data_7Z3 # _chem_comp.id 7Z3 _chem_comp.name "1-(3-PYRROLIDIN-1-YLPHENYL)METHANAMINE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H16 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms CC38513 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-12-08 _chem_comp.pdbx_modified_date 2020-06-17 _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 176.258 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7Z3 _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 4ABH _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 7Z3 C1 C1 C 0 1 N N N 1.813 -15.979 18.283 -3.168 1.076 -0.401 C1 7Z3 1 7Z3 N1 N1 N 0 1 N N N 3.119 -15.771 19.001 -3.399 1.719 0.900 N1 7Z3 2 7Z3 C2 C2 C 0 1 Y N N 1.675 -15.131 17.063 -2.065 0.059 -0.270 C2 7Z3 3 7Z3 N2 N2 N 0 1 N N N 2.416 -11.637 15.879 1.593 -0.130 -0.576 N2 7Z3 4 7Z3 C3 C3 C 0 1 Y N N 1.311 -15.770 15.865 -2.366 -1.249 0.063 C3 7Z3 5 7Z3 C4 C4 C 0 1 Y N N 1.218 -15.015 14.715 -1.357 -2.186 0.183 C4 7Z3 6 7Z3 C5 C5 C 0 1 Y N N 1.590 -13.652 14.680 -0.042 -1.818 -0.028 C5 7Z3 7 7Z3 C6 C6 C 0 1 Y N N 2.005 -13.064 15.846 0.264 -0.505 -0.362 C6 7Z3 8 7Z3 C7 C7 C 0 1 N N N 2.686 -11.022 14.559 2.503 -0.859 0.333 C7 7Z3 9 7Z3 C8 C8 C 0 1 N N N 3.463 -9.800 14.971 3.654 0.101 0.686 C8 7Z3 10 7Z3 C9 C9 C 0 1 N N N 4.028 -10.040 16.368 3.322 1.418 -0.052 C9 7Z3 11 7Z3 C10 C10 C 0 1 N N N 3.367 -11.246 16.952 1.793 1.312 -0.278 C10 7Z3 12 7Z3 C11 C11 C 0 1 Y N N 2.047 -13.811 17.036 -0.753 0.432 -0.488 C11 7Z3 13 7Z3 H11C H11C H 0 0 N N N 1.742 -17.035 17.985 -4.082 0.581 -0.728 H11C 7Z3 14 7Z3 H12C H12C H 0 0 N N N 0.991 -15.736 18.973 -2.882 1.831 -1.133 H12C 7Z3 15 7Z3 H11N H11N H 0 0 N N N 3.155 -16.363 19.806 -4.135 2.406 0.839 H11N 7Z3 16 7Z3 H12N H12N H 0 0 N N N 3.876 -15.997 18.388 -3.603 1.033 1.611 H12N 7Z3 17 7Z3 H3 H3 H 0 1 N N N 1.108 -16.831 15.846 -3.393 -1.539 0.229 H3 7Z3 18 7Z3 H11 H11 H 0 1 N N N 2.379 -13.336 17.947 -0.518 1.453 -0.752 H11 7Z3 19 7Z3 H71C H71C H 0 0 N N N 3.285 -11.686 13.918 1.970 -1.148 1.239 H71C 7Z3 20 7Z3 H72C H72C H 0 0 N N N 1.754 -10.753 14.039 2.897 -1.744 -0.167 H72C 7Z3 21 7Z3 H101 H101 H 0 0 N N N 2.837 -10.998 17.883 1.486 1.926 -1.125 H101 7Z3 22 7Z3 H102 H102 H 0 0 N N N 4.097 -12.045 17.148 1.249 1.598 0.622 H102 7Z3 23 7Z3 H4 H4 H 0 1 N N N 0.849 -15.480 13.813 -1.596 -3.207 0.443 H4 7Z3 24 7Z3 H5 H5 H 0 1 N N N 1.548 -13.089 13.759 0.746 -2.550 0.067 H5 7Z3 25 7Z3 H81C H81C H 0 0 N N N 4.286 -9.626 14.262 3.691 0.269 1.762 H81C 7Z3 26 7Z3 H82C H82C H 0 0 N N N 2.798 -8.924 14.984 4.604 -0.301 0.332 H82C 7Z3 27 7Z3 H91C H91C H 0 0 N N N 5.113 -10.207 16.305 3.560 2.280 0.572 H91C 7Z3 28 7Z3 H92C H92C H 0 0 N N N 3.828 -9.164 17.003 3.850 1.471 -1.004 H92C 7Z3 29 # # 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 7Z3 C1 N1 SING N N 1 7Z3 C1 C2 SING N N 2 7Z3 C2 C3 SING Y N 3 7Z3 C2 C11 DOUB Y N 4 7Z3 N2 C6 SING N N 5 7Z3 N2 C7 SING N N 6 7Z3 N2 C10 SING N N 7 7Z3 C3 C4 DOUB Y N 8 7Z3 C4 C5 SING Y N 9 7Z3 C5 C6 DOUB Y N 10 7Z3 C6 C11 SING Y N 11 7Z3 C7 C8 SING N N 12 7Z3 C8 C9 SING N N 13 7Z3 C9 C10 SING N N 14 7Z3 C1 H11C SING N N 15 7Z3 C1 H12C SING N N 16 7Z3 N1 H11N SING N N 17 7Z3 N1 H12N SING N N 18 7Z3 C3 H3 SING N N 19 7Z3 C11 H11 SING N N 20 7Z3 C7 H71C SING N N 21 7Z3 C7 H72C SING N N 22 7Z3 C10 H101 SING N N 23 7Z3 C10 H102 SING N N 24 7Z3 C4 H4 SING N N 25 7Z3 C5 H5 SING N N 26 7Z3 C8 H81C SING N N 27 7Z3 C8 H82C SING N N 28 7Z3 C9 H91C SING N N 29 7Z3 C9 H92C SING N N 30 # # 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 7Z3 SMILES ACDLabs 12.01 "c1ccc(cc1CN)N2CCCC2" 7Z3 InChI InChI 1.03 "InChI=1S/C11H16N2/c12-9-10-4-3-5-11(8-10)13-6-1-2-7-13/h3-5,8H,1-2,6-7,9,12H2" 7Z3 InChIKey InChI 1.03 BXTWTBYGOKOWQX-UHFFFAOYSA-N 7Z3 SMILES_CANONICAL CACTVS 3.385 "NCc1cccc(c1)N2CCCC2" 7Z3 SMILES CACTVS 3.385 "NCc1cccc(c1)N2CCCC2" 7Z3 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)N2CCCC2)CN" 7Z3 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)N2CCCC2)CN" # # 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 7Z3 "SYSTEMATIC NAME" ACDLabs 12.01 "1-[3-(pyrrolidin-1-yl)phenyl]methanamine" 7Z3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(3-pyrrolidin-1-ylphenyl)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 7Z3 "Create component" 2011-12-08 EBI 7Z3 "Modify descriptor" 2014-09-05 RCSB 7Z3 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 7Z3 _pdbx_chem_comp_synonyms.name CC38513 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##