data_H6J # _chem_comp.id H6J _chem_comp.name "N-{6-[4-(ethenylsulfonyl)-1,4-diazepan-1-yl]-2-(pyridin-2-yl)pyrimidin-4-yl}-beta-alanine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H24 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 2018-06-11 _chem_comp.pdbx_modified_date 2018-11-16 _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 432.497 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H6J _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 6DQ6 _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 H6J C13 C1 C 0 1 N N N -28.351 24.004 5.935 3.647 -0.007 1.731 C13 H6J 1 H6J C17 C2 C 0 1 N N N -28.434 21.599 2.636 6.144 0.671 -0.715 C17 H6J 2 H6J C20 C3 C 0 1 N N N -27.524 24.766 3.764 2.855 1.825 0.114 C20 H6J 3 H6J C21 C4 C 0 1 N N N -26.125 25.023 4.494 1.452 1.770 0.748 C21 H6J 4 H6J C24 C5 C 0 1 Y N N -25.068 21.778 0.453 -3.060 2.976 -0.112 C24 H6J 5 H6J C26 C6 C 0 1 Y N N -25.852 22.901 -1.612 -5.045 4.265 -0.468 C26 H6J 6 H6J C28 C7 C 0 1 Y N N -24.466 20.912 -1.684 -2.919 5.279 -0.055 C28 H6J 7 H6J C02 C8 C 0 1 N N N -22.507 19.107 7.963 -3.028 -5.558 -0.196 C02 H6J 8 H6J C04 C9 C 0 1 N N N -22.557 19.005 6.428 -3.685 -4.207 -0.311 C04 H6J 9 H6J C05 C10 C 0 1 N N N -23.958 18.605 5.874 -2.639 -3.111 -0.097 C05 H6J 10 H6J C07 C11 C 0 1 Y N N -24.525 20.222 3.899 -2.525 -0.644 -0.051 C07 H6J 11 H6J C08 C12 C 0 1 Y N N -24.774 21.331 4.787 -1.160 -0.724 0.214 C08 H6J 12 H6J C09 C13 C 0 1 Y N N -25.128 22.597 4.199 -0.444 0.461 0.366 C09 H6J 13 H6J C11 C14 C 0 1 N N N -25.838 23.481 6.494 1.199 -0.346 1.837 C11 H6J 14 H6J C12 C15 C 0 1 N N N -27.322 23.052 6.617 2.499 -1.043 1.822 C12 H6J 15 H6J C18 C16 C 0 1 N N N -28.756 21.217 1.365 7.192 -0.054 -0.410 C18 H6J 16 H6J C23 C17 C 0 1 Y N N -24.968 21.632 2.031 -2.383 1.660 -0.000 C23 H6J 17 H6J C25 C18 C 0 1 Y N N -25.796 22.819 -0.192 -4.428 3.030 -0.367 C25 H6J 18 H6J C27 C19 C 0 1 Y N N -25.171 21.925 -2.380 -4.272 5.406 -0.312 C27 H6J 19 H6J N06 N1 N 0 1 N N N -24.170 18.917 4.410 -3.278 -1.797 -0.209 N06 H6J 20 H6J N10 N2 N 0 1 N N N -25.390 23.799 5.089 0.916 0.430 0.630 N10 H6J 21 H6J N14 N3 N 0 1 N N N -28.487 23.830 4.454 3.639 0.611 0.423 N14 H6J 22 H6J N22 N4 N 0 1 Y N N -25.212 22.731 2.823 -1.083 1.622 0.253 N22 H6J 23 H6J N29 N5 N 0 1 Y N N -24.428 20.857 -0.322 -2.357 4.091 0.036 N29 H6J 24 H6J N30 N6 N 0 1 Y N N -24.628 20.397 2.534 -3.097 0.553 -0.145 N30 H6J 25 H6J O01 O1 O 0 1 N N N -23.469 19.710 8.585 -1.845 -5.636 0.034 O01 H6J 26 H6J O03 O2 O 0 1 N N N -21.535 18.602 8.649 -3.758 -6.674 -0.349 O03 H6J 27 H6J O16 O3 O 0 1 N N N -30.495 23.261 2.905 3.963 0.340 -2.008 O16 H6J 28 H6J O19 O4 O 0 1 N N N -30.121 21.813 4.669 4.725 -1.437 -0.424 O19 H6J 29 H6J S15 S1 S 0 1 N N N -29.453 22.649 3.699 4.547 -0.073 -0.781 S15 H6J 30 H6J H1 H1 H 0 1 N N N -28.039 25.041 6.130 3.507 0.758 2.495 H1 H6J 31 H6J H2 H2 H 0 1 N N N -29.336 23.826 6.392 4.602 -0.508 1.890 H2 H6J 32 H6J H3 H3 H 0 1 N N N -27.496 21.246 3.038 6.258 1.724 -0.927 H3 H6J 33 H6J H4 H4 H 0 1 N N N -27.309 24.349 2.769 2.754 1.918 -0.967 H4 H6J 34 H6J H5 H5 H 0 1 N N N -28.026 25.739 3.653 3.385 2.697 0.497 H5 H6J 35 H6J H6 H6 H 0 1 N N N -25.451 25.486 3.758 1.519 2.043 1.801 H6 H6J 36 H6J H7 H7 H 0 1 N N N -26.309 25.728 5.318 0.794 2.470 0.233 H7 H6J 37 H6J H8 H8 H 0 1 N N N -26.404 23.694 -2.095 -6.105 4.339 -0.665 H8 H6J 38 H6J H9 H9 H 0 1 N N N -23.941 20.158 -2.251 -2.315 6.165 0.071 H9 H6J 39 H6J H10 H10 H 0 1 N N N -21.827 18.248 6.106 -4.126 -4.100 -1.302 H10 H6J 40 H6J H11 H11 H 0 1 N N N -22.282 19.983 6.005 -4.466 -4.117 0.445 H11 H6J 41 H6J H12 H12 H 0 1 N N N -24.722 19.144 6.453 -2.199 -3.217 0.895 H12 H6J 42 H6J H13 H13 H 0 1 N N N -24.086 17.522 6.016 -1.859 -3.201 -0.852 H13 H6J 43 H6J H14 H14 H 0 1 N N N -24.697 21.216 5.858 -0.669 -1.682 0.301 H14 H6J 44 H6J H15 H15 H 0 1 N N N -25.211 22.662 6.877 0.410 -1.088 1.964 H15 H6J 45 H6J H16 H16 H 0 1 N N N -25.688 24.378 7.113 1.178 0.329 2.692 H16 H6J 46 H6J H17 H17 H 0 1 N N N -27.571 22.993 7.687 2.543 -1.710 0.961 H17 H6J 47 H6J H18 H18 H 0 1 N N N -27.427 22.056 6.161 2.608 -1.626 2.737 H18 H6J 48 H6J H19 H19 H 0 1 N N N -28.083 20.586 0.804 8.170 0.402 -0.369 H19 H6J 49 H6J H20 H20 H 0 1 N N N -29.684 21.546 0.921 7.077 -1.107 -0.198 H20 H6J 50 H6J H21 H21 H 0 1 N N N -26.313 23.556 0.405 -4.999 2.121 -0.484 H21 H6J 51 H6J H22 H22 H 0 1 N N N -25.189 21.952 -3.460 -4.723 6.385 -0.385 H22 H6J 52 H6J H23 H23 H 0 1 N N N -24.896 18.301 4.105 -4.229 -1.734 -0.393 H23 H6J 53 H6J H24 H24 H 0 1 N N N -21.684 18.761 9.574 -3.292 -7.518 -0.266 H24 H6J 54 # 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 H6J C27 C28 DOUB Y N 1 H6J C27 C26 SING Y N 2 H6J C28 N29 SING Y N 3 H6J C26 C25 DOUB Y N 4 H6J N29 C24 DOUB Y N 5 H6J C25 C24 SING Y N 6 H6J C24 C23 SING N N 7 H6J C18 C17 DOUB N N 8 H6J C23 N30 DOUB Y N 9 H6J C23 N22 SING Y N 10 H6J N30 C07 SING Y N 11 H6J C17 S15 SING N N 12 H6J N22 C09 DOUB Y N 13 H6J O16 S15 DOUB N N 14 H6J S15 N14 SING N N 15 H6J S15 O19 DOUB N N 16 H6J C20 N14 SING N N 17 H6J C20 C21 SING N N 18 H6J C07 N06 SING N N 19 H6J C07 C08 DOUB Y N 20 H6J C09 C08 SING Y N 21 H6J C09 N10 SING N N 22 H6J N06 C05 SING N N 23 H6J N14 C13 SING N N 24 H6J C21 N10 SING N N 25 H6J N10 C11 SING N N 26 H6J C05 C04 SING N N 27 H6J C13 C12 SING N N 28 H6J C04 C02 SING N N 29 H6J C11 C12 SING N N 30 H6J C02 O01 DOUB N N 31 H6J C02 O03 SING N N 32 H6J C13 H1 SING N N 33 H6J C13 H2 SING N N 34 H6J C17 H3 SING N N 35 H6J C20 H4 SING N N 36 H6J C20 H5 SING N N 37 H6J C21 H6 SING N N 38 H6J C21 H7 SING N N 39 H6J C26 H8 SING N N 40 H6J C28 H9 SING N N 41 H6J C04 H10 SING N N 42 H6J C04 H11 SING N N 43 H6J C05 H12 SING N N 44 H6J C05 H13 SING N N 45 H6J C08 H14 SING N N 46 H6J C11 H15 SING N N 47 H6J C11 H16 SING N N 48 H6J C12 H17 SING N N 49 H6J C12 H18 SING N N 50 H6J C18 H19 SING N N 51 H6J C18 H20 SING N N 52 H6J C25 H21 SING N N 53 H6J C27 H22 SING N N 54 H6J N06 H23 SING N N 55 H6J O03 H24 SING N N 56 # 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 H6J SMILES ACDLabs 12.01 "C1CCN(CCN1S([C@H]=C)(=O)=O)c3cc(NCCC(=O)O)nc(c2ccccn2)n3" H6J InChI InChI 1.03 "InChI=1S/C19H24N6O4S/c1-2-30(28,29)25-11-5-10-24(12-13-25)17-14-16(21-9-7-18(26)27)22-19(23-17)15-6-3-4-8-20-15/h2-4,6,8,14H,1,5,7,9-13H2,(H,26,27)(H,21,22,23)" H6J InChIKey InChI 1.03 CPNWZGJHUIZVEZ-UHFFFAOYSA-N H6J SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCNc1cc(nc(n1)c2ccccn2)N3CCCN(CC3)[S](=O)(=O)C=C" H6J SMILES CACTVS 3.385 "OC(=O)CCNc1cc(nc(n1)c2ccccn2)N3CCCN(CC3)[S](=O)(=O)C=C" H6J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C=CS(=O)(=O)N1CCCN(CC1)c2cc(nc(n2)c3ccccn3)NCCC(=O)O" H6J SMILES "OpenEye OEToolkits" 2.0.6 "C=CS(=O)(=O)N1CCCN(CC1)c2cc(nc(n2)c3ccccn3)NCCC(=O)O" # 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 H6J "SYSTEMATIC NAME" ACDLabs 12.01 "N-{6-[4-(ethenylsulfonyl)-1,4-diazepan-1-yl]-2-(pyridin-2-yl)pyrimidin-4-yl}-beta-alanine" H6J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[[6-(4-ethenylsulfonyl-1,4-diazepan-1-yl)-2-pyridin-2-yl-pyrimidin-4-yl]amino]propanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H6J "Create component" 2018-06-11 RCSB H6J "Initial release" 2018-11-21 RCSB #