data_6E4 # _chem_comp.id 6E4 _chem_comp.name L-glutamamide _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H11 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-21 _chem_comp.pdbx_modified_date 2016-04-01 _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 145.160 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6E4 _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 5IVN _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.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 6E4 N01 N1 N 0 1 N N N -10.546 -17.590 17.343 3.819 -0.268 0.277 N01 6E4 1 6E4 C02 C1 C 0 1 N N N -11.434 -17.758 16.309 2.596 0.193 -0.055 C02 6E4 2 6E4 O03 O1 O 0 1 N N N -11.123 -18.409 15.310 2.488 1.172 -0.762 O03 6E4 3 6E4 C04 C2 C 0 1 N N N -12.757 -17.101 16.415 1.363 -0.510 0.454 C04 6E4 4 6E4 C05 C3 C 0 1 N N N -13.817 -18.121 16.507 0.116 0.210 -0.064 C05 6E4 5 6E4 C06 C4 C 0 1 N N S -15.157 -17.516 16.326 -1.135 -0.503 0.452 C06 6E4 6 6E4 N07 N2 N 0 1 N N N -15.485 -16.647 17.425 -1.200 -1.855 -0.120 N07 6E4 7 6E4 C08 C5 C 0 1 N N N -16.152 -18.656 16.273 -2.360 0.274 0.044 C08 6E4 8 6E4 N09 N3 N 0 1 N N N -16.738 -19.038 17.436 -2.732 1.363 0.746 N09 6E4 9 6E4 O10 O2 O 0 1 N N N -16.487 -19.214 15.199 -3.012 -0.080 -0.915 O10 6E4 10 6E4 H1 H1 H 0 1 N N N -9.635 -17.998 17.291 3.905 -1.051 0.842 H1 6E4 11 6E4 H2 H2 H 0 1 N N N -10.811 -17.059 18.148 4.612 0.182 -0.054 H2 6E4 12 6E4 H3 H3 H 0 1 N N N -12.780 -16.469 17.315 1.361 -1.541 0.101 H3 6E4 13 6E4 H4 H4 H 0 1 N N N -12.927 -16.477 15.525 1.362 -0.498 1.544 H4 6E4 14 6E4 H5 H5 H 0 1 N N N -13.770 -18.600 17.496 0.119 1.241 0.288 H5 6E4 15 6E4 H6 H6 H 0 1 N N N -13.656 -18.878 15.725 0.117 0.199 -1.154 H6 6E4 16 6E4 H7 H7 H 0 1 N N N -15.189 -16.961 15.377 -1.093 -0.570 1.539 H7 6E4 17 6E4 H8 H8 H 0 1 N N N -14.829 -15.893 17.462 -1.240 -1.819 -1.128 H8 6E4 18 6E4 H9 H9 H 0 1 N N N -16.407 -16.281 17.297 -0.422 -2.417 0.191 H9 6E4 19 6E4 H11 H11 H 0 1 N N N -17.431 -19.759 17.433 -2.211 1.646 1.514 H11 6E4 20 6E4 H12 H12 H 0 1 N N N -16.477 -18.599 18.295 -3.520 1.863 0.484 H12 6E4 21 # 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 6E4 O10 C08 DOUB N N 1 6E4 O03 C02 DOUB N N 2 6E4 C08 C06 SING N N 3 6E4 C08 N09 SING N N 4 6E4 C02 C04 SING N N 5 6E4 C02 N01 SING N N 6 6E4 C06 C05 SING N N 7 6E4 C06 N07 SING N N 8 6E4 C04 C05 SING N N 9 6E4 N01 H1 SING N N 10 6E4 N01 H2 SING N N 11 6E4 C04 H3 SING N N 12 6E4 C04 H4 SING N N 13 6E4 C05 H5 SING N N 14 6E4 C05 H6 SING N N 15 6E4 C06 H7 SING N N 16 6E4 N07 H8 SING N N 17 6E4 N07 H9 SING N N 18 6E4 N09 H11 SING N N 19 6E4 N09 H12 SING N N 20 # 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 6E4 SMILES ACDLabs 12.01 "NC(CCC(N)C(N)=O)=O" 6E4 InChI InChI 1.03 "InChI=1S/C5H11N3O2/c6-3(5(8)10)1-2-4(7)9/h3H,1-2,6H2,(H2,7,9)(H2,8,10)/t3-/m0/s1" 6E4 InChIKey InChI 1.03 LCGISIDBXHGCDW-VKHMYHEASA-N 6E4 SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCC(N)=O)C(N)=O" 6E4 SMILES CACTVS 3.385 "N[CH](CCC(N)=O)C(N)=O" 6E4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C(CC(=O)N)[C@@H](C(=O)N)N" 6E4 SMILES "OpenEye OEToolkits" 2.0.4 "C(CC(=O)N)C(C(=O)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 6E4 "SYSTEMATIC NAME" ACDLabs 12.01 L-glutamamide 6E4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{S})-2-azanylpentanediamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6E4 "Create component" 2016-03-21 EBI 6E4 "Initial release" 2016-04-06 RCSB #