data_R33 # _chem_comp.id R33 _chem_comp.name "N-[(3S)-6-carbamimidamido-2-oxohexan-3-yl]glycinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H19 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-08 _chem_comp.pdbx_modified_date 2018-07-06 _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 229.279 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R33 _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 5WDL _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 R33 C02 C1 C 0 1 N N N 6.670 10.189 -15.424 -2.154 2.026 -0.063 C02 R33 1 R33 C03 C2 C 0 1 N N N 5.514 11.089 -15.833 -2.145 3.260 0.802 C03 R33 2 R33 C04 C3 C 0 1 N N S 6.874 8.854 -16.137 -1.231 0.877 0.254 C04 R33 3 R33 C05 C4 C 0 1 N N N 8.208 8.897 -16.876 0.196 1.238 -0.165 C05 R33 4 R33 C06 C5 C 0 1 N N N 8.655 7.524 -17.365 1.152 0.126 0.269 C06 R33 5 R33 C07 C6 C 0 1 N N N 9.795 7.626 -18.374 2.578 0.487 -0.151 C07 R33 6 R33 C09 C7 C 0 1 N N N 10.671 6.090 -20.163 4.838 -0.474 -0.006 C09 R33 7 R33 C13 C8 C 0 1 N N N 4.802 7.640 -16.958 -2.624 -1.110 0.043 C13 R33 8 R33 C14 C9 C 0 1 N N N 3.700 7.512 -18.010 -3.073 -2.337 -0.707 C14 R33 9 R33 N08 N1 N 0 1 N N N 10.164 6.297 -18.820 3.494 -0.578 0.265 N08 R33 10 R33 N10 N2 N 0 1 N N N 11.035 4.751 -20.594 5.697 -1.474 0.384 N10 R33 11 R33 N11 N3 N 0 1 N N N 10.792 7.059 -20.946 5.297 0.572 -0.633 N11 R33 12 R33 N12 N4 N 0 1 N N N 5.805 8.680 -17.103 -1.667 -0.315 -0.475 N12 R33 13 R33 N15 N5 N 0 1 N N N 2.783 6.444 -17.659 -4.117 -3.028 0.063 N15 R33 14 R33 O01 O1 O 0 1 N N N 7.398 10.539 -14.559 -2.903 1.955 -1.007 O01 R33 15 R33 O16 O2 O 0 1 N N N 4.836 6.897 -16.034 -3.124 -0.838 1.114 O16 R33 16 R33 H1 H1 H 0 1 N N N 5.524 12.002 -15.219 -2.863 3.140 1.614 H1 R33 17 R33 H2 H2 H 0 1 N N N 5.618 11.360 -16.894 -1.148 3.406 1.218 H2 R33 18 R33 H3 H3 H 0 1 N N N 4.564 10.556 -15.682 -2.419 4.127 0.201 H3 R33 19 R33 H4 H4 H 0 1 N N N 6.879 8.035 -15.403 -1.255 0.677 1.326 H4 R33 20 R33 H5 H5 H 0 1 N N N 8.975 9.295 -16.195 0.238 1.352 -1.249 H5 R33 21 R33 H6 H6 H 0 1 N N N 8.108 9.564 -17.745 0.488 2.175 0.310 H6 R33 22 R33 H7 H7 H 0 1 N N N 7.801 7.020 -17.842 1.110 0.013 1.352 H7 R33 23 R33 H8 H8 H 0 1 N N N 8.995 6.932 -16.502 0.859 -0.811 -0.206 H8 R33 24 R33 H9 H9 H 0 1 N N N 10.663 8.108 -17.900 2.621 0.600 -1.234 H9 R33 25 R33 H10 H10 H 0 1 N N N 9.469 8.225 -19.237 2.871 1.423 0.324 H10 R33 26 R33 H11 H11 H 0 1 N N N 4.156 7.291 -18.986 -3.473 -2.044 -1.678 H11 R33 27 R33 H12 H12 H 0 1 N N N 3.145 8.460 -18.070 -2.225 -3.006 -0.850 H12 R33 28 R33 H13 H13 H 0 1 N N N 10.069 5.519 -18.199 3.152 -1.357 0.731 H13 R33 29 R33 H14 H14 H 0 1 N N N 10.935 3.979 -19.966 5.355 -2.253 0.850 H14 R33 30 R33 H15 H15 H 0 1 N N N 11.385 4.601 -21.519 6.645 -1.400 0.193 H15 R33 31 R33 H16 H16 H 0 1 N N N 10.505 7.919 -20.524 4.691 1.278 -0.908 H16 R33 32 R33 H17 H17 H 0 1 N N N 5.758 9.294 -17.891 -1.268 -0.534 -1.332 H17 R33 33 R33 H18 H18 H 0 1 N N N 2.070 6.374 -18.356 -4.887 -2.408 0.265 H18 R33 34 R33 H19 H19 H 0 1 N N N 3.283 5.580 -17.606 -4.435 -3.855 -0.420 H19 R33 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 R33 N11 C09 DOUB N N 1 R33 N10 C09 SING N N 2 R33 C09 N08 SING N N 3 R33 N08 C07 SING N N 4 R33 C07 C06 SING N N 5 R33 C14 N15 SING N N 6 R33 C14 C13 SING N N 7 R33 C06 C05 SING N N 8 R33 N12 C13 SING N N 9 R33 N12 C04 SING N N 10 R33 C13 O16 DOUB N N 11 R33 C05 C04 SING N N 12 R33 C04 C02 SING N N 13 R33 C03 C02 SING N N 14 R33 C02 O01 DOUB N N 15 R33 C03 H1 SING N N 16 R33 C03 H2 SING N N 17 R33 C03 H3 SING N N 18 R33 C04 H4 SING N N 19 R33 C05 H5 SING N N 20 R33 C05 H6 SING N N 21 R33 C06 H7 SING N N 22 R33 C06 H8 SING N N 23 R33 C07 H9 SING N N 24 R33 C07 H10 SING N N 25 R33 C14 H11 SING N N 26 R33 C14 H12 SING N N 27 R33 N08 H13 SING N N 28 R33 N10 H14 SING N N 29 R33 N10 H15 SING N N 30 R33 N11 H16 SING N N 31 R33 N12 H17 SING N N 32 R33 N15 H18 SING N N 33 R33 N15 H19 SING N N 34 # 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 R33 SMILES ACDLabs 12.01 "C(=O)(C)C(CCCN/C(N)=N)NC(=O)CN" R33 InChI InChI 1.03 "InChI=1S/C9H19N5O2/c1-6(15)7(14-8(16)5-10)3-2-4-13-9(11)12/h7H,2-5,10H2,1H3,(H,14,16)(H4,11,12,13)/t7-/m0/s1" R33 InChIKey InChI 1.03 CAKKYWQZWULXCC-ZETCQYMHSA-N R33 SMILES_CANONICAL CACTVS 3.385 "CC(=O)[C@H](CCCNC(N)=N)NC(=O)CN" R33 SMILES CACTVS 3.385 "CC(=O)[CH](CCCNC(N)=N)NC(=O)CN" R33 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(\N)/NCCC[C@@H](C(=O)C)NC(=O)CN" R33 SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)C(CCCNC(=N)N)NC(=O)CN" # 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 R33 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(3S)-6-carbamimidamido-2-oxohexan-3-yl]glycinamide" R33 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-azanyl-~{N}-[(3~{S})-6-carbamimidamido-2-oxidanylidene-hexan-3-yl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site R33 "Create component" 2017-07-08 RCSB R33 "Initial release" 2018-07-11 RCSB #