3A C7 C6 SING N N 4 R3A O11 C12 SING N N 5 R3A C6 C4 SING N N 6 R3A C12 C13 SING N N 7 R3A C9 N1 SING N N 8 R3A N1 C13 SING N N 9 R3A N1 C2 SING N N 10 R3A C4 C2 SING N N 11 R3A C4 N5 SING N N 12 R3A C2 O3 DOUB N N 13 R3A N5 S24 SING N N 14 R3A O25 S24 DOUB N N 15 R3A S24 O26 DOUB N N 16 R3A S24 C15 SING N N 17 R3A C14 C15 DOUB Y N 18 R3A C14 C19 SING Y N 19 R3A C15 C16 SING Y N 20 R3A C19 C18 DOUB Y N 21 R3A CL27 C23 SING N N 22 R3A C16 C17 DOUB Y N 23 R3A C18 C17 SING Y N 24 R3A C18 C23 SING Y N 25 R3A C17 C20 SING Y N 26 R3A C23 C22 DOUB Y N 27 R3A C22 N21 SING Y N 28 R3A C20 N21 DOUB Y N 29 R3A C20 N28 SING N N 30 R3A N28 C29 SING N N 31 R3A C29 N31 DOUB N N 32 R3A C29 N30 SING N N 33 R3A C7 H1 SING N N 34 R3A C7 H2 SING N N 35 R3A C7 H3 SING N N 36 R3A C8 H4 SING N N 37 R3A C8 H5 SING N N 38 R3A C8 H6 SING N N 39 R3A C9 H7 SING N N 40 R3A C9 H8 SING N N 41 R3A C10 H9 SING N N 42 R3A C10 H10 SING N N 43 R3A C12 H11 SING N N 44 R3A C12 H12 SING N N 45 R3A C13 H13 SING N N 46 R3A C13 H14 SING N N 47 R3A C14 H15 SING N N 48 R3A C16 H16 SING N N 49 R3A C19 H17 SING N N 50 R3A C22 H18 SING N N 51 R3A N28 H19 SING N N 52 R3A N31 H20 SING N N 53 R3A N30 H21 SING N N 54 R3A N30 H22 SING N N 55 R3A N5 H23 SING N N 56 R3A C4 H24 SING N N 57 R3A C6 H25 SING N N 58 # # 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 R3A SMILES ACDLabs 12.01 "C(=O)(C(NS(c1ccc2c(cnc(N\C(=N)N)c2c1)Cl)(=O)=O)C(C)C)N3CCOCC3" R3A InChI InChI 1.03 "InChI=1S/C19H25ClN6O4S/c1-11(2)16(18(27)26-5-7-30-8-6-26)25-31(28,29)12-3-4-13-14(9-12)17(24-19(21)22)23-10-15(13)20/h3-4,9-11,16,25H,5-8H2,1-2H3,(H4,21,22,23,24)/t16-/m1/s1" R3A InChIKey InChI 1.03 JKDPCBXPJMGTJT-MRXNPFEDSA-N R3A SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@@H](N[S](=O)(=O)c1ccc2c(Cl)cnc(NC(N)=N)c2c1)C(=O)N3CCOCC3" R3A SMILES CACTVS 3.385 "CC(C)[CH](N[S](=O)(=O)c1ccc2c(Cl)cnc(NC(N)=N)c2c1)C(=O)N3CCOCC3" R3A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(/N)\Nc1c2cc(ccc2c(cn1)Cl)S(=O)(=O)N[C@H](C(C)C)C(=O)N3CCOCC3" R3A SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)C(C(=O)N1CCOCC1)NS(=O)(=O)c2ccc3c(c2)c(ncc3Cl)NC(=N)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 R3A "SYSTEMATIC NAME" ACDLabs 12.01 "1-carbamimidamido-4-chloro-N-[(2R)-3-methyl-1-(morpholin-4-yl)-1-oxobutan-2-yl]isoquinoline-7-sulfonamide" R3A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[4-chloranyl-7-[[(2~{R})-3-methyl-1-morpholin-4-yl-1-oxidanylidene-butan-2-yl]sulfamoyl]isoquinolin-1-yl]guanidine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site R3A "Create component" 2020-01-28 RCSB R3A "Initial release" 2020-05-06 RCSB ##