data_LXA # _chem_comp.id LXA _chem_comp.name "~{N}-(1~{H}-benzimidazol-2-ylmethyl)-2-methoxy-ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H13 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-15 _chem_comp.pdbx_modified_date 2020-04-24 _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 219.240 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LXA _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 5QQ3 _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 LXA N1 N1 N 0 1 Y N N -28.535 -9.385 -31.557 -1.546 1.019 0.731 N1 LXA 1 LXA C4 C1 C 0 1 Y N N -28.385 -10.553 -32.210 -0.781 0.664 -0.337 C4 LXA 2 LXA C5 C2 C 0 1 Y N N -27.891 -8.381 -32.278 -2.772 0.401 0.581 C5 LXA 3 LXA C6 C3 C 0 1 Y N N -27.782 -6.981 -32.021 -3.940 0.376 1.331 C6 LXA 4 LXA C7 C4 C 0 1 Y N N -27.060 -6.207 -32.928 -5.018 -0.362 0.891 C7 LXA 5 LXA C8 C5 C 0 1 Y N N -26.463 -6.832 -34.078 -4.942 -1.079 -0.294 C8 LXA 6 LXA C10 C6 C 0 1 Y N N -27.333 -9.001 -33.379 -2.696 -0.325 -0.619 C10 LXA 7 LXA N N2 N 0 1 N N N -28.884 -12.866 -32.725 1.562 0.100 -0.052 N LXA 8 LXA C C7 C 0 1 N N N -29.782 -14.714 -37.095 6.175 -1.248 0.630 C LXA 9 LXA O O1 O 0 1 N N N -29.894 -13.765 -36.080 5.189 -0.326 0.160 O LXA 10 LXA C1 C8 C 0 1 N N N -29.355 -14.110 -34.810 3.843 -0.753 0.380 C1 LXA 11 LXA C2 C9 C 0 1 N N N -29.683 -12.949 -33.869 2.893 0.289 -0.151 C2 LXA 12 LXA C3 C10 C 0 1 N N N -29.009 -11.842 -31.704 0.638 1.113 -0.569 C3 LXA 13 LXA C9 C11 C 0 1 Y N N -26.575 -8.227 -34.323 -3.801 -1.066 -1.045 C9 LXA 14 LXA N2 N3 N 0 1 Y N N -27.652 -10.395 -33.349 -1.453 -0.120 -1.128 N2 LXA 15 LXA O1 O2 O 0 1 N N N -30.567 -12.164 -34.102 3.326 1.297 -0.668 O1 LXA 16 LXA H1 H1 H 0 1 N N N -29.028 -9.259 -30.696 -1.278 1.596 1.463 H1 LXA 17 LXA H2 H2 H 0 1 N N N -28.244 -6.536 -31.152 -4.003 0.932 2.255 H2 LXA 18 LXA H3 H3 H 0 1 N N N -26.949 -5.145 -32.768 -5.927 -0.383 1.474 H3 LXA 19 LXA H4 H4 H 0 1 N N N -25.912 -6.221 -34.778 -5.794 -1.654 -0.627 H4 LXA 20 LXA H5 H5 H 0 1 N N N -28.176 -13.561 -32.601 1.216 -0.706 0.361 H5 LXA 21 LXA H6 H6 H 0 1 N N N -30.236 -14.321 -38.017 7.170 -0.852 0.425 H6 LXA 22 LXA H7 H7 H 0 1 N N N -28.719 -14.934 -37.275 6.055 -1.392 1.703 H7 LXA 23 LXA H8 H8 H 0 1 N N N -30.302 -15.636 -36.794 6.053 -2.203 0.119 H8 LXA 24 LXA H9 H9 H 0 1 N N N -29.815 -15.039 -34.442 3.672 -1.697 -0.136 H9 LXA 25 LXA H10 H10 H 0 1 N N N -28.266 -14.244 -34.883 3.675 -0.887 1.449 H10 LXA 26 LXA H11 H11 H 0 1 N N N -30.073 -11.673 -31.481 0.807 1.247 -1.638 H11 LXA 27 LXA H12 H12 H 0 1 N N N -28.490 -12.168 -30.791 0.810 2.058 -0.053 H12 LXA 28 LXA H13 H13 H 0 1 N N N -26.110 -8.686 -35.183 -3.753 -1.628 -1.967 H13 LXA 29 # # 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 LXA C O SING N N 1 LXA O C1 SING N N 2 LXA C1 C2 SING N N 3 LXA C9 C8 DOUB Y N 4 LXA C9 C10 SING Y N 5 LXA O1 C2 DOUB N N 6 LXA C8 C7 SING Y N 7 LXA C2 N SING N N 8 LXA C10 N2 SING Y N 9 LXA C10 C5 DOUB Y N 10 LXA N2 C4 DOUB Y N 11 LXA C7 C6 DOUB Y N 12 LXA N C3 SING N N 13 LXA C5 C6 SING Y N 14 LXA C5 N1 SING Y N 15 LXA C4 C3 SING N N 16 LXA C4 N1 SING Y N 17 LXA N1 H1 SING N N 18 LXA C6 H2 SING N N 19 LXA C7 H3 SING N N 20 LXA C8 H4 SING N N 21 LXA N H5 SING N N 22 LXA C H6 SING N N 23 LXA C H7 SING N N 24 LXA C H8 SING N N 25 LXA C1 H9 SING N N 26 LXA C1 H10 SING N N 27 LXA C3 H11 SING N N 28 LXA C3 H12 SING N N 29 LXA C9 H13 SING N N 30 # # 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 LXA InChI InChI 1.03 "InChI=1S/C11H13N3O2/c1-16-7-11(15)12-6-10-13-8-4-2-3-5-9(8)14-10/h2-5H,6-7H2,1H3,(H,12,15)(H,13,14)" LXA InChIKey InChI 1.03 LZINBAGZNCYRNQ-UHFFFAOYSA-N LXA SMILES_CANONICAL CACTVS 3.385 "COCC(=O)NCc1[nH]c2ccccc2n1" LXA SMILES CACTVS 3.385 "COCC(=O)NCc1[nH]c2ccccc2n1" LXA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COCC(=O)NCc1[nH]c2ccccc2n1" LXA SMILES "OpenEye OEToolkits" 2.0.6 "COCC(=O)NCc1[nH]c2ccccc2n1" # _pdbx_chem_comp_identifier.comp_id LXA _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "~{N}-(1~{H}-benzimidazol-2-ylmethyl)-2-methoxy-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 LXA "Create component" 2019-03-15 RCSB LXA "Initial release" 2020-04-29 RCSB ##