data_C1J # _chem_comp.id C1J _chem_comp.name "N~5~-(N-octylcarbamimidoyl)-L-ornithine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H30 N4 O2" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-08 _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 286.414 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C1J _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 6AXP _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.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 C1J N N N 0 1 N N N Y Y N 28.221 35.826 31.255 -6.369 1.868 0.569 N C1J 1 C1J CA CA C 0 1 N N S Y N N 28.160 35.723 29.829 -6.392 0.711 -0.336 CA C1J 2 C1J C C C 0 1 N N N Y N Y 27.434 34.476 29.417 -7.713 -0.004 -0.205 C C1J 3 C1J O O O 0 1 N N N Y N Y 27.806 33.909 28.340 -8.394 0.162 0.780 O C1J 4 C1J CB CB C 0 1 N N N N N N 29.545 35.751 29.189 -5.256 -0.247 0.031 CB C1J 5 C1J CG CG C 0 1 N N N N N N 30.195 37.099 29.457 -3.911 0.438 -0.221 CG C1J 6 C1J CD CD C 0 1 N N N N N N 31.148 37.422 28.351 -2.775 -0.519 0.147 CD C1J 7 C1J NE NE N 0 1 N N N N N N 31.983 38.569 28.718 -1.487 0.136 -0.095 NE C1J 8 C1J CZ CZ C 0 1 N N N N N N 33.122 38.844 27.976 -0.315 -0.535 0.164 CZ C1J 9 C1J NH1 NH1 N 0 1 N N N N N N 33.511 38.072 26.893 -0.350 -1.754 0.625 NH1 C1J 10 C1J NH2 NH2 N 0 1 N N N N N N 33.976 39.889 28.239 0.893 0.080 -0.062 NH2 C1J 11 C1J C01 C01 C 0 1 N N N N N N 34.615 40.508 30.503 3.331 0.268 -0.122 C01 C1J 12 C1J C02 C02 C 0 1 N N N N N N 33.679 40.795 29.361 2.142 -0.635 0.214 C02 C1J 13 C1J C03 C03 C 0 1 N N N N N N 36.041 40.794 30.102 4.635 -0.479 0.167 C03 C1J 14 C1J C04 C04 C 0 1 N N N N N N 37.015 40.445 31.251 5.824 0.424 -0.168 C04 C1J 15 C1J C05 C05 C 0 1 N N N N N N 36.280 40.419 32.610 7.128 -0.323 0.120 C05 C1J 16 C1J C06 C06 C 0 1 N N N N N N 36.331 39.040 33.184 8.317 0.580 -0.215 C06 C1J 17 C1J C07 C07 C 0 1 N N N N N N 35.040 38.786 33.966 9.621 -0.167 0.073 C07 C1J 18 C1J C08 C08 C 0 1 N N N N N N 35.084 37.407 34.575 10.810 0.736 -0.262 C08 C1J 19 C1J H H1 H 0 1 N N N Y Y N 27.295 35.804 31.631 -7.069 2.546 0.307 H1 C1J 20 C1J H2 H2 H 0 1 N Y N Y Y N 28.748 35.060 31.622 -6.487 1.579 1.528 H2 C1J 21 C1J HA H4 H 0 1 N N N Y N N 27.598 36.584 29.438 -6.263 1.050 -1.363 H4 C1J 22 C1J H6 H6 H 0 1 N N N N N N 29.452 35.597 28.104 -5.334 -0.516 1.084 H6 C1J 23 C1J H7 H7 H 0 1 N N N N N N 30.165 34.952 29.620 -5.326 -1.146 -0.581 H7 C1J 24 C1J H8 H8 H 0 1 N N N N N N 30.741 37.060 30.411 -3.832 0.708 -1.274 H8 C1J 25 C1J H9 H9 H 0 1 N N N N N N 29.418 37.876 29.510 -3.841 1.337 0.391 H9 C1J 26 C1J H10 H10 H 0 1 N N N N N N 30.579 37.664 27.441 -2.854 -0.789 1.199 H10 C1J 27 C1J H11 H11 H 0 1 N N N N N N 31.792 36.551 28.161 -2.846 -1.418 -0.465 H11 C1J 28 C1J H12 H12 H 0 1 N N N N N N 31.734 39.147 29.495 -1.461 1.043 -0.438 H12 C1J 29 C1J H13 H13 H 0 1 N N N N N N 32.879 37.315 26.726 -1.203 -2.188 0.785 H13 C1J 30 C1J H14 H14 H 0 1 N N N N N N 34.789 40.032 27.675 0.919 0.987 -0.405 H14 C1J 31 C1J H15 H15 H 0 1 N N N N N N 34.346 41.143 31.360 3.294 0.540 -1.176 H15 C1J 32 C1J H16 H16 H 0 1 N N N N N N 34.524 39.449 30.788 3.286 1.170 0.489 H16 C1J 33 C1J H17 H17 H 0 1 N N N N N N 33.809 41.837 29.034 2.179 -0.907 1.268 H17 C1J 34 C1J H18 H18 H 0 1 N N N N N N 32.641 40.641 29.691 2.187 -1.537 -0.396 H18 C1J 35 C1J H19 H19 H 0 1 N N N N N N 36.295 40.191 29.218 4.672 -0.752 1.222 H19 C1J 36 C1J H20 H20 H 0 1 N N N N N N 36.140 41.862 29.858 4.680 -1.381 -0.443 H20 C1J 37 C1J H21 H21 H 0 1 N N N N N N 37.456 39.455 31.061 5.787 0.697 -1.223 H21 C1J 38 C1J H22 H22 H 0 1 N N N N N N 37.813 41.201 31.288 5.779 1.326 0.442 H22 C1J 39 C1J H23 H23 H 0 1 N N N N N N 36.767 41.122 33.302 7.165 -0.595 1.175 H23 C1J 40 C1J H24 H24 H 0 1 N N N N N N 35.231 40.716 32.464 7.173 -1.225 -0.490 H24 C1J 41 C1J H25 H25 H 0 1 N N N N N N 36.423 38.304 32.372 8.280 0.853 -1.270 H25 C1J 42 C1J H26 H26 H 0 1 N N N N N N 37.196 38.951 33.858 8.272 1.482 0.395 H26 C1J 43 C1J H27 H27 H 0 1 N N N N N N 34.941 39.536 34.764 9.658 -0.440 1.128 H27 C1J 44 C1J H28 H28 H 0 1 N N N N N N 34.179 38.859 33.286 9.666 -1.069 -0.537 H28 C1J 45 C1J H29 H29 H 0 1 N N N N N N 34.156 37.224 35.137 11.739 0.204 -0.057 H29 C1J 46 C1J H30 H30 H 0 1 N N N N N N 35.183 36.657 33.777 10.774 1.008 -1.317 H30 C1J 47 C1J H31 H31 H 0 1 N N N N N N 35.945 37.334 35.255 10.765 1.638 0.348 H31 C1J 48 C1J OXT O1 O 0 1 N Y N Y N Y 26.466 34.022 30.203 -8.132 -0.823 -1.181 O1 C1J 49 C1J HXT H3 H 0 1 N Y N Y N Y 26.107 33.223 29.835 -8.986 -1.259 -1.052 H3 C1J 50 # 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 C1J NH1 CZ DOUB N N 1 C1J CZ NH2 SING N N 2 C1J CZ NE SING N N 3 C1J NH2 C02 SING N N 4 C1J O C DOUB N N 5 C1J CD NE SING N N 6 C1J CD CG SING N N 7 C1J CB CG SING N N 8 C1J CB CA SING N N 9 C1J C02 C01 SING N N 10 C1J C CA SING N N 11 C1J CA N SING N N 12 C1J C03 C01 SING N N 13 C1J C03 C04 SING N N 14 C1J C04 C05 SING N N 15 C1J C05 C06 SING N N 16 C1J C06 C07 SING N N 17 C1J C07 C08 SING N N 18 C1J N H SING N N 19 C1J N H2 SING N N 20 C1J CA HA SING N N 21 C1J CB H6 SING N N 22 C1J CB H7 SING N N 23 C1J CG H8 SING N N 24 C1J CG H9 SING N N 25 C1J CD H10 SING N N 26 C1J CD H11 SING N N 27 C1J NE H12 SING N N 28 C1J NH1 H13 SING N N 29 C1J NH2 H14 SING N N 30 C1J C01 H15 SING N N 31 C1J C01 H16 SING N N 32 C1J C02 H17 SING N N 33 C1J C02 H18 SING N N 34 C1J C03 H19 SING N N 35 C1J C03 H20 SING N N 36 C1J C04 H21 SING N N 37 C1J C04 H22 SING N N 38 C1J C05 H23 SING N N 39 C1J C05 H24 SING N N 40 C1J C06 H25 SING N N 41 C1J C06 H26 SING N N 42 C1J C07 H27 SING N N 43 C1J C07 H28 SING N N 44 C1J C08 H29 SING N N 45 C1J C08 H30 SING N N 46 C1J C08 H31 SING N N 47 C1J C OXT SING N N 48 C1J OXT HXT SING N N 49 # 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 C1J SMILES ACDLabs 12.01 "NC(C(O)=O)CCCN/C(NCCCCCCCC)=N" C1J InChI InChI 1.03 "InChI=1S/C14H30N4O2/c1-2-3-4-5-6-7-10-17-14(16)18-11-8-9-12(15)13(19)20/h12H,2-11,15H2,1H3,(H,19,20)(H3,16,17,18)/t12-/m0/s1" C1J InChIKey InChI 1.03 LFWWNZPTJURVEX-LBPRGKRZSA-N C1J SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCNC(=N)NCCC[C@H](N)C(O)=O" C1J SMILES CACTVS 3.385 "CCCCCCCCNC(=N)NCCC[CH](N)C(O)=O" C1J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(/NCCCCCCCC)\NCCC[C@@H](C(=O)O)N" C1J SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCCCNC(=N)NCCCC(C(=O)O)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 C1J "SYSTEMATIC NAME" ACDLabs 12.01 "N~5~-(N-octylcarbamimidoyl)-L-ornithine" C1J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-azanyl-5-[(~{N}-octylcarbamimidoyl)amino]pentanoic 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 C1J "Create component" 2017-09-08 RCSB C1J "Initial release" 2017-12-13 RCSB C1J "Modify backbone" 2023-11-03 PDBE #