data_OH1 # _chem_comp.id OH1 _chem_comp.name "N-{4-[4-(hydroxymethyl)-1H-imidazol-2-yl]butyl}benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H19 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 273.330 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OH1 _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 6PG9 _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 OH1 C10 C1 C 0 1 N N N 18.524 -87.676 29.378 -0.947 0.412 0.182 C10 OH1 1 OH1 C13 C2 C 0 1 Y N N 21.133 -88.257 32.229 -4.744 0.296 0.039 C13 OH1 2 OH1 C15 C3 C 0 1 Y N N 21.596 -90.147 33.638 -7.109 0.715 0.065 C15 OH1 3 OH1 C17 C4 C 0 1 Y N N 22.626 -88.045 34.109 -6.285 -1.477 -0.458 C17 OH1 4 OH1 O01 O1 O 0 1 N N N 26.060 -85.691 24.805 7.879 1.143 -0.070 O01 OH1 5 OH1 C02 C5 C 0 1 N N N 24.941 -85.081 25.426 6.617 1.315 -0.718 C02 OH1 6 OH1 C03 C6 C 0 1 Y N N 23.755 -86.043 25.612 5.656 0.261 -0.231 C03 OH1 7 OH1 C04 C7 C 0 1 Y N N 23.611 -87.309 25.075 5.924 -0.697 0.676 C04 OH1 8 OH1 N05 N1 N 0 1 Y N N 22.428 -87.778 25.460 4.780 -1.434 0.825 N05 OH1 9 OH1 C06 C8 C 0 1 Y N N 21.840 -86.862 26.260 3.852 -0.900 0.002 C06 OH1 10 OH1 C07 C9 C 0 1 N N N 20.459 -86.996 26.930 2.437 -1.392 -0.162 C07 OH1 11 OH1 C08 C10 C 0 1 N N N 20.136 -88.393 27.527 1.463 -0.240 0.094 C08 OH1 12 OH1 C09 C11 C 0 1 N N N 18.695 -88.484 28.089 0.027 -0.740 -0.074 C09 OH1 13 OH1 N11 N2 N 0 1 N N N 19.271 -88.286 30.464 -2.323 -0.067 0.022 N11 OH1 14 OH1 C12 C12 C 0 1 N N N 20.378 -87.621 31.064 -3.356 0.780 0.200 C12 OH1 15 OH1 C14 C13 C 0 1 Y N N 20.948 -89.582 32.539 -5.816 1.171 0.223 C14 OH1 16 OH1 C16 C14 C 0 1 Y N N 22.438 -89.375 34.423 -7.343 -0.606 -0.275 C16 OH1 17 OH1 C18 C15 C 0 1 Y N N 21.970 -87.470 33.009 -4.987 -1.035 -0.304 C18 OH1 18 OH1 O19 O2 O 0 1 N N N 20.659 -86.539 30.717 -3.147 1.941 0.494 O19 OH1 19 OH1 N20 N3 N 0 1 Y N N 22.670 -85.818 26.340 4.381 0.117 -0.622 N20 OH1 20 OH1 H1 H1 H 0 1 N N N 18.893 -86.653 29.215 -0.809 0.786 1.196 H1 OH1 21 OH1 H2 H2 H 0 1 N N N 17.458 -87.643 29.646 -0.757 1.214 -0.531 H2 OH1 22 OH1 H3 H3 H 0 1 N N N 21.441 -91.189 33.878 -7.939 1.390 0.207 H3 OH1 23 OH1 H4 H4 H 0 1 N N N 23.284 -87.440 34.715 -6.474 -2.507 -0.724 H4 OH1 24 OH1 H5 H5 H 0 1 N N N 26.759 -85.054 24.716 8.549 1.789 -0.336 H5 OH1 25 OH1 H6 H6 H 0 1 N N N 25.249 -84.709 26.415 6.221 2.303 -0.485 H6 OH1 26 OH1 H7 H7 H 0 1 N N N 24.612 -84.236 24.803 6.746 1.219 -1.796 H7 OH1 27 OH1 H8 H8 H 0 1 N N N 24.330 -87.824 24.455 6.862 -0.854 1.188 H8 OH1 28 OH1 H9 H9 H 0 1 N N N 22.038 -88.662 25.201 4.659 -2.197 1.411 H9 OH1 29 OH1 H10 H10 H 0 1 N N N 20.405 -86.259 27.745 2.298 -1.767 -1.176 H10 OH1 30 OH1 H11 H11 H 0 1 N N N 19.693 -86.765 26.175 2.246 -2.194 0.551 H11 OH1 31 OH1 H12 H12 H 0 1 N N N 20.254 -89.149 26.737 1.602 0.134 1.108 H12 OH1 32 OH1 H13 H13 H 0 1 N N N 20.845 -88.600 28.342 1.654 0.562 -0.619 H13 OH1 33 OH1 H14 H14 H 0 1 N N N 17.995 -88.098 27.333 -0.164 -1.542 0.639 H14 OH1 34 OH1 H15 H15 H 0 1 N N N 18.463 -89.539 28.299 -0.112 -1.115 -1.088 H15 OH1 35 OH1 H16 H16 H 0 1 N N N 19.003 -89.190 30.797 -2.490 -0.993 -0.212 H16 OH1 36 OH1 H17 H17 H 0 1 N N N 20.297 -90.190 31.929 -5.635 2.202 0.488 H17 OH1 37 OH1 H18 H18 H 0 1 N N N 22.942 -89.811 35.273 -8.357 -0.958 -0.397 H18 OH1 38 OH1 H19 H19 H 0 1 N N N 22.115 -86.426 32.772 -4.162 -1.716 -0.448 H19 OH1 39 # # 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 OH1 O01 C02 SING N N 1 OH1 C04 N05 SING Y N 2 OH1 C04 C03 DOUB Y N 3 OH1 C02 C03 SING N N 4 OH1 N05 C06 SING Y N 5 OH1 C03 N20 SING Y N 6 OH1 C06 N20 DOUB Y N 7 OH1 C06 C07 SING N N 8 OH1 C07 C08 SING N N 9 OH1 C08 C09 SING N N 10 OH1 C09 C10 SING N N 11 OH1 C10 N11 SING N N 12 OH1 N11 C12 SING N N 13 OH1 O19 C12 DOUB N N 14 OH1 C12 C13 SING N N 15 OH1 C13 C14 DOUB Y N 16 OH1 C13 C18 SING Y N 17 OH1 C14 C15 SING Y N 18 OH1 C18 C17 DOUB Y N 19 OH1 C15 C16 DOUB Y N 20 OH1 C17 C16 SING Y N 21 OH1 C10 H1 SING N N 22 OH1 C10 H2 SING N N 23 OH1 C15 H3 SING N N 24 OH1 C17 H4 SING N N 25 OH1 O01 H5 SING N N 26 OH1 C02 H6 SING N N 27 OH1 C02 H7 SING N N 28 OH1 C04 H8 SING N N 29 OH1 N05 H9 SING N N 30 OH1 C07 H10 SING N N 31 OH1 C07 H11 SING N N 32 OH1 C08 H12 SING N N 33 OH1 C08 H13 SING N N 34 OH1 C09 H14 SING N N 35 OH1 C09 H15 SING N N 36 OH1 N11 H16 SING N N 37 OH1 C14 H17 SING N N 38 OH1 C16 H18 SING N N 39 OH1 C18 H19 SING N N 40 # # 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 OH1 SMILES ACDLabs 12.01 "C(NC(c1ccccc1)=O)CCCc2ncc(CO)n2" OH1 InChI InChI 1.03 "InChI=1S/C15H19N3O2/c19-11-13-10-17-14(18-13)8-4-5-9-16-15(20)12-6-2-1-3-7-12/h1-3,6-7,10,19H,4-5,8-9,11H2,(H,16,20)(H,17,18)" OH1 InChIKey InChI 1.03 JCUWYBMNDMMIAC-UHFFFAOYSA-N OH1 SMILES_CANONICAL CACTVS 3.385 "OCc1c[nH]c(CCCCNC(=O)c2ccccc2)n1" OH1 SMILES CACTVS 3.385 "OCc1c[nH]c(CCCCNC(=O)c2ccccc2)n1" OH1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C(=O)NCCCCc2[nH]cc(n2)CO" OH1 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C(=O)NCCCCc2[nH]cc(n2)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 OH1 "SYSTEMATIC NAME" ACDLabs 12.01 "N-{4-[4-(hydroxymethyl)-1H-imidazol-2-yl]butyl}benzamide" OH1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[4-[4-(hydroxymethyl)-1~{H}-imidazol-2-yl]butyl]benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OH1 "Create component" 2019-06-24 RCSB OH1 "Initial release" 2019-12-11 RCSB ##