data_AWR # _chem_comp.id AWR _chem_comp.name "4-(7-METHOXY-1-(TRIFLUOROMETHYL)-9H-PYRIDO[3,4-B]INDOL-9-yl)butan-1-amine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H18 F3 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-15 _chem_comp.pdbx_modified_date 2015-02-20 _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 337.340 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AWR _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 5AIK _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 AWR FAC FAC F 0 1 N N N 39.833 50.535 29.071 -2.694 -0.709 -1.773 FAC AWR 1 AWR CAX CAX C 0 1 N N N 39.378 50.291 27.869 -2.785 -1.004 -0.408 CAX AWR 2 AWR FAD FAD F 0 1 N N N 40.279 49.569 27.259 -2.798 0.187 0.327 FAD AWR 3 AWR FAE FAE F 0 1 N N N 38.330 49.493 28.000 -3.963 -1.717 -0.162 FAE AWR 4 AWR CAR CAR C 0 1 Y N N 39.063 51.557 27.117 -1.598 -1.836 0.005 CAR AWR 5 AWR CAV CAV C 0 1 Y N N 40.073 52.370 26.456 -0.324 -1.282 -0.023 CAV AWR 6 AWR NAO NAO N 0 1 Y N N 37.784 51.923 27.103 -1.778 -3.081 0.396 NAO AWR 7 AWR CAF CAF C 0 1 Y N N 37.439 53.065 26.453 -0.778 -3.859 0.770 CAF AWR 8 AWR CAH CAH C 0 1 Y N N 38.330 53.911 25.798 0.521 -3.395 0.770 CAH AWR 9 AWR CAT CAT C 0 1 Y N N 39.671 53.554 25.797 0.763 -2.082 0.369 CAT AWR 10 AWR CAS CAS C 0 1 Y N N 40.859 54.142 25.234 1.967 -1.247 0.241 CAS AWR 11 AWR CAI CAI C 0 1 Y N N 41.100 55.299 24.475 3.322 -1.473 0.477 CAI AWR 12 AWR CAG CAG C 0 1 Y N N 42.396 55.584 24.064 4.235 -0.466 0.258 CAG AWR 13 AWR CAQ CAQ C 0 1 Y N N 43.441 54.742 24.415 3.809 0.778 -0.199 CAQ AWR 14 AWR OAP OAP O 0 1 N N N 44.693 55.099 23.966 4.717 1.766 -0.412 OAP AWR 15 AWR CAA CAA C 0 1 N N N 45.846 54.756 24.758 6.086 1.456 -0.147 CAA AWR 16 AWR CAJ CAJ C 0 1 Y N N 43.234 53.575 25.165 2.467 1.014 -0.437 CAJ AWR 17 AWR CAU CAU C 0 1 Y N N 41.933 53.295 25.569 1.533 0.007 -0.221 CAU AWR 18 AWR NAW NAW N 0 1 Y N N 41.457 52.233 26.323 0.159 -0.034 -0.372 NAW AWR 19 AWR CAN CAN C 0 1 N N N 42.280 51.125 26.818 -0.667 1.083 -0.836 CAN AWR 20 AWR CAM CAM C 0 1 N N N 43.483 51.530 27.644 -0.987 2.004 0.343 CAM AWR 21 AWR CAL CAL C 0 1 N N N 44.703 50.685 27.288 -1.955 3.098 -0.112 CAL AWR 22 AWR CAK CAK C 0 1 N N N 44.567 49.236 27.689 -2.276 4.019 1.066 CAK AWR 23 AWR NAB NAB N 0 1 N N N 45.888 48.603 27.933 -3.205 5.069 0.629 NAB AWR 24 AWR HAF HAF H 0 1 N N N 36.394 53.337 26.444 -0.980 -4.873 1.081 HAF AWR 25 AWR HAH HAH H 0 1 N N N 37.990 54.812 25.309 1.334 -4.036 1.077 HAH AWR 26 AWR HAI HAI H 0 1 N N N 40.287 55.960 24.214 3.655 -2.437 0.832 HAI AWR 27 AWR HAG HAG H 0 1 N N N 42.591 56.464 23.469 5.284 -0.642 0.441 HAG AWR 28 AWR HAJ HAJ H 0 1 N N N 44.053 52.919 25.419 2.145 1.982 -0.792 HAJ AWR 29 AWR HAA1 HAA1 H 0 0 N N N 46.757 55.114 24.255 6.401 0.627 -0.781 HAA1 AWR 30 AWR HAA2 HAA2 H 0 0 N N N 45.764 55.228 25.748 6.703 2.330 -0.357 HAA2 AWR 31 AWR HAA3 HAA3 H 0 0 N N N 45.898 53.664 24.876 6.199 1.176 0.900 HAA3 AWR 32 AWR HAN1 HAN1 H 0 0 N N N 41.642 50.480 27.440 -0.125 1.644 -1.598 HAN1 AWR 33 AWR HAN2 HAN2 H 0 0 N N N 42.641 50.555 25.949 -1.595 0.699 -1.259 HAN2 AWR 34 AWR HAM1 HAM1 H 0 0 N N N 43.711 52.589 27.452 -1.445 1.424 1.144 HAM1 AWR 35 AWR HAM2 HAM2 H 0 0 N N N 43.250 51.393 28.710 -0.067 2.462 0.707 HAM2 AWR 36 AWR HAL1 HAL1 H 0 0 N N N 44.854 50.733 26.200 -1.497 3.679 -0.913 HAL1 AWR 37 AWR HAL2 HAL2 H 0 0 N N N 45.581 51.107 27.799 -2.875 2.640 -0.476 HAL2 AWR 38 AWR HAK1 HAK1 H 0 0 N N N 43.969 49.176 28.610 -2.734 3.438 1.867 HAK1 AWR 39 AWR HAK2 HAK2 H 0 0 N N N 44.055 48.690 26.883 -1.356 4.477 1.430 HAK2 AWR 40 AWR HAB1 HAB1 H 0 0 N N N 45.757 47.647 28.195 -4.040 4.669 0.228 HAB1 AWR 41 AWR HAB2 HAB2 H 0 0 N N N 46.438 48.647 27.099 -3.433 5.691 1.390 HAB2 AWR 42 # 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 AWR FAC CAX SING N N 1 AWR CAX FAD SING N N 2 AWR CAX FAE SING N N 3 AWR CAX CAR SING N N 4 AWR CAR CAV SING Y N 5 AWR CAR NAO DOUB Y N 6 AWR CAV CAT DOUB Y N 7 AWR CAV NAW SING Y N 8 AWR NAO CAF SING Y N 9 AWR CAF CAH DOUB Y N 10 AWR CAH CAT SING Y N 11 AWR CAT CAS SING Y N 12 AWR CAS CAI SING Y N 13 AWR CAS CAU DOUB Y N 14 AWR CAI CAG DOUB Y N 15 AWR CAG CAQ SING Y N 16 AWR CAQ OAP SING N N 17 AWR CAQ CAJ DOUB Y N 18 AWR OAP CAA SING N N 19 AWR CAJ CAU SING Y N 20 AWR CAU NAW SING Y N 21 AWR NAW CAN SING N N 22 AWR CAN CAM SING N N 23 AWR CAM CAL SING N N 24 AWR CAL CAK SING N N 25 AWR CAK NAB SING N N 26 AWR CAF HAF SING N N 27 AWR CAH HAH SING N N 28 AWR CAI HAI SING N N 29 AWR CAG HAG SING N N 30 AWR CAJ HAJ SING N N 31 AWR CAA HAA1 SING N N 32 AWR CAA HAA2 SING N N 33 AWR CAA HAA3 SING N N 34 AWR CAN HAN1 SING N N 35 AWR CAN HAN2 SING N N 36 AWR CAM HAM1 SING N N 37 AWR CAM HAM2 SING N N 38 AWR CAL HAL1 SING N N 39 AWR CAL HAL2 SING N N 40 AWR CAK HAK1 SING N N 41 AWR CAK HAK2 SING N N 42 AWR NAB HAB1 SING N N 43 AWR NAB HAB2 SING N N 44 # 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 AWR SMILES ACDLabs 12.01 "FC(F)(F)c3nccc2c1c(cc(OC)cc1)n(c23)CCCCN" AWR InChI InChI 1.03 "InChI=1S/C17H18F3N3O/c1-24-11-4-5-12-13-6-8-22-16(17(18,19)20)15(13)23(14(12)10-11)9-3-2-7-21/h4-6,8,10H,2-3,7,9,21H2,1H3" AWR InChIKey InChI 1.03 JVBWXORXTBDUMH-UHFFFAOYSA-N AWR SMILES_CANONICAL CACTVS 3.385 "COc1ccc2c(c1)n(CCCCN)c3c2ccnc3C(F)(F)F" AWR SMILES CACTVS 3.385 "COc1ccc2c(c1)n(CCCCN)c3c2ccnc3C(F)(F)F" AWR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1ccc2c3ccnc(c3n(c2c1)CCCCN)C(F)(F)F" AWR SMILES "OpenEye OEToolkits" 1.7.6 "COc1ccc2c3ccnc(c3n(c2c1)CCCCN)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 AWR "SYSTEMATIC NAME" ACDLabs 12.01 "4-[7-methoxy-1-(trifluoromethyl)-9H-beta-carbolin-9-yl]butan-1-amine" AWR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]butan-1-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 AWR "Create component" 2015-02-15 EBI AWR "Initial release" 2015-02-25 RCSB #