data_HJD # _chem_comp.id HJD _chem_comp.name "N-[2-(1H-imidazol-5-yl)ethyl]-beta-alaninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H14 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-03 _chem_comp.pdbx_modified_date 2019-01-25 _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 182.223 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HJD _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 6DYR _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 HJD N1 N1 N 0 1 Y N N 5.462 -2.005 13.937 -3.542 0.326 1.025 N1 HJD 1 HJD C2 C1 C 0 1 Y N N 6.800 -1.770 13.740 -2.764 0.397 -0.099 C2 HJD 2 HJD N3 N2 N 0 1 N N N 9.619 -4.055 14.686 0.996 0.642 -0.133 N3 HJD 3 HJD C4 C2 C 0 1 N N N 7.857 -2.320 14.638 -1.413 1.053 -0.217 C4 HJD 4 HJD N4 N3 N 0 1 N N N 13.330 -6.673 15.871 5.881 0.153 -0.027 N4 HJD 5 HJD C5 C3 C 0 1 N N N 8.300 -3.699 14.194 -0.317 0.004 -0.019 C5 HJD 6 HJD C6 C4 C 0 1 N N N 10.344 -5.037 14.143 2.117 -0.094 0.007 C6 HJD 7 HJD C1 C5 C 0 1 Y N N 6.876 -1.007 12.617 -3.439 -0.233 -1.080 C1 HJD 8 HJD C3 C6 C 0 1 Y N N 4.794 -1.383 12.961 -4.663 -0.350 0.694 C3 HJD 9 HJD C7 C7 C 0 1 N N N 11.762 -5.202 14.644 3.469 0.563 -0.111 C7 HJD 10 HJD C8 C8 C 0 1 N N N 12.000 -6.558 15.277 4.564 -0.487 0.087 C8 HJD 11 HJD N2 N4 N 0 1 Y N N 5.609 -0.764 12.138 -4.597 -0.676 -0.568 N2 HJD 12 HJD O1 O1 O 0 1 N N N 9.896 -5.762 13.257 2.038 -1.283 0.228 O1 HJD 13 HJD H1 H1 H 0 1 N N N 5.060 -2.544 14.677 -3.326 0.690 1.898 H1 HJD 14 HJD H2 H2 H 0 1 N N N 9.998 -3.547 15.459 1.060 1.594 -0.310 H2 HJD 15 HJD H3 H3 H 0 1 N N N 8.725 -1.644 14.624 -1.312 1.502 -1.205 H3 HJD 16 HJD H4 H4 H 0 1 N N N 7.459 -2.385 15.661 -1.317 1.827 0.545 H4 HJD 17 HJD H5 H5 H 0 1 N N N 13.438 -7.582 16.274 5.971 0.917 0.626 H5 HJD 18 HJD H6 H6 H 0 1 N N N 14.024 -6.538 15.164 6.622 -0.520 0.100 H6 HJD 19 HJD H8 H8 H 0 1 N N N 7.575 -4.437 14.567 -0.413 -0.770 -0.780 H8 HJD 20 HJD H9 H9 H 0 1 N N N 8.317 -3.725 13.094 -0.419 -0.445 0.970 H9 HJD 21 HJD H10 H10 H 0 1 N N N 7.791 -0.647 12.170 -3.107 -0.359 -2.100 H10 HJD 22 HJD H11 H11 H 0 1 N N N 3.719 -1.389 12.861 -5.480 -0.580 1.362 H11 HJD 23 HJD H12 H12 H 0 1 N N N 12.452 -5.083 13.796 3.570 1.011 -1.099 H12 HJD 24 HJD H13 H13 H 0 1 N N N 11.964 -4.423 15.393 3.564 1.337 0.651 H13 HJD 25 HJD H14 H14 H 0 1 N N N 11.248 -6.717 16.063 4.468 -1.260 -0.674 H14 HJD 26 HJD H15 H15 H 0 1 N N N 11.891 -7.332 14.503 4.463 -0.935 1.076 H15 HJD 27 # 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 HJD N2 C1 SING Y N 1 HJD N2 C3 DOUB Y N 2 HJD C1 C2 DOUB Y N 3 HJD C3 N1 SING Y N 4 HJD O1 C6 DOUB N N 5 HJD C2 N1 SING Y N 6 HJD C2 C4 SING N N 7 HJD C6 C7 SING N N 8 HJD C6 N3 SING N N 9 HJD C5 C4 SING N N 10 HJD C5 N3 SING N N 11 HJD C7 C8 SING N N 12 HJD C8 N4 SING N N 13 HJD N1 H1 SING N N 14 HJD N3 H2 SING N N 15 HJD C4 H3 SING N N 16 HJD C4 H4 SING N N 17 HJD N4 H5 SING N N 18 HJD N4 H6 SING N N 19 HJD C5 H8 SING N N 20 HJD C5 H9 SING N N 21 HJD C1 H10 SING N N 22 HJD C3 H11 SING N N 23 HJD C7 H12 SING N N 24 HJD C7 H13 SING N N 25 HJD C8 H14 SING N N 26 HJD C8 H15 SING N N 27 # 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 HJD SMILES ACDLabs 12.01 "n1c(CCNC(CCN)=O)cnc1" HJD InChI InChI 1.03 "InChI=1S/C8H14N4O/c9-3-1-8(13)11-4-2-7-5-10-6-12-7/h5-6H,1-4,9H2,(H,10,12)(H,11,13)" HJD InChIKey InChI 1.03 ANRUJJLGVODXIK-UHFFFAOYSA-N HJD SMILES_CANONICAL CACTVS 3.385 "NCCC(=O)NCCc1[nH]cnc1" HJD SMILES CACTVS 3.385 "NCCC(=O)NCCc1[nH]cnc1" HJD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c([nH]cn1)CCNC(=O)CCN" HJD SMILES "OpenEye OEToolkits" 2.0.6 "c1c([nH]cn1)CCNC(=O)CCN" # 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 HJD "SYSTEMATIC NAME" ACDLabs 12.01 "N-[2-(1H-imidazol-5-yl)ethyl]-beta-alaninamide" HJD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-azanyl-~{N}-[2-(1~{H}-imidazol-5-yl)ethyl]propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HJD "Create component" 2018-07-03 RCSB HJD "Initial release" 2019-01-30 RCSB #