data_OH7 # _chem_comp.id OH7 _chem_comp.name "N-{4-[4-(hydroxymethyl)-1H-imidazol-2-yl]butyl}acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H17 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-24 _chem_comp.pdbx_modified_date 2019-12-06 _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 211.261 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OH7 _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 6PG6 _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 OH7 C10 C1 C 0 1 N N N 135.616 -24.689 24.946 -2.834 0.209 0.102 C10 OH7 1 OH7 C13 C2 C 0 1 N N N 135.231 -27.647 27.488 -6.645 -0.026 -0.171 C13 OH7 2 OH7 O01 O1 O 0 1 N N N 137.632 -32.065 20.131 5.961 1.280 0.213 O01 OH7 3 OH7 C02 C3 C 0 1 N N N 138.149 -31.007 20.931 4.708 1.500 -0.438 C02 OH7 4 OH7 C03 C4 C 0 1 Y N N 137.155 -29.837 21.061 3.777 0.353 -0.140 C03 OH7 5 OH7 C04 C5 C 0 1 Y N N 135.926 -29.711 20.431 4.062 -0.718 0.625 C04 OH7 6 OH7 N05 N1 N 0 1 Y N N 135.421 -28.521 20.830 2.944 -1.508 0.631 N05 OH7 7 OH7 C06 C6 C 0 1 Y N N 136.324 -27.922 21.655 2.015 -0.892 -0.130 C06 OH7 8 OH7 C07 C7 C 0 1 N N N 136.194 -26.539 22.294 0.625 -1.404 -0.406 C07 OH7 9 OH7 C08 C8 C 0 1 N N N 134.873 -26.259 23.033 -0.399 -0.337 -0.012 C08 OH7 10 OH7 C09 C9 C 0 1 N N N 134.816 -24.847 23.643 -1.810 -0.857 -0.292 C09 OH7 11 OH7 N11 N2 N 0 1 N N N 135.130 -25.615 25.951 -4.186 -0.288 -0.166 N11 OH7 12 OH7 C12 C10 C 0 1 N N N 135.885 -26.754 26.435 -5.255 0.486 0.105 C12 OH7 13 OH7 O14 O2 O 0 1 N N N 136.959 -26.997 26.011 -5.099 1.595 0.570 O14 OH7 14 OH7 N15 N3 N 0 1 Y N N 137.373 -28.737 21.766 2.519 0.223 -0.584 N15 OH7 15 OH7 H1 H1 H 0 1 N N N 136.678 -24.894 24.747 -2.734 0.435 1.163 H1 OH7 16 OH7 H2 H2 H 0 1 N N N 135.505 -23.660 25.317 -2.658 1.114 -0.480 H2 OH7 17 OH7 H3 H3 H 0 1 N N N 135.908 -28.477 27.737 -6.586 -1.033 -0.584 H3 OH7 18 OH7 H4 H4 H 0 1 N N N 135.026 -27.057 28.393 -7.215 -0.048 0.758 H4 OH7 19 OH7 H5 H5 H 0 1 N N N 134.287 -28.050 27.092 -7.140 0.632 -0.886 H5 OH7 20 OH7 H6 H6 H 0 1 N N N 138.273 -32.764 20.076 6.610 1.980 0.064 H6 OH7 21 OH7 H7 H7 H 0 1 N N N 138.370 -31.398 21.935 4.268 2.429 -0.075 H7 OH7 22 OH7 H8 H8 H 0 1 N N N 139.076 -30.635 20.470 4.866 1.570 -1.515 H8 OH7 23 OH7 H9 H9 H 0 1 N N N 135.465 -30.419 19.758 4.993 -0.916 1.135 H9 OH7 24 OH7 H10 H10 H 0 1 N N N 134.534 -28.144 20.564 2.840 -2.353 1.096 H10 OH7 25 OH7 H11 H11 H 0 1 N N N 137.015 -26.424 23.017 0.525 -1.630 -1.467 H11 OH7 26 OH7 H12 H12 H 0 1 N N N 136.299 -25.789 21.497 0.449 -2.309 0.176 H12 OH7 27 OH7 H13 H13 H 0 1 N N N 134.042 -26.367 22.320 -0.299 -0.112 1.050 H13 OH7 28 OH7 H14 H14 H 0 1 N N N 134.760 -26.996 23.842 -0.223 0.567 -0.594 H14 OH7 29 OH7 H15 H15 H 0 1 N N N 135.216 -24.136 22.905 -1.986 -1.762 0.290 H15 OH7 30 OH7 H16 H16 H 0 1 N N N 133.764 -24.605 23.853 -1.911 -1.083 -1.354 H16 OH7 31 OH7 H17 H17 H 0 1 N N N 134.219 -25.458 26.333 -4.311 -1.175 -0.538 H17 OH7 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 OH7 O01 C02 SING N N 1 OH7 C04 N05 SING Y N 2 OH7 C04 C03 DOUB Y N 3 OH7 N05 C06 SING Y N 4 OH7 C02 C03 SING N N 5 OH7 C03 N15 SING Y N 6 OH7 C06 N15 DOUB Y N 7 OH7 C06 C07 SING N N 8 OH7 C07 C08 SING N N 9 OH7 C08 C09 SING N N 10 OH7 C09 C10 SING N N 11 OH7 C10 N11 SING N N 12 OH7 N11 C12 SING N N 13 OH7 O14 C12 DOUB N N 14 OH7 C12 C13 SING N N 15 OH7 C10 H1 SING N N 16 OH7 C10 H2 SING N N 17 OH7 C13 H3 SING N N 18 OH7 C13 H4 SING N N 19 OH7 C13 H5 SING N N 20 OH7 O01 H6 SING N N 21 OH7 C02 H7 SING N N 22 OH7 C02 H8 SING N N 23 OH7 C04 H9 SING N N 24 OH7 N05 H10 SING N N 25 OH7 C07 H11 SING N N 26 OH7 C07 H12 SING N N 27 OH7 C08 H13 SING N N 28 OH7 C08 H14 SING N N 29 OH7 C09 H15 SING N N 30 OH7 C09 H16 SING N N 31 OH7 N11 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 OH7 SMILES ACDLabs 12.01 "C(NC(C)=O)CCCc1ncc(CO)n1" OH7 InChI InChI 1.03 "InChI=1S/C10H17N3O2/c1-8(15)11-5-3-2-4-10-12-6-9(7-14)13-10/h6,14H,2-5,7H2,1H3,(H,11,15)(H,12,13)" OH7 InChIKey InChI 1.03 RGIIKOKBGRWBCV-UHFFFAOYSA-N OH7 SMILES_CANONICAL CACTVS 3.385 "CC(=O)NCCCCc1[nH]cc(CO)n1" OH7 SMILES CACTVS 3.385 "CC(=O)NCCCCc1[nH]cc(CO)n1" OH7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)NCCCCc1[nH]cc(n1)CO" OH7 SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)NCCCCc1[nH]cc(n1)CO" # # 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 OH7 "SYSTEMATIC NAME" ACDLabs 12.01 "N-{4-[4-(hydroxymethyl)-1H-imidazol-2-yl]butyl}acetamide" OH7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[4-[4-(hydroxymethyl)-1~{H}-imidazol-2-yl]butyl]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 OH7 "Create component" 2019-06-24 RCSB OH7 "Initial release" 2019-12-11 RCSB ##