data_J2N # _chem_comp.id J2N _chem_comp.name "(3~{S})-~{N}-(4-carbamimidoylphenyl)-2-oxidanylidene-piperidine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H16 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-16 _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 260.292 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J2N _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 6QH9 _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 J2N C10 C1 C 0 1 Y N N -22.701 1.190 -23.717 -1.913 1.355 0.847 C10 J2N 1 J2N C15 C2 C 0 1 N N N -24.050 -0.510 -20.786 1.297 -0.208 0.623 C15 J2N 2 J2N C17 C3 C 0 1 N N S -23.658 -1.935 -20.389 2.771 0.094 0.715 C17 J2N 3 J2N C22 C4 C 0 1 N N N -23.212 -3.650 -18.608 5.043 -0.911 0.658 C22 J2N 4 J2N N01 N1 N 0 1 N N N -23.956 5.767 -24.593 -6.024 0.498 0.224 N01 J2N 5 J2N C04 C5 C 0 1 N N N -23.222 4.705 -24.959 -5.062 -0.337 -0.301 C04 J2N 6 J2N N05 N2 N 0 1 N N N -22.556 4.761 -26.070 -5.416 -1.391 -0.982 N05 J2N 7 J2N C07 C6 C 0 1 Y N N -23.258 3.509 -24.097 -3.629 -0.038 -0.093 C07 J2N 8 J2N C08 C7 C 0 1 Y N N -22.673 2.317 -24.519 -3.249 1.081 0.650 C08 J2N 9 J2N C12 C8 C 0 1 Y N N -23.324 1.225 -22.472 -0.944 0.517 0.307 C12 J2N 10 J2N N13 N3 N 0 1 N N N -23.269 -0.006 -21.770 0.409 0.799 0.504 N13 J2N 11 J2N O16 O1 O 0 1 N N N -24.947 0.112 -20.209 0.911 -1.357 0.655 O16 J2N 12 J2N C19 C9 C 0 1 N N N -23.906 -2.325 -18.920 3.552 -1.216 0.842 C19 J2N 13 J2N C25 C10 C 0 1 N N N -23.679 -4.744 -19.563 5.279 -0.478 -0.790 C25 J2N 14 J2N N28 N4 N 0 1 N N N -24.162 -4.253 -20.872 4.344 0.575 -1.166 N28 J2N 15 J2N C30 C11 C 0 1 N N N -24.223 -2.989 -21.328 3.207 0.832 -0.518 C30 J2N 16 J2N O31 O2 O 0 1 N N N -24.638 -2.735 -22.457 2.487 1.708 -0.948 O31 J2N 17 J2N C32 C12 C 0 1 Y N N -23.906 2.418 -22.036 -1.319 -0.602 -0.428 C32 J2N 18 J2N C34 C13 C 0 1 Y N N -23.879 3.543 -22.847 -2.653 -0.883 -0.624 C34 J2N 19 J2N H1 H1 H 0 1 N N N -22.237 0.277 -24.059 -1.619 2.223 1.418 H1 J2N 20 J2N H2 H2 H 0 1 N N N -22.567 -1.983 -20.520 2.959 0.714 1.592 H2 J2N 21 J2N H3 H3 H 0 1 N N N -23.449 -3.947 -17.576 5.339 -0.108 1.333 H3 J2N 22 J2N H4 H4 H 0 1 N N N -22.125 -3.521 -18.712 5.629 -1.805 0.874 H4 J2N 23 J2N H5 H5 H 0 1 N N N -24.505 5.731 -23.758 -5.761 1.283 0.731 H5 J2N 24 J2N H6 H6 H 0 1 N N N -23.954 6.594 -25.155 -6.964 0.302 0.087 H6 J2N 25 J2N H7 H7 H 0 1 N N N -22.078 3.904 -26.264 -4.739 -1.979 -1.352 H7 J2N 26 J2N H8 H8 H 0 1 N N N -22.191 2.272 -25.485 -4.002 1.732 1.070 H8 J2N 27 J2N H9 H9 H 0 1 N N N -22.522 -0.608 -22.052 0.710 1.720 0.556 H9 J2N 28 J2N H10 H10 H 0 1 N N N -23.505 -1.540 -18.262 3.385 -1.649 1.828 H10 J2N 29 J2N H11 H11 H 0 1 N N N -24.987 -2.431 -18.749 3.222 -1.915 0.073 H11 J2N 30 J2N H12 H12 H 0 1 N N N -24.499 -5.295 -19.079 6.299 -0.108 -0.893 H12 J2N 31 J2N H13 H13 H 0 1 N N N -22.835 -5.426 -19.743 5.138 -1.334 -1.450 H13 J2N 32 J2N H14 H14 H 0 1 N N N -24.487 -4.956 -21.504 4.563 1.123 -1.936 H14 J2N 33 J2N H15 H15 H 0 1 N N N -24.378 2.464 -21.066 -0.564 -1.251 -0.846 H15 J2N 34 J2N H16 H16 H 0 1 N N N -24.344 4.457 -22.507 -2.944 -1.750 -1.199 H16 J2N 35 # 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 J2N N05 C04 DOUB N N 1 J2N C04 N01 SING N N 2 J2N C04 C07 SING N N 3 J2N C08 C07 DOUB Y N 4 J2N C08 C10 SING Y N 5 J2N C07 C34 SING Y N 6 J2N C10 C12 DOUB Y N 7 J2N C34 C32 DOUB Y N 8 J2N C12 C32 SING Y N 9 J2N C12 N13 SING N N 10 J2N O31 C30 DOUB N N 11 J2N N13 C15 SING N N 12 J2N C30 N28 SING N N 13 J2N C30 C17 SING N N 14 J2N N28 C25 SING N N 15 J2N C15 C17 SING N N 16 J2N C15 O16 DOUB N N 17 J2N C17 C19 SING N N 18 J2N C25 C22 SING N N 19 J2N C19 C22 SING N N 20 J2N C10 H1 SING N N 21 J2N C17 H2 SING N N 22 J2N C22 H3 SING N N 23 J2N C22 H4 SING N N 24 J2N N01 H5 SING N N 25 J2N N01 H6 SING N N 26 J2N N05 H7 SING N N 27 J2N C08 H8 SING N N 28 J2N N13 H9 SING N N 29 J2N C19 H10 SING N N 30 J2N C19 H11 SING N N 31 J2N C25 H12 SING N N 32 J2N C25 H13 SING N N 33 J2N N28 H14 SING N N 34 J2N C32 H15 SING N N 35 J2N C34 H16 SING N N 36 # 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 J2N InChI InChI 1.03 "InChI=1S/C13H16N4O2/c14-11(15)8-3-5-9(6-4-8)17-13(19)10-2-1-7-16-12(10)18/h3-6,10H,1-2,7H2,(H3,14,15)(H,16,18)(H,17,19)/t10-/m0/s1" J2N InChIKey InChI 1.03 IZWNURHHAQZXMJ-JTQLQIEISA-N J2N SMILES_CANONICAL CACTVS 3.385 "NC(=N)c1ccc(NC(=O)[C@H]2CCCNC2=O)cc1" J2N SMILES CACTVS 3.385 "NC(=N)c1ccc(NC(=O)[CH]2CCCNC2=O)cc1" J2N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(/c1ccc(cc1)NC(=O)[C@H]2CCCNC2=O)\N" J2N SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C(=N)N)NC(=O)C2CCCNC2=O" # 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 J2N "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{S})-~{N}-(4-carbamimidoylphenyl)-2-oxidanylidene-piperidine-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site J2N "Create component" 2019-01-16 EBI J2N "Initial release" 2019-02-06 RCSB #