data_KJM # _chem_comp.id KJM _chem_comp.name "1-(3-chlorophenyl)cyclobutane-1-carboximidamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H13 Cl N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-16 _chem_comp.pdbx_modified_date 2019-04-12 _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 208.687 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KJM _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 6NCN _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 KJM N1 N1 N 0 1 N N N -8.322 -12.066 -13.519 2.086 -0.821 -2.062 N1 KJM 1 KJM C4 C1 C 0 1 N N N -6.847 -14.679 -15.890 1.836 -0.252 1.709 C4 KJM 2 KJM C5 C2 C 0 1 N N N -8.121 -13.316 -13.931 2.129 -1.010 -0.706 C5 KJM 3 KJM C6 C3 C 0 1 Y N N -4.776 -12.611 -13.787 -0.869 -0.384 0.293 C6 KJM 4 KJM C7 C4 C 0 1 Y N N -5.441 -14.833 -13.185 -0.091 1.616 -0.767 C7 KJM 5 KJM C8 C5 C 0 1 N N N -6.416 -13.645 -16.942 2.152 1.243 1.880 C8 KJM 6 KJM C10 C6 C 0 1 Y N N -4.327 -14.951 -12.369 -1.395 1.972 -1.054 C10 KJM 7 KJM C1 C7 C 0 1 N N N -6.889 -13.551 -14.821 1.594 0.051 0.221 C1 KJM 8 KJM C11 C8 C 0 1 Y N N -3.422 -13.906 -12.268 -2.438 1.153 -0.664 C11 KJM 9 KJM C2 C9 C 0 1 Y N N -5.677 -13.665 -13.899 0.172 0.438 -0.093 C2 KJM 10 KJM C3 C10 C 0 1 N N N -6.811 -12.518 -15.982 2.538 1.252 0.392 C3 KJM 11 KJM C9 C11 C 0 1 Y N N -3.657 -12.753 -12.989 -2.175 -0.029 0.006 C9 KJM 12 KJM N2 N2 N 0 1 N N N -8.922 -14.239 -13.596 2.630 -2.100 -0.221 N2 KJM 13 KJM CL1 CL1 CL 0 0 N N N -2.485 -11.462 -12.950 -3.483 -1.065 0.484 CL1 KJM 14 KJM H1 H1 H 0 1 N N N -9.109 -11.850 -12.941 2.495 -1.469 -2.656 H1 KJM 15 KJM H2 H2 H 0 1 N N N -7.686 -11.343 -13.787 1.643 -0.040 -2.429 H2 KJM 16 KJM H3 H3 H 0 1 N N N -7.822 -15.147 -16.090 2.692 -0.902 1.888 H3 KJM 17 KJM H4 H4 H 0 1 N N N -6.099 -15.461 -15.692 0.941 -0.575 2.240 H4 KJM 18 KJM H5 H5 H 0 1 N N N -4.950 -11.688 -14.320 -0.664 -1.307 0.816 H5 KJM 19 KJM H6 H6 H 0 1 N N N -6.133 -15.658 -13.267 0.723 2.256 -1.073 H6 KJM 20 KJM H7 H7 H 0 1 N N N -7.006 -13.674 -17.870 1.276 1.851 2.108 H7 KJM 21 KJM H8 H8 H 0 1 N N N -5.344 -13.672 -17.188 2.989 1.439 2.550 H8 KJM 22 KJM H9 H9 H 0 1 N N N -4.163 -15.860 -11.810 -1.600 2.891 -1.584 H9 KJM 23 KJM H10 H10 H 0 1 N N N -2.550 -13.992 -11.637 -3.457 1.432 -0.888 H10 KJM 24 KJM H11 H11 H 0 1 N N N -6.037 -11.747 -15.849 2.209 2.145 -0.139 H11 KJM 25 KJM H12 H12 H 0 1 N N N -7.770 -12.037 -16.222 3.586 1.013 0.212 H12 KJM 26 KJM H13 H13 H 0 1 N N N -9.666 -13.899 -13.020 2.974 -2.783 -0.818 H13 KJM 27 # # 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 KJM C8 C3 SING N N 1 KJM C8 C4 SING N N 2 KJM C3 C1 SING N N 3 KJM C4 C1 SING N N 4 KJM C1 C5 SING N N 5 KJM C1 C2 SING N N 6 KJM C5 N2 DOUB N N 7 KJM C5 N1 SING N N 8 KJM C2 C6 DOUB Y N 9 KJM C2 C7 SING Y N 10 KJM C6 C9 SING Y N 11 KJM C7 C10 DOUB Y N 12 KJM C9 CL1 SING N N 13 KJM C9 C11 DOUB Y N 14 KJM C10 C11 SING Y N 15 KJM N1 H1 SING N N 16 KJM N1 H2 SING N N 17 KJM C4 H3 SING N N 18 KJM C4 H4 SING N N 19 KJM C6 H5 SING N N 20 KJM C7 H6 SING N N 21 KJM C8 H7 SING N N 22 KJM C8 H8 SING N N 23 KJM C10 H9 SING N N 24 KJM C11 H10 SING N N 25 KJM C3 H11 SING N N 26 KJM C3 H12 SING N N 27 KJM N2 H13 SING N N 28 # # 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 KJM SMILES ACDLabs 12.01 "N\C(=N)C1(CCC1)c2cc(ccc2)Cl" KJM InChI InChI 1.03 "InChI=1S/C11H13ClN2/c12-9-4-1-3-8(7-9)11(10(13)14)5-2-6-11/h1,3-4,7H,2,5-6H2,(H3,13,14)" KJM InChIKey InChI 1.03 XNPVOSOTFKAKIZ-UHFFFAOYSA-N KJM SMILES_CANONICAL CACTVS 3.385 "NC(=N)C1(CCC1)c2cccc(Cl)c2" KJM SMILES CACTVS 3.385 "NC(=N)C1(CCC1)c2cccc(Cl)c2" KJM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(\C1(CCC1)c2cccc(c2)Cl)/N" KJM SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)Cl)C2(CCC2)C(=N)N" # # 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 KJM "SYSTEMATIC NAME" ACDLabs 12.01 "1-(3-chlorophenyl)cyclobutane-1-carboximidamide" KJM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(3-chlorophenyl)cyclobutane-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 KJM "Create component" 2018-12-16 RCSB KJM "Initial release" 2019-04-17 RCSB ##