data_ULV # _chem_comp.id ULV _chem_comp.name "4-{8-amino-3-[(6R,8aS)-3-oxohexahydro-3H-[1,3]oxazolo[3,4-a]pyridin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H22 F3 N7 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-05-22 _chem_comp.pdbx_modified_date 2020-07-17 _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 537.493 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ULV _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 6X3N _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 ULV N01 N1 N 0 1 Y N N -21.151 4.867 -19.727 3.657 -4.420 -1.054 N01 ULV 1 ULV C02 C1 C 0 1 Y N N -20.189 5.089 -20.634 4.919 -3.978 -1.002 C02 ULV 2 ULV C03 C2 C 0 1 Y N N -18.966 5.624 -20.313 5.211 -2.721 -0.618 C03 ULV 3 ULV C04 C3 C 0 1 Y N N -20.930 5.093 -18.425 2.644 -3.638 -0.729 C04 ULV 4 ULV C05 C4 C 0 1 Y N N -19.646 5.610 -17.966 2.896 -2.312 -0.320 C05 ULV 5 ULV N06 N2 N 0 1 Y N N -18.708 5.895 -18.975 4.198 -1.860 -0.268 N06 ULV 6 ULV C07 C5 C 0 1 Y N N -17.554 6.366 -18.372 4.160 -0.580 0.148 C07 ULV 7 ULV N08 N3 N 0 1 Y N N -17.753 6.443 -17.030 2.920 -0.219 0.353 N08 ULV 8 ULV C09 C6 C 0 1 Y N N -19.044 6.022 -16.793 2.098 -1.246 0.080 C09 ULV 9 ULV C10 C7 C 0 1 N N R -16.314 6.771 -19.116 5.365 0.303 0.347 C10 ULV 10 ULV N11 N4 N 0 1 N N N -21.985 4.828 -17.584 1.345 -4.116 -0.790 N11 ULV 11 ULV C12 C8 C 0 1 N N N -15.035 6.385 -18.367 5.425 0.760 1.805 C12 ULV 12 ULV C13 C9 C 0 1 N N N -13.803 6.818 -19.166 6.675 1.612 2.047 C13 ULV 13 ULV C14 C10 C 0 1 N N S -13.827 8.327 -19.358 6.581 2.878 1.191 C14 ULV 14 ULV N15 N5 N 0 1 N N N -15.102 8.764 -19.957 6.339 2.451 -0.204 N15 ULV 15 ULV C16 C11 C 0 1 N N N -16.344 8.289 -19.336 5.259 1.527 -0.575 C16 ULV 16 ULV C17 C12 C 0 1 Y N N -19.490 5.904 -15.449 0.624 -1.242 0.186 C17 ULV 17 ULV C18 C13 C 0 1 Y N N -19.841 4.648 -14.962 -0.034 -2.309 0.806 C18 ULV 18 ULV C19 C14 C 0 1 Y N N -20.243 4.488 -13.648 -1.396 -2.306 0.903 C19 ULV 19 ULV C20 C15 C 0 1 Y N N -20.206 5.560 -12.759 -2.132 -1.237 0.384 C20 ULV 20 ULV C21 C16 C 0 1 Y N N -19.723 6.785 -13.217 -1.473 -0.170 -0.236 C21 ULV 21 ULV C22 C17 C 0 1 Y N N -19.379 6.958 -14.547 -0.111 -0.170 -0.329 C22 ULV 22 ULV C23 C18 C 0 1 N N N -20.532 5.315 -11.318 -3.604 -1.234 0.488 C23 ULV 23 ULV N24 N6 N 0 1 N N N -20.904 6.402 -10.597 -4.313 -0.204 -0.013 N24 ULV 24 ULV O25 O1 O 0 1 N N N -20.408 4.198 -10.827 -4.176 -2.162 1.027 O25 ULV 25 ULV C26 C19 C 0 1 Y N N -21.052 6.517 -9.207 -5.693 -0.154 0.169 C26 ULV 26 ULV N27 N7 N 0 1 Y N N -21.758 7.611 -8.865 -6.316 -1.173 0.740 N27 ULV 27 ULV C28 C20 C 0 1 Y N N -21.957 7.829 -7.558 -7.622 -1.167 0.932 C28 ULV 28 ULV C29 C21 C 0 1 Y N N -21.476 7.002 -6.565 -8.389 -0.088 0.540 C29 ULV 29 ULV C30 C22 C 0 1 Y N N -20.731 5.886 -6.915 -7.774 1.001 -0.062 C30 ULV 30 ULV C31 C23 C 0 1 Y N N -20.505 5.632 -8.264 -6.403 0.968 -0.244 C31 ULV 31 ULV C32 C24 C 0 1 N N N -20.176 4.968 -5.868 -8.581 2.195 -0.503 C32 ULV 32 ULV F33 F1 F 0 1 N N N -18.982 4.476 -6.183 -8.129 3.337 0.168 F33 ULV 33 ULV F34 F2 F 0 1 N N N -19.960 5.573 -4.709 -8.433 2.375 -1.882 F34 ULV 34 ULV F35 F3 F 0 1 N N N -20.948 3.913 -5.624 -9.931 1.983 -0.203 F35 ULV 35 ULV C36 C25 C 0 1 N N N -14.943 9.188 -21.231 7.270 2.996 -0.988 C36 ULV 36 ULV O37 O2 O 0 1 N N N -13.630 9.230 -21.540 8.244 3.620 -0.311 O37 ULV 37 ULV C38 C26 C 0 1 N N N -12.829 8.805 -20.406 7.938 3.595 1.136 C38 ULV 38 ULV O39 O3 O 0 1 N N N -15.799 9.493 -22.023 7.239 2.932 -2.201 O39 ULV 39 ULV H1 H1 H 0 1 N N N -20.385 4.835 -21.665 5.723 -4.646 -1.274 H1 ULV 40 ULV H2 H2 H 0 1 N N N -18.229 5.827 -21.076 6.239 -2.391 -0.584 H2 ULV 41 ULV H3 H3 H 0 1 N N N -16.308 6.275 -20.098 6.268 -0.256 0.104 H3 ULV 42 ULV H4 H4 H 0 1 N N N -22.764 4.499 -18.119 1.177 -5.070 -0.746 H4 ULV 43 ULV H5 H5 H 0 1 N N N -21.716 4.128 -16.922 0.604 -3.496 -0.878 H5 ULV 44 ULV H6 H6 H 0 1 N N N -15.012 5.294 -18.226 4.537 1.348 2.035 H6 ULV 45 ULV H7 H7 H 0 1 N N N -15.025 6.882 -17.386 5.457 -0.115 2.455 H7 ULV 46 ULV H8 H8 H 0 1 N N N -13.811 6.323 -20.148 6.732 1.886 3.100 H8 ULV 47 ULV H9 H9 H 0 1 N N N -12.892 6.533 -18.619 7.563 1.045 1.768 H9 ULV 48 ULV H10 H10 H 0 1 N N N -13.647 8.837 -18.400 5.793 3.541 1.548 H10 ULV 49 ULV H11 H11 H 0 1 N N N -16.473 8.789 -18.365 5.377 1.219 -1.614 H11 ULV 50 ULV H12 H12 H 0 1 N N N -17.191 8.539 -19.992 4.293 2.012 -0.439 H12 ULV 51 ULV H13 H13 H 0 1 N N N -19.799 3.790 -15.617 0.535 -3.135 1.207 H13 ULV 52 ULV H14 H14 H 0 1 N N N -20.589 3.523 -13.308 -1.905 -3.130 1.382 H14 ULV 53 ULV H15 H15 H 0 1 N N N -19.616 7.608 -12.526 -2.042 0.656 -0.638 H15 ULV 54 ULV H16 H16 H 0 1 N N N -19.022 7.919 -14.887 0.398 0.655 -0.803 H16 ULV 55 ULV H17 H17 H 0 1 N N N -21.098 7.229 -11.125 -3.863 0.504 -0.500 H17 ULV 56 ULV H18 H18 H 0 1 N N N -22.525 8.700 -7.266 -8.096 -2.016 1.400 H18 ULV 57 ULV H19 H19 H 0 1 N N N -21.677 7.221 -5.527 -9.457 -0.092 0.700 H19 ULV 58 ULV H20 H20 H 0 1 N N N -19.924 4.777 -8.578 -5.892 1.799 -0.706 H20 ULV 59 ULV H21 H21 H 0 1 N N N -12.155 7.986 -20.697 7.874 4.610 1.530 H21 ULV 60 ULV H22 H22 H 0 1 N N N -12.237 9.646 -20.017 8.692 3.022 1.676 H22 ULV 61 # # 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 ULV O39 C36 DOUB N N 1 ULV O37 C36 SING N N 2 ULV O37 C38 SING N N 3 ULV C36 N15 SING N N 4 ULV C02 C03 DOUB Y N 5 ULV C02 N01 SING Y N 6 ULV C38 C14 SING N N 7 ULV C03 N06 SING Y N 8 ULV N15 C14 SING N N 9 ULV N15 C16 SING N N 10 ULV N01 C04 DOUB Y N 11 ULV C14 C13 SING N N 12 ULV C16 C10 SING N N 13 ULV C13 C12 SING N N 14 ULV C10 C07 SING N N 15 ULV C10 C12 SING N N 16 ULV N06 C07 SING Y N 17 ULV N06 C05 SING Y N 18 ULV C04 C05 SING Y N 19 ULV C04 N11 SING N N 20 ULV C07 N08 DOUB Y N 21 ULV C05 C09 DOUB Y N 22 ULV N08 C09 SING Y N 23 ULV C09 C17 SING N N 24 ULV C17 C18 DOUB Y N 25 ULV C17 C22 SING Y N 26 ULV C18 C19 SING Y N 27 ULV C22 C21 DOUB Y N 28 ULV C19 C20 DOUB Y N 29 ULV C21 C20 SING Y N 30 ULV C20 C23 SING N N 31 ULV C23 O25 DOUB N N 32 ULV C23 N24 SING N N 33 ULV N24 C26 SING N N 34 ULV C26 N27 DOUB Y N 35 ULV C26 C31 SING Y N 36 ULV N27 C28 SING Y N 37 ULV C31 C30 DOUB Y N 38 ULV C28 C29 DOUB Y N 39 ULV C30 C29 SING Y N 40 ULV C30 C32 SING N N 41 ULV F33 C32 SING N N 42 ULV C32 F35 SING N N 43 ULV C32 F34 SING N N 44 ULV C02 H1 SING N N 45 ULV C03 H2 SING N N 46 ULV C10 H3 SING N N 47 ULV N11 H4 SING N N 48 ULV N11 H5 SING N N 49 ULV C12 H6 SING N N 50 ULV C12 H7 SING N N 51 ULV C13 H8 SING N N 52 ULV C13 H9 SING N N 53 ULV C14 H10 SING N N 54 ULV C16 H11 SING N N 55 ULV C16 H12 SING N N 56 ULV C18 H13 SING N N 57 ULV C19 H14 SING N N 58 ULV C21 H15 SING N N 59 ULV C22 H16 SING N N 60 ULV N24 H17 SING N N 61 ULV C28 H18 SING N N 62 ULV C29 H19 SING N N 63 ULV C31 H20 SING N N 64 ULV C38 H21 SING N N 65 ULV C38 H22 SING N N 66 # # 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 ULV SMILES ACDLabs 12.01 "n1c(c2c(nc(n2cc1)C3CCC4N(C3)C(OC4)=O)c6ccc(C(=O)Nc5nccc(C(F)(F)F)c5)cc6)N" ULV InChI InChI 1.03 "InChI=1S/C26H22F3N7O3/c27-26(28,29)17-7-8-31-19(11-17)33-24(37)15-3-1-14(2-4-15)20-21-22(30)32-9-10-35(21)23(34-20)16-5-6-18-13-39-25(38)36(18)12-16/h1-4,7-11,16,18H,5-6,12-13H2,(H2,30,32)(H,31,33,37)/t16-,18+/m1/s1" ULV InChIKey InChI 1.03 CDISOBGWDHAHGF-AEFFLSMTSA-N ULV SMILES_CANONICAL CACTVS 3.385 "Nc1nccn2c(nc(c3ccc(cc3)C(=O)Nc4cc(ccn4)C(F)(F)F)c12)[C@@H]5CC[C@H]6COC(=O)N6C5" ULV SMILES CACTVS 3.385 "Nc1nccn2c(nc(c3ccc(cc3)C(=O)Nc4cc(ccn4)C(F)(F)F)c12)[CH]5CC[CH]6COC(=O)N6C5" ULV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2c3c(nccn3c(n2)[C@@H]4CC[C@H]5COC(=O)N5C4)N)C(=O)Nc6cc(ccn6)C(F)(F)F" ULV SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2c3c(nccn3c(n2)C4CCC5COC(=O)N5C4)N)C(=O)Nc6cc(ccn6)C(F)(F)F" # # 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 ULV "SYSTEMATIC NAME" ACDLabs 12.01 "4-{8-amino-3-[(6R,8aS)-3-oxohexahydro-3H-[1,3]oxazolo[3,4-a]pyridin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide" ULV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[3-[(6~{R},8~{a}~{S})-3-oxidanylidene-1,5,6,7,8,8~{a}-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-azanyl-imidazo[1,5-a]pyrazin-1-yl]-~{N}-[4-(trifluoromethyl)pyridin-2-yl]benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ULV "Create component" 2020-05-22 RCSB ULV "Initial release" 2020-07-22 RCSB ##