data_RE7 # _chem_comp.id RE7 _chem_comp.name "(1R)-1-(4-fluorophenyl)-N-[2-(1H-pyrazol-1-yl)ethyl]ethan-1-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H16 F N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-10 _chem_comp.pdbx_modified_date 2020-05-29 _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 233.285 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RE7 _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 5RCF _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 RE7 C4 C1 C 0 1 Y N N 15.211 1.649 48.264 4.225 -0.391 -1.156 C4 RE7 1 RE7 C5 C2 C 0 1 Y N N 14.930 2.860 48.838 4.678 0.538 -0.235 C5 RE7 2 RE7 C6 C3 C 0 1 Y N N 15.733 3.445 49.773 3.852 0.947 0.798 C6 RE7 3 RE7 N1 N1 N 0 1 Y N N 16.153 -1.800 53.332 -3.871 0.520 0.070 N1 RE7 4 RE7 C7 C4 C 0 1 Y N N 16.913 2.812 50.107 2.575 0.429 0.908 C7 RE7 5 RE7 C8 C5 C 0 1 N N N 17.435 -0.498 51.731 -1.568 -0.304 0.072 C8 RE7 6 RE7 N2 N2 N 0 1 Y N N 16.348 -3.120 53.099 -4.278 0.225 -1.238 N2 RE7 7 RE7 C9 C6 C 0 1 N N N 17.259 -0.855 53.194 -2.504 0.829 0.498 C9 RE7 8 RE7 C10 C7 C 0 1 Y N N 14.877 -1.533 53.664 -4.960 0.475 0.864 C10 RE7 9 RE7 C11 C8 C 0 1 Y N N 14.204 -2.718 53.642 -6.024 0.162 0.088 C11 RE7 10 RE7 C12 C9 C 0 1 Y N N 15.154 -3.664 53.282 -5.568 0.011 -1.226 C12 RE7 11 RE7 F F1 F 0 1 N N N 13.825 3.539 48.420 5.926 1.043 -0.343 F RE7 12 RE7 C3 C10 C 0 1 Y N N 16.396 1.028 48.616 2.948 -0.908 -1.044 C3 RE7 13 RE7 C2 C11 C 0 1 Y N N 17.266 1.603 49.541 2.124 -0.498 -0.013 C2 RE7 14 RE7 C1 C12 C 0 1 N N R 18.537 0.979 50.040 0.732 -1.062 0.108 C1 RE7 15 RE7 C C13 C 0 1 N N N 19.885 1.404 49.513 0.719 -2.165 1.169 C RE7 16 RE7 N N3 N 0 1 N N N 18.487 0.527 51.472 -0.197 0.006 0.501 N RE7 17 RE7 H1 H1 H 0 1 N N N 14.530 1.194 47.560 4.867 -0.708 -1.964 H1 RE7 18 RE7 H2 H2 H 0 1 N N N 15.453 4.378 50.239 4.205 1.671 1.517 H2 RE7 19 RE7 H3 H3 H 0 1 N N N 17.574 3.272 50.826 1.931 0.748 1.713 H3 RE7 20 RE7 H4 H4 H 0 1 N N N 16.477 -0.112 51.353 -1.891 -1.236 0.534 H4 RE7 21 RE7 H5 H5 H 0 1 N N N 17.703 -1.413 51.183 -1.594 -0.408 -1.013 H5 RE7 22 RE7 H6 H6 H 0 1 N N N 18.184 -1.314 53.574 -2.180 1.761 0.035 H6 RE7 23 RE7 H7 H7 H 0 1 N N N 17.038 0.056 53.770 -2.478 0.933 1.583 H7 RE7 24 RE7 H8 H8 H 0 1 N N N 14.464 -0.564 53.903 -4.980 0.655 1.929 H8 RE7 25 RE7 H9 H9 H 0 1 N N N 13.159 -2.885 53.858 -7.044 0.049 0.424 H9 RE7 26 RE7 H10 H10 H 0 1 N N N 14.945 -4.717 53.165 -6.177 -0.239 -2.082 H10 RE7 27 RE7 H11 H11 H 0 1 N N N 16.652 0.080 48.166 2.594 -1.632 -1.763 H11 RE7 28 RE7 H12 H12 H 0 1 N N N 18.457 -0.000 49.545 0.423 -1.477 -0.851 H12 RE7 29 RE7 H13 H13 H 0 1 N N N 20.674 0.822 50.012 1.408 -2.958 0.877 H13 RE7 30 RE7 H14 H14 H 0 1 N N N 19.928 1.225 48.428 1.027 -1.750 2.128 H14 RE7 31 RE7 H15 H15 H 0 1 N N N 20.036 2.475 49.714 -0.288 -2.573 1.256 H15 RE7 32 RE7 H16 H16 H 0 1 N N N 19.376 0.137 51.713 -0.159 0.171 1.496 H16 RE7 33 # # 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 RE7 C4 C3 DOUB Y N 1 RE7 C4 C5 SING Y N 2 RE7 F C5 SING N N 3 RE7 C3 C2 SING Y N 4 RE7 C5 C6 DOUB Y N 5 RE7 C C1 SING N N 6 RE7 C2 C1 SING N N 7 RE7 C2 C7 DOUB Y N 8 RE7 C6 C7 SING Y N 9 RE7 C1 N SING N N 10 RE7 N C8 SING N N 11 RE7 C8 C9 SING N N 12 RE7 N2 C12 DOUB Y N 13 RE7 N2 N1 SING Y N 14 RE7 C9 N1 SING N N 15 RE7 C12 C11 SING Y N 16 RE7 N1 C10 SING Y N 17 RE7 C11 C10 DOUB Y N 18 RE7 C4 H1 SING N N 19 RE7 C6 H2 SING N N 20 RE7 C7 H3 SING N N 21 RE7 C8 H4 SING N N 22 RE7 C8 H5 SING N N 23 RE7 C9 H6 SING N N 24 RE7 C9 H7 SING N N 25 RE7 C10 H8 SING N N 26 RE7 C11 H9 SING N N 27 RE7 C12 H10 SING N N 28 RE7 C3 H11 SING N N 29 RE7 C1 H12 SING N N 30 RE7 C H13 SING N N 31 RE7 C H14 SING N N 32 RE7 C H15 SING N N 33 RE7 N H16 SING N N 34 # # 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 RE7 SMILES ACDLabs 12.01 "c1cc(ccc1F)C(NCCn2cccn2)C" RE7 InChI InChI 1.03 "InChI=1S/C13H16FN3/c1-11(12-3-5-13(14)6-4-12)15-8-10-17-9-2-7-16-17/h2-7,9,11,15H,8,10H2,1H3/t11-/m1/s1" RE7 InChIKey InChI 1.03 GDFKNYCJQSHPRK-LLVKDONJSA-N RE7 SMILES_CANONICAL CACTVS 3.385 "C[C@@H](NCCn1cccn1)c2ccc(F)cc2" RE7 SMILES CACTVS 3.385 "C[CH](NCCn1cccn1)c2ccc(F)cc2" RE7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](c1ccc(cc1)F)NCCn2cccn2" RE7 SMILES "OpenEye OEToolkits" 2.0.6 "CC(c1ccc(cc1)F)NCCn2cccn2" # # 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 RE7 "SYSTEMATIC NAME" ACDLabs 12.01 "(1R)-1-(4-fluorophenyl)-N-[2-(1H-pyrazol-1-yl)ethyl]ethan-1-amine" RE7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{R})-1-(4-fluorophenyl)-~{N}-(2-pyrazol-1-ylethyl)ethanamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RE7 "Create component" 2020-02-10 RCSB RE7 "Modify model coordinates code" 2020-03-19 RCSB RE7 "Initial release" 2020-06-03 RCSB ##