data_361 # _chem_comp.id 361 _chem_comp.name "(7R,8R)-8-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydroimidazo[1,2-a:4,5-c']dipyridin-7-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H13 F3 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-05-05 _chem_comp.pdbx_modified_date 2011-06-04 _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 318.296 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 361 _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 3HAC _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 361 F21 F21 F 0 1 N N N -1.491 65.294 39.355 4.308 -1.986 1.422 F21 361 1 361 C5 C5 C 0 1 Y N N -1.575 64.388 38.368 3.806 -1.023 0.618 C5 361 2 361 C6 C6 C 0 1 Y N N -0.506 63.551 38.140 4.657 -0.268 -0.174 C6 361 3 361 F27 F27 F 0 1 N N N 0.566 63.672 38.939 5.989 -0.494 -0.142 F27 361 4 361 C4 C4 C 0 1 Y N N -2.722 64.305 37.586 2.442 -0.795 0.580 C4 361 5 361 C3 C3 C 0 1 Y N N -2.806 63.368 36.562 1.928 0.189 -0.243 C3 361 6 361 C2 C2 C 0 1 Y N N -1.717 62.522 36.323 2.778 0.948 -1.030 C2 361 7 361 F22 F22 F 0 1 N N N -1.769 61.616 35.338 2.274 1.910 -1.834 F22 361 8 361 C1 C1 C 0 1 Y N N -0.561 62.605 37.118 4.142 0.718 -0.998 C1 361 9 361 C9 C9 C 0 1 N N R -4.031 63.307 35.705 0.442 0.437 -0.284 C9 361 10 361 C14 C14 C 0 1 N N R -3.982 64.478 34.705 -0.050 0.828 1.113 C14 361 11 361 N23 N23 N 0 1 N N N -2.704 64.526 33.999 0.798 1.903 1.647 N23 361 12 361 C13 C13 C 0 1 N N N -5.090 64.334 33.654 -1.499 1.317 1.025 C13 361 13 361 N12 N12 N 0 1 Y N N -6.378 64.015 34.297 -2.292 0.326 0.291 N12 361 14 361 C29 C29 C 0 1 Y N N -7.588 64.141 33.732 -3.644 0.189 0.253 C29 361 15 361 C19 C19 C 0 1 Y N N -8.553 63.708 34.750 -3.905 -0.918 -0.597 C19 361 16 361 N18 N18 N 0 1 Y N N -7.828 63.363 35.836 -2.715 -1.380 -1.019 N18 361 17 361 C11 C11 C 0 1 Y N N -6.517 63.542 35.557 -1.761 -0.655 -0.504 C11 361 18 361 C10 C10 C 0 1 N N N -5.352 63.280 36.510 -0.278 -0.841 -0.731 C10 361 19 361 C20 C20 C 0 1 Y N N -9.912 63.724 34.440 -5.222 -1.316 -0.840 C20 361 20 361 N21 N21 N 0 1 Y N N -10.309 64.161 33.223 -6.181 -0.620 -0.248 N21 361 21 361 C22 C22 C 0 1 Y N N -9.449 64.552 32.263 -5.963 0.412 0.545 C22 361 22 361 C23 C23 C 0 1 Y N N -8.061 64.565 32.487 -4.703 0.875 0.842 C23 361 23 361 H4 H4 H 0 1 N N N -3.551 64.971 37.775 1.778 -1.387 1.193 H4 361 24 361 H1 H1 H 0 1 N N N 0.274 61.944 36.939 4.804 1.306 -1.615 H1 361 25 361 H9 H9 H 0 1 N N N -4.027 62.350 35.163 0.226 1.242 -0.985 H9 361 26 361 H14 H14 H 0 1 N N N -4.118 65.401 35.289 0.002 -0.038 1.773 H14 361 27 361 HN23 HN23 H 0 0 N N N -2.868 64.537 33.013 0.493 2.179 2.568 HN23 361 28 361 HN2A HN2A H 0 0 N N N -2.208 65.353 34.264 1.768 1.628 1.654 HN2A 361 29 361 H13 H13 H 0 1 N N N -5.188 65.281 33.103 -1.905 1.437 2.029 H13 361 30 361 H13A H13A H 0 0 N N N -4.824 63.517 32.968 -1.531 2.272 0.500 H13A 361 31 361 H10 H10 H 0 1 N N N -5.476 62.296 36.985 -0.088 -1.018 -1.789 H10 361 32 361 H10A H10A H 0 0 N N N -5.328 64.054 37.291 0.080 -1.688 -0.146 H10A 361 33 361 H20 H20 H 0 1 N N N -10.641 63.391 35.164 -5.449 -2.154 -1.482 H20 361 34 361 H22 H22 H 0 1 N N N -9.833 64.862 31.302 -6.813 0.915 0.981 H22 361 35 361 H23 H23 H 0 1 N N N -7.378 64.894 31.717 -4.544 1.721 1.494 H23 361 36 # 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 361 F21 C5 SING N N 1 361 C5 C6 DOUB Y N 2 361 C5 C4 SING Y N 3 361 C6 F27 SING N N 4 361 C6 C1 SING Y N 5 361 C4 C3 DOUB Y N 6 361 C3 C2 SING Y N 7 361 C3 C9 SING N N 8 361 C2 F22 SING N N 9 361 C2 C1 DOUB Y N 10 361 C9 C14 SING N N 11 361 C9 C10 SING N N 12 361 C14 N23 SING N N 13 361 C14 C13 SING N N 14 361 C13 N12 SING N N 15 361 N12 C29 SING Y N 16 361 N12 C11 SING Y N 17 361 C29 C19 DOUB Y N 18 361 C29 C23 SING Y N 19 361 C19 N18 SING Y N 20 361 C19 C20 SING Y N 21 361 N18 C11 DOUB Y N 22 361 C11 C10 SING N N 23 361 C20 N21 DOUB Y N 24 361 N21 C22 SING Y N 25 361 C22 C23 DOUB Y N 26 361 C4 H4 SING N N 27 361 C1 H1 SING N N 28 361 C9 H9 SING N N 29 361 C14 H14 SING N N 30 361 N23 HN23 SING N N 31 361 N23 HN2A SING N N 32 361 C13 H13 SING N N 33 361 C13 H13A SING N N 34 361 C10 H10 SING N N 35 361 C10 H10A SING N N 36 361 C20 H20 SING N N 37 361 C22 H22 SING N N 38 361 C23 H23 SING N N 39 # 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 361 SMILES ACDLabs 10.04 "Fc1cc(c(F)cc1F)C4Cc3nc2cnccc2n3CC4N" 361 SMILES_CANONICAL CACTVS 3.341 "N[C@H]1Cn2c(C[C@@H]1c3cc(F)c(F)cc3F)nc4cnccc24" 361 SMILES CACTVS 3.341 "N[CH]1Cn2c(C[CH]1c3cc(F)c(F)cc3F)nc4cnccc24" 361 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cncc2c1n3c(n2)C[C@@H]([C@H](C3)N)c4cc(c(cc4F)F)F" 361 SMILES "OpenEye OEToolkits" 1.5.0 "c1cncc2c1n3c(n2)CC(C(C3)N)c4cc(c(cc4F)F)F" 361 InChI InChI 1.03 "InChI=1S/C16H13F3N4/c17-10-5-12(19)11(18)3-8(10)9-4-16-22-14-6-21-2-1-15(14)23(16)7-13(9)20/h1-3,5-6,9,13H,4,7,20H2/t9-,13+/m1/s1" 361 InChIKey InChI 1.03 SOSYXEPELJIJHZ-RNCFNFMXSA-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 361 "SYSTEMATIC NAME" ACDLabs 10.04 "(7R,8R)-8-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydroimidazo[1,2-a:4,5-c']dipyridin-7-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 361 "Create component" 2009-05-05 RCSB 361 "Modify aromatic_flag" 2011-06-04 RCSB 361 "Modify descriptor" 2011-06-04 RCSB #