data_OUR # _chem_comp.id OUR _chem_comp.name "[azanyl-[[(4~{S})-4-azanyl-5-(carboxyamino)pentyl]amino]methylidene]azanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H18 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2017-02-10 _chem_comp.pdbx_modified_date 2023-11-03 _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 204.250 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OUR _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 5N14 _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 OUR N N N 0 1 N N N Y Y N 3.540 -2.482 -7.212 1.208 1.498 -0.811 N OUR 1 OUR CA CA C 0 1 N N S Y N N 4.776 -1.688 -7.120 1.138 0.423 0.187 CA OUR 2 OUR C C C 0 1 N N N Y N Y 3.282 1.119 -5.200 4.799 -0.226 0.087 C OUR 3 OUR O O O 0 1 N N N Y N Y 4.201 1.141 -4.391 4.892 -1.427 -0.077 O OUR 4 OUR CB CB C 0 1 N N N N N N 5.710 -1.953 -8.329 -0.121 -0.413 -0.049 CB OUR 5 OUR CG CG C 0 1 N N N N N N 6.335 -3.376 -8.395 -1.360 0.450 0.199 CG OUR 6 OUR CD CD C 0 1 N N N N N N 5.364 -4.548 -8.691 -2.619 -0.386 -0.038 CD OUR 7 OUR NE NE N 0 1 N N N N N N 4.526 -4.301 -9.869 -3.806 0.441 0.199 NE OUR 8 OUR CZ CZ C 0 1 N N N N N N 4.916 -4.249 -11.150 -5.055 -0.096 0.048 CZ OUR 9 OUR NH1 NH1 N 0 1 N N N N N N 5.865 -5.064 -11.611 -5.192 -1.370 -0.316 NH1 OUR 10 OUR NH2 NH2 N 1 1 N N N N N N 4.342 -3.364 -11.969 -6.133 0.655 0.264 NH2 OUR 11 OUR CM CM C 0 1 N N N Y N N 4.467 -0.170 -7.040 2.374 -0.470 0.062 CM OUR 12 OUR N2 N2 N 0 1 N N N Y N N 3.297 0.140 -6.207 3.583 0.350 0.170 N2 OUR 13 OUR OXT O1 O 0 1 N Y N Y N Y 1.983 1.400 -4.811 5.909 0.528 0.186 O1 OUR 14 OUR H H H 0 1 N N N Y Y N 2.960 -2.290 -6.420 1.241 1.121 -1.747 H OUR 15 OUR H2 H2 H 0 1 N Y N Y Y N 3.051 -2.241 -8.050 0.435 2.139 -0.707 H2 OUR 16 OUR HA HA H 0 1 N N N Y N N 5.316 -1.973 -6.205 1.104 0.857 1.187 HA OUR 17 OUR HB3 HB3 H 0 1 N N N N N N 6.532 -1.224 -8.288 -0.130 -0.774 -1.078 HB3 OUR 18 OUR HB2 HB2 H 0 1 N N N N N N 5.127 -1.796 -9.248 -0.127 -1.262 0.634 HB2 OUR 19 OUR HG3 HG3 H 0 1 N N N N N N 6.813 -3.576 -7.425 -1.351 0.811 1.227 HG3 OUR 20 OUR HG2 HG2 H 0 1 N N N N N N 7.100 -3.368 -9.186 -1.354 1.299 -0.485 HG2 OUR 21 OUR HD3 HD3 H 0 1 N N N N N N 4.711 -4.694 -7.818 -2.628 -0.747 -1.067 HD3 OUR 22 OUR HD2 HD2 H 0 1 N N N N N N 5.954 -5.460 -8.863 -2.626 -1.235 0.645 HD2 OUR 23 OUR HE HE H 0 1 N N N N N N 3.552 -4.155 -9.697 -3.705 1.368 0.464 HE OUR 24 OUR HH12 HH12 H 0 0 N N N N N N 6.296 -5.726 -10.998 -4.407 -1.917 -0.473 HH12 OUR 25 OUR HH11 HH11 H 0 0 N N N N N N 6.145 -5.013 -12.570 -6.078 -1.751 -0.423 HH11 OUR 26 OUR HH22 HH22 H 0 0 N N N N N N 3.631 -2.751 -11.624 -6.033 1.583 0.528 HH22 OUR 27 OUR HM2 HM2 H 0 1 N N N Y N N 5.343 0.343 -6.617 2.368 -1.214 0.859 HM2 OUR 28 OUR HM3 HM3 H 0 1 N N N Y N N 4.280 0.203 -8.058 2.362 -0.974 -0.905 HM3 OUR 29 OUR HN2 HN2 H 0 1 N N N Y N N 2.458 -0.379 -6.367 3.509 1.308 0.301 HN2 OUR 30 OUR HXT H3 H 0 1 N Y N Y N Y 1.965 1.592 -3.881 6.758 0.070 0.121 H3 OUR 31 OUR HH21 HH21 H 0 0 N N N N N N 4.623 -3.314 -12.927 -7.019 0.275 0.156 HH21 OUR 32 # 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 OUR NH2 CZ DOUB N N 1 OUR NH1 CZ SING N N 2 OUR CZ NE SING N N 3 OUR NE CD SING N N 4 OUR CD CG SING N N 5 OUR CG CB SING N N 6 OUR CB CA SING N N 7 OUR N CA SING N N 8 OUR CA CM SING N N 9 OUR CM N2 SING N N 10 OUR N2 C SING N N 11 OUR C O DOUB N N 12 OUR C OXT SING N N 13 OUR N H SING N N 14 OUR N H2 SING N N 15 OUR CA HA SING N N 16 OUR CB HB3 SING N N 17 OUR CB HB2 SING N N 18 OUR CG HG3 SING N N 19 OUR CG HG2 SING N N 20 OUR CD HD3 SING N N 21 OUR CD HD2 SING N N 22 OUR NE HE SING N N 23 OUR NH1 HH12 SING N N 24 OUR NH1 HH11 SING N N 25 OUR NH2 HH22 SING N N 26 OUR CM HM2 SING N N 27 OUR CM HM3 SING N N 28 OUR N2 HN2 SING N N 29 OUR OXT HXT SING N N 30 OUR NH2 HH21 SING N N 31 # 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 OUR InChI InChI 1.03 "InChI=1S/C7H17N5O2/c8-5(4-12-7(13)14)2-1-3-11-6(9)10/h5,12H,1-4,8H2,(H,13,14)(H4,9,10,11)/p+1/t5-/m0/s1" OUR InChIKey InChI 1.03 BPSMJLMFAYHPDH-YFKPBYRVSA-O OUR SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCCNC(N)=[NH2+])CNC(O)=O" OUR SMILES CACTVS 3.385 "N[CH](CCCNC(N)=[NH2+])CNC(O)=O" OUR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C(C[C@@H](CNC(=O)O)N)CNC(=[NH2+])N" OUR SMILES "OpenEye OEToolkits" 2.0.6 "C(CC(CNC(=O)O)N)CNC(=[NH2+])N" # _pdbx_chem_comp_identifier.comp_id OUR _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "[azanyl-[[(4~{S})-4-azanyl-5-(carboxyamino)pentyl]amino]methylidene]azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OUR "Create component" 2017-02-10 EBI OUR "Other modification" 2017-03-27 EBI OUR "Initial release" 2017-04-12 RCSB OUR "Other modification" 2019-09-04 EBI OUR "Modify backbone" 2023-11-03 PDBE #