data_GHS # _chem_comp.id GHS _chem_comp.name "6-carbamimidamidohexanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H15 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-03-06 _chem_comp.pdbx_modified_date 2012-05-18 _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 173.213 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GHS _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 3VPK _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 GHS C10 C10 C 0 1 N N N 18.861 -0.166 30.181 4.322 0.069 0.001 C10 GHS 1 GHS O11 O11 O 0 1 N N N 17.697 0.117 30.465 4.287 1.276 0.001 O11 GHS 2 GHS C9 C9 C 0 1 N N N 20.020 0.814 30.220 3.039 -0.722 0.002 C9 GHS 3 GHS C8 C8 C 0 1 N N N 19.607 2.104 29.512 1.848 0.239 0.001 C8 GHS 4 GHS C7 C7 C 0 1 N N N 20.140 2.053 28.115 0.545 -0.564 0.001 C7 GHS 5 GHS C6 C6 C 0 1 N N N 19.047 1.650 27.193 -0.646 0.396 0.000 C6 GHS 6 GHS C5 C5 C 0 1 N N N 19.476 1.909 25.774 -1.948 -0.406 0.000 C5 GHS 7 GHS N4 N4 N 0 1 N N N 19.763 3.331 25.567 -3.089 0.514 -0.000 N4 GHS 8 GHS C3 C3 C 0 1 N N N 19.498 3.968 24.426 -4.371 0.018 -0.000 C3 GHS 9 GHS N2 N2 N 0 1 N N N 18.913 3.313 23.427 -4.573 -1.269 0.000 N2 GHS 10 GHS N1 N1 N 0 1 N N N 19.800 5.250 24.279 -5.441 0.882 -0.001 N1 GHS 11 GHS O12 O12 O 0 1 N Y N 19.171 -1.507 29.786 5.503 -0.569 -0.004 O12 GHS 12 GHS H2 H2 H 0 1 N N N 20.890 0.376 29.710 2.999 -1.350 -0.888 H2 GHS 13 GHS H3 H3 H 0 1 N N N 20.281 1.035 31.266 2.999 -1.349 0.892 H3 GHS 14 GHS H4 H4 H 0 1 N N N 20.028 2.972 30.041 1.887 0.867 0.891 H4 GHS 15 GHS H5 H5 H 0 1 N N N 18.510 2.184 29.491 1.888 0.866 -0.890 H5 GHS 16 GHS H6 H6 H 0 1 N N N 20.958 1.320 28.059 0.506 -1.192 -0.889 H6 GHS 17 GHS H7 H7 H 0 1 N N N 20.517 3.046 27.828 0.505 -1.192 0.891 H7 GHS 18 GHS H8 H8 H 0 1 N N N 18.143 2.235 27.417 -0.606 1.025 0.890 H8 GHS 19 GHS H9 H9 H 0 1 N N N 18.832 0.579 27.323 -0.606 1.024 -0.890 H9 GHS 20 GHS H10 H10 H 0 1 N N N 18.670 1.601 25.092 -1.988 -1.035 -0.889 H10 GHS 21 GHS H11 H11 H 0 1 N N N 20.382 1.323 25.559 -1.988 -1.034 0.891 H11 GHS 22 GHS H12 H12 H 0 1 N N N 20.177 3.848 26.316 -2.939 1.472 -0.001 H12 GHS 23 GHS H13 H13 H 0 1 N N N 18.728 2.359 23.662 -3.818 -1.878 0.001 H13 GHS 24 GHS H14 H14 H 0 1 N N N 20.232 5.751 25.029 -5.292 1.840 -0.002 H14 GHS 25 GHS H15 H15 H 0 1 N N N 19.596 5.716 23.418 -6.346 0.532 -0.001 H15 GHS 26 GHS H1 H1 H 0 1 N N N 18.379 -2.032 29.798 6.298 -0.019 -0.004 H1 GHS 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 GHS N2 C3 DOUB N N 1 GHS N1 C3 SING N N 2 GHS C3 N4 SING N N 3 GHS N4 C5 SING N N 4 GHS C5 C6 SING N N 5 GHS C6 C7 SING N N 6 GHS C7 C8 SING N N 7 GHS C8 C9 SING N N 8 GHS O12 C10 SING N N 9 GHS C10 C9 SING N N 10 GHS C10 O11 DOUB N N 11 GHS C9 H2 SING N N 12 GHS C9 H3 SING N N 13 GHS C8 H4 SING N N 14 GHS C8 H5 SING N N 15 GHS C7 H6 SING N N 16 GHS C7 H7 SING N N 17 GHS C6 H8 SING N N 18 GHS C6 H9 SING N N 19 GHS C5 H10 SING N N 20 GHS C5 H11 SING N N 21 GHS N4 H12 SING N N 22 GHS N2 H13 SING N N 23 GHS N1 H14 SING N N 24 GHS N1 H15 SING N N 25 GHS O12 H1 SING N N 26 # 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 GHS SMILES ACDLabs 12.01 "O=C(O)CCCCCNC(=[N@H])N" GHS InChI InChI 1.03 "InChI=1S/C7H15N3O2/c8-7(9)10-5-3-1-2-4-6(11)12/h1-5H2,(H,11,12)(H4,8,9,10)" GHS InChIKey InChI 1.03 NSDYIDKTTPXCRH-UHFFFAOYSA-N GHS SMILES_CANONICAL CACTVS 3.370 "NC(=N)NCCCCCC(O)=O" GHS SMILES CACTVS 3.370 "NC(=N)NCCCCCC(O)=O" GHS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(\N)/NCCCCCC(=O)O" GHS SMILES "OpenEye OEToolkits" 1.7.6 "C(CCC(=O)O)CCNC(=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 GHS "SYSTEMATIC NAME" ACDLabs 12.01 "6-carbamimidamidohexanoic acid" GHS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-carbamimidamidohexanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GHS "Create component" 2012-03-06 PDBJ #