data_GBG # _chem_comp.id GBG _chem_comp.name "N~6~-[(1E)-2-chloroethanimidoyl]-L-lysine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H16 Cl N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-18 _chem_comp.pdbx_modified_date 2018-07-20 _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 221.685 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GBG _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 6DGE _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 GBG C4 C1 C 0 1 N N N -7.179 32.754 -3.289 -1.450 -0.358 0.291 C4 GBG 1 GBG C3 C2 C 0 1 N N N -8.689 32.700 -3.071 -2.740 0.340 -0.144 C3 GBG 2 GBG C2 C3 C 0 1 N N S -9.192 34.128 -2.914 -3.945 -0.452 0.368 C2 GBG 3 GBG O2 O1 O 0 1 N N N -7.733 35.649 -3.961 -5.599 1.324 0.822 O2 GBG 4 GBG C1 C4 C 0 1 N N N -8.771 34.973 -4.117 -5.212 0.299 0.047 C1 GBG 5 GBG O1 O2 O 0 1 N N N -9.493 34.953 -5.135 -5.880 -0.023 -0.907 O1 GBG 6 GBG N1 N1 N 0 1 N N N -10.658 34.129 -2.824 -3.978 -1.768 -0.282 N1 GBG 7 GBG C5 C5 C 0 1 N N N -6.636 31.346 -3.356 -0.245 0.433 -0.221 C5 GBG 8 GBG C6 C6 C 0 1 N N N -5.137 31.344 -3.652 1.046 -0.264 0.213 C6 GBG 9 GBG N2 N2 N 0 1 N N N -4.814 29.937 -3.514 2.200 0.493 -0.277 N2 GBG 10 GBG C7 C7 C 0 1 N N N -3.796 29.556 -2.750 3.470 0.057 -0.009 C7 GBG 11 GBG C8 C8 C 0 1 N N N -3.678 28.074 -2.485 4.657 0.836 -0.513 C8 GBG 12 GBG N3 N3 N 0 1 N N N -3.019 30.402 -2.076 3.651 -1.025 0.677 N3 GBG 13 GBG H1 H1 H 0 1 N N N -6.706 33.291 -2.454 -1.414 -0.411 1.379 H1 GBG 14 GBG H2 H2 H 0 1 N N N -6.962 33.277 -4.232 -1.425 -1.366 -0.124 H2 GBG 15 GBG H3 H3 H 0 1 N N N -9.175 32.226 -3.937 -2.765 1.348 0.271 H3 GBG 16 GBG H4 H4 H 0 1 N N N -8.915 32.123 -2.162 -2.776 0.393 -1.232 H4 GBG 17 GBG H5 H5 H 0 1 N N N -8.761 34.564 -2.001 -3.863 -0.581 1.447 H5 GBG 18 GBG H6 H6 H 0 1 N N N -7.566 36.159 -4.745 -6.419 1.775 0.576 H6 GBG 19 GBG H7 H7 H 0 1 N N N -10.945 33.579 -2.040 -4.054 -1.675 -1.284 H7 GBG 20 GBG H8 H8 H 0 1 N N N -10.984 35.067 -2.710 -3.169 -2.316 -0.030 H8 GBG 21 GBG H10 H10 H 0 1 N N N -7.160 30.797 -4.153 -0.280 0.487 -1.309 H10 GBG 22 GBG H11 H11 H 0 1 N N N -6.812 30.848 -2.391 -0.270 1.441 0.193 H11 GBG 23 GBG H12 H12 H 0 1 N N N -4.583 31.956 -2.925 1.081 -0.318 1.301 H12 GBG 24 GBG H13 H13 H 0 1 N N N -4.928 31.706 -4.670 1.071 -1.273 -0.201 H13 GBG 25 GBG H14 H14 H 0 1 N N N -5.359 29.251 -3.996 2.064 1.304 -0.791 H14 GBG 26 GBG H15 H15 H 0 1 N N N -3.741 27.502 -3.422 4.621 0.890 -1.601 H15 GBG 27 GBG H16 H16 H 0 1 N N N -2.731 27.841 -1.976 4.632 1.844 -0.099 H16 GBG 28 GBG H18 H18 H 0 1 N N N -2.414 29.927 -1.437 4.550 -1.334 0.867 H18 GBG 29 GBG CL1 CL1 CL 0 0 N Y N -5.235 27.679 -1.305 6.178 0.014 -0.001 CL1 GBG 30 # 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 GBG O1 C1 DOUB N N 1 GBG C1 O2 SING N N 2 GBG C1 C2 SING N N 3 GBG C6 N2 SING N N 4 GBG C6 C5 SING N N 5 GBG N2 C7 SING N N 6 GBG C5 C4 SING N N 7 GBG C4 C3 SING N N 8 GBG C3 C2 SING N N 9 GBG C2 N1 SING N N 10 GBG C7 C8 SING N N 11 GBG C7 N3 DOUB N N 12 GBG C4 H1 SING N N 13 GBG C4 H2 SING N N 14 GBG C3 H3 SING N N 15 GBG C3 H4 SING N N 16 GBG C2 H5 SING N N 17 GBG O2 H6 SING N N 18 GBG N1 H7 SING N N 19 GBG N1 H8 SING N N 20 GBG C5 H10 SING N N 21 GBG C5 H11 SING N N 22 GBG C6 H12 SING N N 23 GBG C6 H13 SING N N 24 GBG N2 H14 SING N N 25 GBG C8 H15 SING N N 26 GBG C8 H16 SING N N 27 GBG N3 H18 SING N N 28 GBG C8 CL1 SING N N 29 # 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 GBG SMILES ACDLabs 12.01 "C(CC(N)C(O)=O)CCN/C(CCl)=N" GBG InChI InChI 1.03 "InChI=1S/C8H16ClN3O2/c9-5-7(11)12-4-2-1-3-6(10)8(13)14/h6H,1-5,10H2,(H2,11,12)(H,13,14)/t6-/m0/s1" GBG InChIKey InChI 1.03 MVFMGXXYJDHANY-LURJTMIESA-N GBG SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCCCNC(=N)CCl)C(O)=O" GBG SMILES CACTVS 3.385 "N[CH](CCCCNC(=N)CCl)C(O)=O" GBG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(\CCl)/NCCCC[C@@H](C(=O)O)N" GBG SMILES "OpenEye OEToolkits" 2.0.6 "C(CCNC(=N)CCl)CC(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 GBG "SYSTEMATIC NAME" ACDLabs 12.01 "N~6~-[(1E)-2-chloroethanimidoyl]-L-lysine" GBG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-azanyl-6-(2-chloranylethanimidoylamino)hexanoic 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 GBG "Create component" 2018-05-18 RCSB GBG "Initial release" 2018-07-25 RCSB #