data_HJ1 # _chem_comp.id HJ1 _chem_comp.name "N-[2-(3,4-dihydroxyphenyl)ethyl]-beta-alaninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H16 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms beta-alanyl-dopamine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-03 _chem_comp.pdbx_modified_date 2021-03-01 _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 224.256 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HJ1 _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 6DYS _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 HJ1 C02 C1 C 0 1 N N N -1.224 -6.222 -7.660 -5.610 0.234 -0.649 C02 HJ1 1 HJ1 C03 C2 C 0 1 N N N -1.674 -4.879 -8.221 -4.594 -0.047 0.460 C03 HJ1 2 HJ1 C04 C3 C 0 1 N N N -2.807 -5.082 -9.283 -3.200 0.003 -0.112 C04 HJ1 3 HJ1 C07 C4 C 0 1 N N N -4.172 -3.171 -8.274 -0.782 -0.167 0.131 C07 HJ1 4 HJ1 C08 C5 C 0 1 N N N -4.196 -1.772 -8.987 0.235 -0.448 1.239 C08 HJ1 5 HJ1 C09 C6 C 0 1 Y N N -5.495 -1.469 -9.605 1.628 -0.398 0.668 C09 HJ1 6 HJ1 C10 C7 C 0 1 Y N N -5.546 -0.801 -10.840 2.206 -1.546 0.157 C10 HJ1 7 HJ1 C11 C8 C 0 1 Y N N -6.787 -0.506 -11.437 3.484 -1.505 -0.369 C11 HJ1 8 HJ1 C12 C9 C 0 1 Y N N -7.956 -0.879 -10.805 4.189 -0.312 -0.385 C12 HJ1 9 HJ1 C14 C10 C 0 1 Y N N -7.901 -1.551 -9.569 3.607 0.843 0.129 C14 HJ1 10 HJ1 C16 C11 C 0 1 Y N N -6.661 -1.843 -8.976 2.324 0.796 0.650 C16 HJ1 11 HJ1 N01 N1 N 0 1 N N N 0.203 -6.199 -7.315 -6.969 0.185 -0.091 N01 HJ1 12 HJ1 N06 N2 N 0 1 N N N -4.006 -4.229 -9.273 -2.136 -0.216 0.686 N06 HJ1 13 HJ1 O05 O1 O 0 1 N N N -2.704 -5.913 -10.083 -3.036 0.240 -1.290 O05 HJ1 14 HJ1 O13 O2 O 0 1 N N N -9.230 -0.582 -11.411 5.446 -0.270 -0.901 O13 HJ1 15 HJ1 O15 O3 O 0 1 N N N -9.189 -1.962 -8.874 4.295 2.016 0.116 O15 HJ1 16 HJ1 H1 H1 H 0 1 N N N -1.809 -6.448 -6.756 -5.425 1.223 -1.069 H1 HJ1 17 HJ1 H2 H2 H 0 1 N N N -1.399 -7.003 -8.414 -5.511 -0.518 -1.431 H2 HJ1 18 HJ1 H3 H3 H 0 1 N N N -0.817 -4.379 -8.696 -4.693 0.705 1.243 H3 HJ1 19 HJ1 H4 H4 H 0 1 N N N -2.054 -4.253 -7.401 -4.779 -1.036 0.880 H4 HJ1 20 HJ1 H5 H5 H 0 1 N N N -5.118 -3.323 -7.734 -0.597 0.822 -0.290 H5 HJ1 21 HJ1 H6 H6 H 0 1 N N N -3.334 -3.205 -7.562 -0.683 -0.919 -0.652 H6 HJ1 22 HJ1 H7 H7 H 0 1 N N N -3.424 -1.764 -9.770 0.136 0.304 2.022 H7 HJ1 23 HJ1 H8 H8 H 0 1 N N N -3.971 -0.994 -8.242 0.050 -1.437 1.660 H8 HJ1 24 HJ1 H9 H9 H 0 1 N N N -4.630 -0.513 -11.334 1.657 -2.476 0.169 H9 HJ1 25 HJ1 H10 H10 H 0 1 N N N -6.824 0.010 -12.385 3.933 -2.403 -0.766 H10 HJ1 26 HJ1 H11 H11 H 0 1 N N N -6.623 -2.360 -8.028 1.869 1.692 1.046 H11 HJ1 27 HJ1 H12 H12 H 0 1 N N N 0.473 -7.090 -6.950 -7.066 0.829 0.680 H12 HJ1 28 HJ1 H13 H13 H 0 1 N N N 0.741 -5.998 -8.134 -7.659 0.368 -0.804 H13 HJ1 29 HJ1 H15 H15 H 0 1 N N N -4.719 -4.374 -9.959 -2.268 -0.405 1.628 H15 HJ1 30 HJ1 H16 H16 H 0 1 N N N -9.929 -0.903 -10.853 5.477 -0.072 -1.847 H16 HJ1 31 HJ1 H17 H17 H 0 1 N N N -8.982 -2.402 -8.058 4.160 2.542 -0.684 H17 HJ1 32 # # 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 HJ1 C11 C10 DOUB Y N 1 HJ1 C11 C12 SING Y N 2 HJ1 O13 C12 SING N N 3 HJ1 C10 C09 SING Y N 4 HJ1 C12 C14 DOUB Y N 5 HJ1 O05 C04 DOUB N N 6 HJ1 C09 C08 SING N N 7 HJ1 C09 C16 DOUB Y N 8 HJ1 C14 C16 SING Y N 9 HJ1 C14 O15 SING N N 10 HJ1 C04 N06 SING N N 11 HJ1 C04 C03 SING N N 12 HJ1 N06 C07 SING N N 13 HJ1 C08 C07 SING N N 14 HJ1 C03 C02 SING N N 15 HJ1 C02 N01 SING N N 16 HJ1 C02 H1 SING N N 17 HJ1 C02 H2 SING N N 18 HJ1 C03 H3 SING N N 19 HJ1 C03 H4 SING N N 20 HJ1 C07 H5 SING N N 21 HJ1 C07 H6 SING N N 22 HJ1 C08 H7 SING N N 23 HJ1 C08 H8 SING N N 24 HJ1 C10 H9 SING N N 25 HJ1 C11 H10 SING N N 26 HJ1 C16 H11 SING N N 27 HJ1 N01 H12 SING N N 28 HJ1 N01 H13 SING N N 29 HJ1 N06 H15 SING N N 30 HJ1 O13 H16 SING N N 31 HJ1 O15 H17 SING N N 32 # # 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 HJ1 SMILES ACDLabs 12.01 "C(N)CC(NCCc1cc(c(cc1)O)O)=O" HJ1 InChI InChI 1.03 "InChI=1S/C11H16N2O3/c12-5-3-11(16)13-6-4-8-1-2-9(14)10(15)7-8/h1-2,7,14-15H,3-6,12H2,(H,13,16)" HJ1 InChIKey InChI 1.03 KGZWXTYWZFMLSQ-UHFFFAOYSA-N HJ1 SMILES_CANONICAL CACTVS 3.385 "NCCC(=O)NCCc1ccc(O)c(O)c1" HJ1 SMILES CACTVS 3.385 "NCCC(=O)NCCc1ccc(O)c(O)c1" HJ1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1CCNC(=O)CCN)O)O" HJ1 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1CCNC(=O)CCN)O)O" # # 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 HJ1 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[2-(3,4-dihydroxyphenyl)ethyl]-beta-alaninamide" HJ1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-azanyl-~{N}-[2-[3,4-bis(oxidanyl)phenyl]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 HJ1 "Create component" 2018-07-03 RCSB HJ1 "Initial release" 2019-01-30 RCSB HJ1 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HJ1 _pdbx_chem_comp_synonyms.name beta-alanyl-dopamine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##