data_7VV # _chem_comp.id 7VV _chem_comp.name "(6S)-6-[(2-fluoro-5-methoxyphenyl)methyl]-1-(propan-2-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H24 F N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-08 _chem_comp.pdbx_modified_date 2017-01-06 _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 317.401 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7VV _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 5U5H _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 7VV C1 C1 C 0 1 Y N N -5.076 4.977 21.412 4.490 0.802 0.623 C1 7VV 1 7VV C2 C2 C 0 1 Y N N -4.003 4.608 22.239 4.363 -0.579 0.587 C2 7VV 2 7VV C3 C3 C 0 1 Y N N -2.875 5.449 22.296 3.350 -1.162 -0.161 C3 7VV 3 7VV C11 C4 C 0 1 N N N -1.530 8.183 24.010 -1.030 -1.695 -1.667 C11 7VV 4 7VV C12 C5 C 0 1 N N N -1.287 9.418 24.934 -2.268 -1.853 -0.774 C12 7VV 5 7VV C13 C6 C 0 1 Y N N -1.942 10.670 24.397 -2.591 -0.505 -0.182 C13 7VV 6 7VV C15 C7 C 0 1 Y N N -2.136 11.831 25.061 -3.717 -0.100 0.410 C15 7VV 7 7VV C17 C8 C 0 1 Y N N -3.074 11.903 23.065 -2.354 1.591 0.439 C17 7VV 8 7VV C18 C9 C 0 1 N N N -1.690 12.313 26.421 -4.954 -0.935 0.624 C18 7VV 9 7VV C19 C10 C 0 1 N N N -0.821 13.580 26.196 -5.250 -1.035 2.122 C19 7VV 10 7VV C20 C11 C 0 1 N N N -2.937 12.628 27.297 -6.140 -0.281 -0.088 C20 7VV 11 7VV C23 C12 C 0 1 N N N -3.015 3.015 23.882 6.248 -0.692 2.032 C23 7VV 12 7VV C4 C13 C 0 1 Y N N -2.786 6.601 21.503 2.470 -0.366 -0.869 C4 7VV 13 7VV C5 C14 C 0 1 Y N N -3.846 6.918 20.645 2.598 1.012 -0.832 C5 7VV 14 7VV C6 C15 C 0 1 Y N N -4.997 6.124 20.617 3.605 1.595 -0.081 C6 7VV 15 7VV F7 F1 F 0 1 N N N -3.781 8.000 19.874 1.737 1.788 -1.525 F7 7VV 16 7VV C8 C16 C 0 1 N N N -1.473 7.419 21.509 1.370 -0.999 -1.682 C8 7VV 17 7VV C9 C17 C 0 1 N N N -2.579 9.644 22.237 -0.361 0.527 -0.721 C9 7VV 18 7VV C10 C18 C 0 1 N N S -1.455 8.617 22.523 0.057 -0.937 -0.900 C10 7VV 19 7VV N14 N1 N 0 1 Y N N -2.523 10.741 23.210 -1.717 0.563 -0.168 N14 7VV 20 7VV N16 N2 N 0 1 Y N N -2.869 12.595 24.092 -3.556 1.184 0.784 N16 7VV 21 7VV N21 N3 N 0 1 N N N -3.713 12.316 22.015 -1.831 2.854 0.658 N21 7VV 22 7VV O22 O1 O 0 1 N N N -4.105 3.481 23.073 5.230 -1.360 1.284 O22 7VV 23 7VV H24 H1 H 0 1 N N N -5.969 4.370 21.390 5.277 1.257 1.206 H24 7VV 24 7VV H25 H2 H 0 1 N N N -2.063 5.201 22.964 3.250 -2.237 -0.190 H25 7VV 25 7VV H33 H3 H 0 1 N N N -2.525 7.762 24.218 -0.656 -2.680 -1.948 H33 7VV 26 7VV H32 H4 H 0 1 N N N -0.761 7.422 24.208 -1.297 -1.138 -2.565 H32 7VV 27 7VV H35 H5 H 0 1 N N N -1.700 9.202 25.930 -3.110 -2.204 -1.370 H35 7VV 28 7VV H34 H6 H 0 1 N N N -0.204 9.592 25.016 -2.058 -2.566 0.024 H34 7VV 29 7VV H36 H7 H 0 1 N N N -1.085 11.538 26.914 -4.792 -1.934 0.218 H36 7VV 30 7VV H39 H8 H 0 1 N N N -0.474 13.965 27.167 -5.411 -0.036 2.527 H39 7VV 31 7VV H38 H9 H 0 1 N N N 0.048 13.323 25.572 -6.144 -1.638 2.276 H38 7VV 32 7VV H37 H10 H 0 1 N N N -1.421 14.351 25.689 -4.405 -1.500 2.629 H37 7VV 33 7VV H42 H11 H 0 1 N N N -2.611 12.979 28.287 -5.929 -0.210 -1.155 H42 7VV 34 7VV H41 H12 H 0 1 N N N -3.538 13.410 26.811 -7.034 -0.885 0.067 H41 7VV 35 7VV H40 H13 H 0 1 N N N -3.543 11.718 27.412 -6.301 0.718 0.318 H40 7VV 36 7VV H47 H14 H 0 1 N N N -3.330 2.124 24.445 6.869 -1.430 2.539 H47 7VV 37 7VV H46 H15 H 0 1 N N N -2.163 2.758 23.236 6.865 -0.100 1.357 H46 7VV 38 7VV H45 H16 H 0 1 N N N -2.716 3.806 24.585 5.785 -0.038 2.770 H45 7VV 39 7VV H26 H17 H 0 1 N N N -5.826 6.397 19.981 3.703 2.670 -0.053 H26 7VV 40 7VV H28 H18 H 0 1 N N N -0.647 6.740 21.765 1.258 -0.461 -2.623 H28 7VV 41 7VV H27 H19 H 0 1 N N N -1.315 7.823 20.498 1.622 -2.040 -1.887 H27 7VV 42 7VV H30 H20 H 0 1 N N N -2.450 10.051 21.223 0.327 1.023 -0.036 H30 7VV 43 7VV H29 H21 H 0 1 N N N -3.556 9.143 22.310 -0.347 1.032 -1.687 H29 7VV 44 7VV H31 H22 H 0 1 N N N -0.496 9.139 22.386 0.196 -1.396 0.079 H31 7VV 45 7VV H43 H23 H 0 1 N N N -4.011 13.260 22.155 -0.930 3.063 0.366 H43 7VV 46 7VV H44 H24 H 0 1 N N N -3.110 12.272 21.219 -2.366 3.530 1.103 H44 7VV 47 # 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 7VV F7 C5 SING N N 1 7VV C6 C5 DOUB Y N 2 7VV C6 C1 SING Y N 3 7VV C5 C4 SING Y N 4 7VV C1 C2 DOUB Y N 5 7VV C4 C8 SING N N 6 7VV C4 C3 DOUB Y N 7 7VV C8 C10 SING N N 8 7VV N21 C17 SING N N 9 7VV C9 C10 SING N N 10 7VV C9 N14 SING N N 11 7VV C2 C3 SING Y N 12 7VV C2 O22 SING N N 13 7VV C10 C11 SING N N 14 7VV C17 N14 SING Y N 15 7VV C17 N16 DOUB Y N 16 7VV O22 C23 SING N N 17 7VV N14 C13 SING Y N 18 7VV C11 C12 SING N N 19 7VV N16 C15 SING Y N 20 7VV C13 C12 SING N N 21 7VV C13 C15 DOUB Y N 22 7VV C15 C18 SING N N 23 7VV C19 C18 SING N N 24 7VV C18 C20 SING N N 25 7VV C1 H24 SING N N 26 7VV C3 H25 SING N N 27 7VV C11 H33 SING N N 28 7VV C11 H32 SING N N 29 7VV C12 H35 SING N N 30 7VV C12 H34 SING N N 31 7VV C18 H36 SING N N 32 7VV C19 H39 SING N N 33 7VV C19 H38 SING N N 34 7VV C19 H37 SING N N 35 7VV C20 H42 SING N N 36 7VV C20 H41 SING N N 37 7VV C20 H40 SING N N 38 7VV C23 H47 SING N N 39 7VV C23 H46 SING N N 40 7VV C23 H45 SING N N 41 7VV C6 H26 SING N N 42 7VV C8 H28 SING N N 43 7VV C8 H27 SING N N 44 7VV C9 H30 SING N N 45 7VV C9 H29 SING N N 46 7VV C10 H31 SING N N 47 7VV N21 H43 SING N N 48 7VV N21 H44 SING N N 49 # 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 7VV SMILES ACDLabs 12.01 "c3c(cc(CC2CCc1c(C(C)C)nc(n1C2)N)c(c3)F)OC" 7VV InChI InChI 1.03 "InChI=1S/C18H24FN3O/c1-11(2)17-16-7-4-12(10-22(16)18(20)21-17)8-13-9-14(23-3)5-6-15(13)19/h5-6,9,11-12H,4,7-8,10H2,1-3H3,(H2,20,21)/t12-/m0/s1" 7VV InChIKey InChI 1.03 XJHGXEWMRNPZQE-LBPRGKRZSA-N 7VV SMILES_CANONICAL CACTVS 3.385 "COc1ccc(F)c(C[C@@H]2CCc3n(C2)c(N)nc3C(C)C)c1" 7VV SMILES CACTVS 3.385 "COc1ccc(F)c(C[CH]2CCc3n(C2)c(N)nc3C(C)C)c1" 7VV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)c1c2n(c(n1)N)C[C@@H](CC2)Cc3cc(ccc3F)OC" 7VV SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)c1c2n(c(n1)N)CC(CC2)Cc3cc(ccc3F)OC" # 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 7VV "SYSTEMATIC NAME" ACDLabs 12.01 "(6S)-6-[(2-fluoro-5-methoxyphenyl)methyl]-1-(propan-2-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine" 7VV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(6~{S})-6-[(2-fluoranyl-5-methoxy-phenyl)methyl]-1-propan-2-yl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7VV "Create component" 2016-12-08 RCSB 7VV "Initial release" 2017-01-11 RCSB #