data_613 # _chem_comp.id 613 _chem_comp.name "4-(4-chlorophenyl)piperazine-1-carboximidamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H15 Cl N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-07-20 _chem_comp.pdbx_modified_date 2011-08-19 _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 238.717 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 613 _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 3RM9 _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 613 C1 C1 C 0 1 Y N N 29.766 -5.833 -14.660 -1.707 -1.230 0.533 C1 613 1 613 N1 N1 N 0 1 N N N 29.535 -3.887 -16.159 0.452 -0.158 0.665 N1 613 2 613 CL1 CL1 CL 0 0 N N N 29.708 -9.802 -15.275 -5.335 0.112 -0.458 CL1 613 3 613 C2 C2 C 0 1 Y N N 29.805 -7.221 -14.441 -3.061 -1.164 0.269 C2 613 4 613 N2 N2 N 0 1 N N N 29.989 -1.094 -16.471 3.206 -0.042 0.256 N2 613 5 613 C3 C3 C 0 1 Y N N 29.657 -8.096 -15.518 -3.632 0.032 -0.127 C3 613 6 613 N3 N3 N 0 1 N N N 30.279 0.997 -15.217 4.910 1.327 -0.521 N3 613 7 613 C4 C4 C 0 1 Y N N 29.468 -7.589 -16.801 -2.849 1.166 -0.261 C4 613 8 613 N4 N4 N 0 1 N N N 32.128 0.124 -16.424 5.059 -0.951 -0.933 N4 613 9 613 C5 C5 C 0 1 Y N N 29.427 -6.200 -17.005 -1.495 1.105 0.001 C5 613 10 613 C6 C6 C 0 1 Y N N 29.574 -5.269 -15.948 -0.918 -0.094 0.399 C6 613 11 613 C7 C7 C 0 1 N N N 29.020 -2.967 -15.128 1.089 1.150 0.462 C7 613 12 613 C8 C8 C 0 1 N N N 28.825 -1.540 -15.643 2.546 1.084 0.934 C8 613 13 613 C9 C9 C 0 1 N N N 30.398 -2.022 -17.575 2.554 -1.360 0.299 C9 613 14 613 C10 C10 C 0 1 N N N 29.632 -3.347 -17.531 1.098 -1.197 -0.149 C10 613 15 613 C11 C11 C 0 1 N N N 30.765 0.041 -16.114 4.401 0.133 -0.402 C11 613 16 613 H1 H1 H 0 1 N N N 29.887 -5.170 -13.816 -1.262 -2.163 0.846 H1 613 17 613 H2 H2 H 0 1 N N N 29.949 -7.609 -13.443 -3.674 -2.047 0.372 H2 613 18 613 HN3 HN3 H 0 1 N N N 30.996 1.625 -14.914 5.753 1.451 -0.985 HN3 613 19 613 H4 H4 H 0 1 N N N 29.353 -8.262 -17.637 -3.298 2.098 -0.571 H4 613 20 613 HN4 HN4 H 0 1 N N N 32.692 0.838 -16.010 4.647 -1.829 -0.907 HN4 613 21 613 HN4A HN4A H 0 0 N N N 32.537 -0.531 -17.059 5.935 -0.838 -1.333 HN4A 613 22 613 H5 H5 H 0 1 N N N 29.277 -5.827 -18.008 -0.884 1.990 -0.103 H5 613 23 613 H7 H7 H 0 1 N N N 28.047 -3.346 -14.782 1.062 1.408 -0.597 H7 613 24 613 H7A H7A H 0 1 N N N 29.742 -2.939 -14.298 0.555 1.907 1.035 H7A 613 25 613 H8 H8 H 0 1 N N N 28.722 -0.863 -14.782 2.574 0.928 2.013 H8 613 26 613 H8A H8A H 0 1 N N N 27.916 -1.507 -16.262 3.055 2.013 0.682 H8A 613 27 613 H9 H9 H 0 1 N N N 30.194 -1.532 -18.538 3.070 -2.045 -0.374 H9 613 28 613 H9A H9A H 0 1 N N N 31.472 -2.235 -17.474 2.584 -1.750 1.316 H9A 613 29 613 H10 H10 H 0 1 N N N 30.160 -4.079 -18.160 0.570 -2.142 -0.018 H10 613 30 613 H10A H10A H 0 0 N N N 28.615 -3.177 -17.914 1.070 -0.907 -1.199 H10A 613 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 613 C1 C2 DOUB Y N 1 613 C1 C6 SING Y N 2 613 N1 C6 SING N N 3 613 N1 C7 SING N N 4 613 N1 C10 SING N N 5 613 CL1 C3 SING N N 6 613 C2 C3 SING Y N 7 613 N2 C8 SING N N 8 613 N2 C9 SING N N 9 613 N2 C11 SING N N 10 613 C3 C4 DOUB Y N 11 613 N3 C11 DOUB N N 12 613 C4 C5 SING Y N 13 613 N4 C11 SING N N 14 613 C5 C6 DOUB Y N 15 613 C7 C8 SING N N 16 613 C9 C10 SING N N 17 613 C1 H1 SING N N 18 613 C2 H2 SING N N 19 613 N3 HN3 SING N N 20 613 C4 H4 SING N N 21 613 N4 HN4 SING N N 22 613 N4 HN4A SING N N 23 613 C5 H5 SING N N 24 613 C7 H7 SING N N 25 613 C7 H7A SING N N 26 613 C8 H8 SING N N 27 613 C8 H8A SING N N 28 613 C9 H9 SING N N 29 613 C9 H9A SING N N 30 613 C10 H10 SING N N 31 613 C10 H10A SING N N 32 # 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 613 SMILES ACDLabs 12.01 "Clc2ccc(N1CCN(C(=[N@H])N)CC1)cc2" 613 InChI InChI 1.03 "InChI=1S/C11H15ClN4/c12-9-1-3-10(4-2-9)15-5-7-16(8-6-15)11(13)14/h1-4H,5-8H2,(H3,13,14)" 613 InChIKey InChI 1.03 HYVSDWLVUBTZRD-UHFFFAOYSA-N 613 SMILES_CANONICAL CACTVS 3.370 "NC(=N)N1CCN(CC1)c2ccc(Cl)cc2" 613 SMILES CACTVS 3.370 "NC(=N)N1CCN(CC1)c2ccc(Cl)cc2" 613 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "[H]/N=C(\N)/N1CCN(CC1)c2ccc(cc2)Cl" 613 SMILES "OpenEye OEToolkits" 1.7.2 "c1cc(ccc1N2CCN(CC2)C(=N)N)Cl" # 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 613 "SYSTEMATIC NAME" ACDLabs 12.01 "4-(4-chlorophenyl)piperazine-1-carboximidamide" 613 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "4-(4-chlorophenyl)piperazine-1-carboximidamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 613 "Create component" 2011-07-20 RCSB #