data_BQ5 # _chem_comp.id BQ5 _chem_comp.name "(1-phenyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H15 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-12 _chem_comp.pdbx_modified_date 2019-02-01 _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 213.278 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BQ5 _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 6EPM _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 BQ5 N1 N1 N 0 1 Y N N 183.764 120.842 278.956 -0.208 -0.233 -0.107 N1 BQ5 1 BQ5 C4 C1 C 0 1 Y N N 182.842 120.953 280.923 1.864 0.444 -0.265 C4 BQ5 2 BQ5 C5 C2 C 0 1 Y N N 184.037 121.653 280.885 1.860 -0.958 -0.227 C5 BQ5 3 BQ5 C6 C3 C 0 1 Y N N 183.986 120.545 277.654 -1.607 -0.237 -0.018 C6 BQ5 4 BQ5 C7 C4 C 0 1 N N N 181.655 120.529 281.803 2.800 1.630 -0.359 C7 BQ5 5 BQ5 C8 C5 C 0 1 N N N 181.387 119.630 279.596 0.522 2.376 -0.225 C8 BQ5 6 BQ5 C13 C6 C 0 1 Y N N 185.246 120.100 277.224 -2.340 -1.240 -0.638 C13 BQ5 7 BQ5 C15 C7 C 0 1 Y N N 183.196 120.386 275.351 -3.641 0.751 0.781 C15 BQ5 8 BQ5 C12 C8 C 0 1 Y N N 182.964 120.682 276.697 -2.262 0.758 0.695 C12 BQ5 9 BQ5 C16 C9 C 0 1 Y N N 184.455 119.941 274.939 -4.368 -0.246 0.157 C16 BQ5 10 BQ5 C14 C10 C 0 1 Y N N 185.479 119.799 275.878 -3.719 -1.242 -0.549 C14 BQ5 11 BQ5 N2 N2 N 0 1 Y N N 184.527 121.534 279.650 0.619 -1.362 -0.133 N2 BQ5 12 BQ5 C3 C11 C 0 1 Y N N 182.696 120.436 279.651 0.582 0.865 -0.189 C3 BQ5 13 BQ5 C11 C12 C 0 1 N N N 181.040 119.342 281.061 1.959 2.841 0.102 C11 BQ5 14 BQ5 C9 C13 C 0 1 N N N 184.668 122.419 282.055 3.076 -1.846 -0.286 C9 BQ5 15 BQ5 N10 N3 N 0 1 N N N 184.869 123.814 281.683 3.564 -2.098 1.077 N10 BQ5 16 BQ5 H1 H1 H 0 1 N N N 182.000 120.227 282.803 3.656 1.490 0.301 H1 BQ5 17 BQ5 H2 H2 H 0 1 N N N 180.928 121.349 281.898 3.134 1.768 -1.387 H2 BQ5 18 BQ5 H3 H3 H 0 1 N N N 180.590 120.218 279.118 0.229 2.721 -1.216 H3 BQ5 19 BQ5 H4 H4 H 0 1 N N N 181.533 118.692 279.041 -0.175 2.746 0.527 H4 BQ5 20 BQ5 H5 H5 H 0 1 N N N 186.046 119.989 277.941 -1.833 -2.018 -1.190 H5 BQ5 21 BQ5 H6 H6 H 0 1 N N N 182.402 120.501 274.629 -4.150 1.524 1.335 H6 BQ5 22 BQ5 H7 H7 H 0 1 N N N 181.986 121.021 277.007 -1.694 1.536 1.182 H7 BQ5 23 BQ5 H8 H8 H 0 1 N N N 184.635 119.708 273.900 -5.446 -0.250 0.226 H8 BQ5 24 BQ5 H9 H9 H 0 1 N N N 186.454 119.456 275.564 -4.290 -2.019 -1.035 H9 BQ5 25 BQ5 H10 H10 H 0 1 N N N 179.951 119.305 281.209 2.078 3.013 1.172 H10 BQ5 26 BQ5 H11 H11 H 0 1 N N N 181.487 118.394 281.394 2.218 3.734 -0.466 H11 BQ5 27 BQ5 H12 H12 H 0 1 N N N 184.000 122.367 282.928 2.812 -2.792 -0.758 H12 BQ5 28 BQ5 H13 H13 H 0 1 N N N 185.638 121.965 282.307 3.856 -1.355 -0.867 H13 BQ5 29 BQ5 H14 H14 H 0 1 N N N 185.280 124.308 282.449 2.837 -2.494 1.654 H14 BQ5 30 BQ5 H15 H15 H 0 1 N N N 185.477 123.863 280.890 4.379 -2.692 1.064 H15 BQ5 31 # 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 BQ5 C16 C15 DOUB Y N 1 BQ5 C16 C14 SING Y N 2 BQ5 C15 C12 SING Y N 3 BQ5 C14 C13 DOUB Y N 4 BQ5 C12 C6 DOUB Y N 5 BQ5 C13 C6 SING Y N 6 BQ5 C6 N1 SING N N 7 BQ5 N1 N2 SING Y N 8 BQ5 N1 C3 SING Y N 9 BQ5 C8 C3 SING N N 10 BQ5 C8 C11 SING N N 11 BQ5 N2 C5 DOUB Y N 12 BQ5 C3 C4 DOUB Y N 13 BQ5 C5 C4 SING Y N 14 BQ5 C5 C9 SING N N 15 BQ5 C4 C7 SING N N 16 BQ5 C11 C7 SING N N 17 BQ5 N10 C9 SING N N 18 BQ5 C7 H1 SING N N 19 BQ5 C7 H2 SING N N 20 BQ5 C8 H3 SING N N 21 BQ5 C8 H4 SING N N 22 BQ5 C13 H5 SING N N 23 BQ5 C15 H6 SING N N 24 BQ5 C12 H7 SING N N 25 BQ5 C16 H8 SING N N 26 BQ5 C14 H9 SING N N 27 BQ5 C11 H10 SING N N 28 BQ5 C11 H11 SING N N 29 BQ5 C9 H12 SING N N 30 BQ5 C9 H13 SING N N 31 BQ5 N10 H14 SING N N 32 BQ5 N10 H15 SING N N 33 # 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 BQ5 InChI InChI 1.03 "InChI=1S/C13H15N3/c14-9-12-11-7-4-8-13(11)16(15-12)10-5-2-1-3-6-10/h1-3,5-6H,4,7-9,14H2" BQ5 InChIKey InChI 1.03 AITOIMRCVCWDAG-UHFFFAOYSA-N BQ5 SMILES_CANONICAL CACTVS 3.385 "NCc1nn(c2ccccc2)c3CCCc13" BQ5 SMILES CACTVS 3.385 "NCc1nn(c2ccccc2)c3CCCc13" BQ5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)n2c3c(c(n2)CN)CCC3" BQ5 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)n2c3c(c(n2)CN)CCC3" # 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 BQ5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1-phenyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)methanamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BQ5 "Create component" 2017-10-12 EBI BQ5 "Initial release" 2019-02-06 RCSB #