data_P6J # _chem_comp.id P6J _chem_comp.name "N-{3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl}-5-[(prop-2-yn-1-yl)oxy]pyrazine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H21 F2 N5 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-01 _chem_comp.pdbx_modified_date 2019-10-18 _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 473.496 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P6J _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 6PZ4 _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 P6J C13 C1 C 0 1 N N N 64.531 49.093 10.407 8.745 -0.764 -1.831 C13 P6J 1 P6J O1 O1 O 0 1 N N N 64.741 47.690 10.189 7.480 -1.186 -1.318 O1 P6J 2 P6J C12 C2 C 0 1 N N N 65.941 47.203 10.844 6.503 -0.145 -1.252 C12 P6J 3 P6J C9 C3 C 0 1 N N S 67.105 47.396 9.903 5.196 -0.708 -0.691 C9 P6J 4 P6J C8 C4 C 0 1 N N S 67.861 48.695 10.074 3.995 0.245 -0.531 C8 P6J 5 P6J C14 C5 C 0 1 N N N 68.528 47.359 10.458 3.991 -0.820 -1.628 C14 P6J 6 P6J S1 S1 S 0 1 N N N 66.932 46.724 8.228 5.341 -1.965 0.616 S1 P6J 7 P6J C10 C6 C 0 1 N N N 66.683 48.195 7.323 3.627 -2.364 0.781 C10 P6J 8 P6J N2 N1 N 0 1 N N N 65.865 48.207 6.287 3.230 -3.676 0.893 N2 P6J 9 P6J N1 N2 N 0 1 N N N 67.316 49.367 7.708 2.743 -1.407 0.797 N1 P6J 10 P6J C1 C7 C 0 1 N N S 68.316 49.436 8.806 3.111 0.001 0.695 C1 P6J 11 P6J C11 C8 C 0 1 N N N 68.424 50.945 9.098 3.873 0.414 1.956 C11 P6J 12 P6J C2 C9 C 0 1 Y N N 69.701 48.957 8.318 1.860 0.834 0.577 C2 P6J 13 P6J C3 C10 C 0 1 Y N N 69.909 48.444 7.038 0.621 0.222 0.584 C3 P6J 14 P6J C7 C11 C 0 1 Y N N 70.812 49.075 9.159 1.954 2.210 0.468 C7 P6J 15 P6J F1 F1 F 0 1 N N N 70.686 49.563 10.405 3.166 2.806 0.466 F1 P6J 16 P6J C6 C12 C 0 1 Y N N 72.063 48.670 8.733 0.804 2.978 0.359 C6 P6J 17 P6J F2 F2 F 0 1 N N N 73.102 48.791 9.594 0.897 4.322 0.251 F2 P6J 18 P6J C5 C13 C 0 1 Y N N 72.261 48.152 7.455 -0.438 2.369 0.359 C5 P6J 19 P6J C4 C14 C 0 1 Y N N 71.168 48.036 6.579 -0.532 0.988 0.476 C4 P6J 20 P6J N3 N3 N 0 1 N N N 71.259 47.485 5.353 -1.787 0.370 0.483 N3 P6J 21 P6J C15 C15 C 0 1 N N N 72.344 46.928 4.781 -2.797 0.888 -0.243 C15 P6J 22 P6J O2 O2 O 0 1 N N N 73.498 46.944 5.226 -2.595 1.834 -0.978 O2 P6J 23 P6J C16 C16 C 0 1 Y N N 72.075 46.263 3.426 -4.153 0.305 -0.145 C16 P6J 24 P6J C19 C17 C 0 1 Y N N 72.994 45.382 2.867 -5.199 0.840 -0.896 C19 P6J 25 P6J N5 N4 N 0 1 Y N N 72.742 44.801 1.700 -6.409 0.318 -0.808 N5 P6J 26 P6J N4 N5 N 0 1 Y N N 70.932 46.508 2.772 -4.374 -0.736 0.656 N4 P6J 27 P6J C17 C18 C 0 1 Y N N 70.674 45.935 1.611 -5.580 -1.254 0.743 C17 P6J 28 P6J C18 C19 C 0 1 Y N N 71.590 45.060 1.045 -6.628 -0.715 -0.005 C18 P6J 29 P6J O3 O3 O 0 1 N N N 71.260 44.517 -0.156 -7.870 -1.250 0.085 O3 P6J 30 P6J C20 C20 C 0 1 N N N 72.236 43.686 -0.815 -8.895 -0.648 -0.708 C20 P6J 31 P6J C21 C21 C 0 1 N N N 73.343 44.501 -1.324 -10.167 -1.354 -0.484 C21 P6J 32 P6J C22 C22 C 0 1 N N N 74.205 45.159 -1.724 -11.181 -1.917 -0.305 C22 P6J 33 P6J H1 H1 H 0 1 N N N 63.613 49.411 9.892 9.431 -1.612 -1.849 H1 P6J 34 P6J H2 H2 H 0 1 N N N 64.432 49.286 11.485 8.617 -0.379 -2.842 H2 P6J 35 P6J H3 H3 H 0 1 N N N 65.388 49.658 10.011 9.153 0.020 -1.193 H3 P6J 36 P6J H4 H4 H 0 1 N N N 65.828 46.135 11.082 6.865 0.652 -0.602 H4 P6J 37 P6J H5 H5 H 0 1 N N N 66.114 47.769 11.771 6.328 0.252 -2.251 H5 P6J 38 P6J H6 H6 H 0 1 N N N 67.550 49.332 10.915 4.127 1.284 -0.832 H6 P6J 39 P6J H7 H7 H 0 1 N N N 68.702 47.112 11.516 4.122 -0.483 -2.657 H7 P6J 40 P6J H8 H8 H 0 1 N N N 69.349 46.956 9.847 3.330 -1.676 -1.496 H8 P6J 41 P6J H9 H9 H 0 1 N N N 65.705 49.057 5.786 2.289 -3.892 0.983 H9 P6J 42 P6J H10 H10 H 0 1 N N N 65.405 47.366 6.003 3.891 -4.386 0.881 H10 P6J 43 P6J H11 H11 H 0 1 N N N 69.149 51.111 9.908 4.773 -0.193 2.052 H11 P6J 44 P6J H12 H12 H 0 1 N N N 68.760 51.471 8.192 4.150 1.466 1.885 H12 P6J 45 P6J H13 H13 H 0 1 N N N 67.440 51.331 9.402 3.239 0.264 2.830 H13 P6J 46 P6J H14 H14 H 0 1 N N N 69.063 48.358 6.372 0.549 -0.852 0.673 H14 P6J 47 P6J H15 H15 H 0 1 N N N 73.246 47.842 7.140 -1.333 2.967 0.275 H15 P6J 48 P6J H16 H16 H 0 1 N N N 70.424 47.490 4.803 -1.930 -0.431 1.011 H16 P6J 49 P6J H17 H17 H 0 1 N N N 73.918 45.169 3.385 -5.020 1.681 -1.549 H17 P6J 50 P6J H18 H18 H 0 1 N N N 69.747 46.148 1.100 -5.760 -2.098 1.393 H18 P6J 51 P6J H19 H19 H 0 1 N N N 71.757 43.161 -1.655 -9.005 0.399 -0.426 H19 P6J 52 P6J H20 H20 H 0 1 N N N 72.628 42.950 -0.098 -8.624 -0.713 -1.762 H20 P6J 53 P6J H21 H21 H 0 1 N N N 74.996 45.762 -2.091 -12.089 -2.420 -0.145 H21 P6J 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 P6J C22 C21 TRIP N N 1 P6J C21 C20 SING N N 2 P6J C20 O3 SING N N 3 P6J O3 C18 SING N N 4 P6J C18 C17 DOUB Y N 5 P6J C18 N5 SING Y N 6 P6J C17 N4 SING Y N 7 P6J N5 C19 DOUB Y N 8 P6J N4 C16 DOUB Y N 9 P6J C19 C16 SING Y N 10 P6J C16 C15 SING N N 11 P6J C15 O2 DOUB N N 12 P6J C15 N3 SING N N 13 P6J N3 C4 SING N N 14 P6J N2 C10 SING N N 15 P6J C4 C3 DOUB Y N 16 P6J C4 C5 SING Y N 17 P6J C3 C2 SING Y N 18 P6J C10 N1 DOUB N N 19 P6J C10 S1 SING N N 20 P6J C5 C6 DOUB Y N 21 P6J N1 C1 SING N N 22 P6J S1 C9 SING N N 23 P6J C2 C1 SING N N 24 P6J C2 C7 DOUB Y N 25 P6J C6 C7 SING Y N 26 P6J C6 F2 SING N N 27 P6J C1 C11 SING N N 28 P6J C1 C8 SING N N 29 P6J C7 F1 SING N N 30 P6J C9 C8 SING N N 31 P6J C9 C14 SING N N 32 P6J C9 C12 SING N N 33 P6J C8 C14 SING N N 34 P6J O1 C13 SING N N 35 P6J O1 C12 SING N N 36 P6J C13 H1 SING N N 37 P6J C13 H2 SING N N 38 P6J C13 H3 SING N N 39 P6J C12 H4 SING N N 40 P6J C12 H5 SING N N 41 P6J C8 H6 SING N N 42 P6J C14 H7 SING N N 43 P6J C14 H8 SING N N 44 P6J N2 H9 SING N N 45 P6J N2 H10 SING N N 46 P6J C11 H11 SING N N 47 P6J C11 H12 SING N N 48 P6J C11 H13 SING N N 49 P6J C3 H14 SING N N 50 P6J C5 H15 SING N N 51 P6J N3 H16 SING N N 52 P6J C19 H17 SING N N 53 P6J C17 H18 SING N N 54 P6J C20 H19 SING N N 55 P6J C20 H20 SING N N 56 P6J C22 H21 SING N N 57 # # 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 P6J SMILES ACDLabs 12.01 "COCC12C(C1)C(N=C(S2)N)(C)c3c(F)c(F)cc(c3)NC(=O)c4cnc(cn4)OCC#C" P6J InChI InChI 1.03 "InChI=1S/C22H21F2N5O3S/c1-4-5-32-17-10-26-15(9-27-17)19(30)28-12-6-13(18(24)14(23)7-12)21(2)16-8-22(16,11-31-3)33-20(25)29-21/h1,6-7,9-10,16H,5,8,11H2,2-3H3,(H2,25,29)(H,28,30)/t16-,21+,22+/m0/s1" P6J InChIKey InChI 1.03 IPUJINDWAGRAHN-KNXBSLHKSA-N P6J SMILES_CANONICAL CACTVS 3.385 "COC[C@]12C[C@H]1[C@](C)(N=C(N)S2)c3cc(NC(=O)c4cnc(OCC#C)cn4)cc(F)c3F" P6J SMILES CACTVS 3.385 "COC[C]12C[CH]1[C](C)(N=C(N)S2)c3cc(NC(=O)c4cnc(OCC#C)cn4)cc(F)c3F" P6J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@]1([C@@H]2C[C@@]2(SC(=N1)N)COC)c3cc(cc(c3F)F)NC(=O)c4cnc(cn4)OCC#C" P6J SMILES "OpenEye OEToolkits" 2.0.7 "CC1(C2CC2(SC(=N1)N)COC)c3cc(cc(c3F)F)NC(=O)c4cnc(cn4)OCC#C" # # 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 P6J "SYSTEMATIC NAME" ACDLabs 12.01 "N-{3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl}-5-[(prop-2-yn-1-yl)oxy]pyrazine-2-carboxamide" P6J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[3-[(1~{S},5~{S},6~{S})-3-azanyl-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-bis(fluoranyl)phenyl]-5-prop-2-ynoxy-pyrazine-2-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P6J "Create component" 2019-08-01 RCSB P6J "Initial release" 2019-10-23 RCSB ##