data_OJG # _chem_comp.id OJG _chem_comp.name "N-{4-[5-(hydroxymethyl)-1H-imidazol-2-yl]butyl}-2-phenylacetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H21 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-26 _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 287.357 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OJG _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 6PGB _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 OJG C10 C1 C 0 1 N N N 23.309 72.941 3.856 0.635 1.244 0.075 C10 OJG 1 OJG N12 N1 N 0 1 N N N 22.424 74.941 4.941 -1.805 1.086 0.006 N12 OJG 2 OJG C13 C2 C 0 1 N N N 21.379 75.222 5.882 -3.000 0.462 -0.007 C13 OJG 3 OJG C15 C3 C 0 1 Y N N 21.196 77.633 6.296 -5.457 0.340 -0.077 C15 OJG 4 OJG C17 C4 C 0 1 Y N N 22.812 79.397 6.147 -7.045 -0.993 -1.273 C17 OJG 5 OJG C20 C5 C 0 1 Y N N 20.880 78.002 7.594 -6.037 -0.041 1.118 C20 OJG 6 OJG O01 O1 O 0 1 N N N 16.091 68.646 5.068 8.412 -1.525 -0.153 O01 OJG 7 OJG C02 C6 C 0 1 N N N 17.202 69.031 5.857 7.709 -0.524 -0.893 C02 OJG 8 OJG C03 C7 C 0 1 Y N N 18.354 69.591 5.013 6.379 -0.257 -0.238 C03 OJG 9 OJG C04 C8 C 0 1 Y N N 18.490 69.598 3.618 5.898 -0.845 0.874 C04 OJG 10 OJG N05 N2 N 0 1 Y N N 19.655 70.208 3.332 4.688 -0.327 1.128 N05 OJG 11 OJG C06 C9 C 0 1 Y N N 20.206 70.559 4.517 4.400 0.561 0.216 C06 OJG 12 OJG N07 N3 N 0 1 Y N N 19.422 70.196 5.500 5.428 0.635 -0.656 N07 OJG 13 OJG C08 C10 C 0 1 N N N 21.559 71.264 4.744 3.129 1.368 0.146 C08 OJG 14 OJG C09 C11 C 0 1 N N N 21.993 72.180 3.609 1.925 0.425 0.145 C09 OJG 15 OJG C11 C12 C 0 1 N N N 23.317 73.827 5.098 -0.570 0.301 0.074 C11 OJG 16 OJG C14 C13 C 0 1 N N N 20.512 76.450 5.645 -4.270 1.269 -0.076 C14 OJG 17 OJG C16 C14 C 0 1 Y N N 22.166 78.308 5.588 -5.960 -0.137 -1.273 C16 OJG 18 OJG C18 C15 C 0 1 Y N N 22.502 79.761 7.440 -7.633 -1.365 -0.078 C18 OJG 19 OJG C19 C16 C 0 1 Y N N 21.536 79.086 8.153 -7.125 -0.893 1.118 C19 OJG 20 OJG O21 O2 O 0 1 N N N 21.183 74.538 6.818 -3.052 -0.749 0.038 O21 OJG 21 OJG H1 H1 H 0 1 N N N 24.117 72.202 3.959 0.577 1.906 0.939 H1 OJG 22 OJG H2 H2 H 0 1 N N N 23.504 73.578 2.981 0.631 1.838 -0.839 H2 OJG 23 OJG H3 H3 H 0 1 N N N 22.535 75.541 4.149 -1.763 2.054 -0.029 H3 OJG 24 OJG H4 H4 H 0 1 N N N 23.546 79.951 5.581 -7.442 -1.362 -2.208 H4 OJG 25 OJG H5 H5 H 0 1 N N N 20.138 77.456 8.158 -5.640 0.328 2.053 H5 OJG 26 OJG H6 H6 H 0 1 N N N 15.405 68.307 5.631 9.279 -1.748 -0.518 H6 OJG 27 OJG H7 H7 H 0 1 N N N 17.564 68.152 6.410 8.297 0.394 -0.910 H7 OJG 28 OJG H8 H8 H 0 1 N N N 16.878 69.804 6.569 7.549 -0.872 -1.913 H8 OJG 29 OJG H9 H9 H 0 1 N N N 17.790 69.189 2.905 6.400 -1.603 1.458 H9 OJG 30 OJG H11 H11 H 0 1 N N N 19.604 70.353 6.471 5.485 1.216 -1.431 H11 OJG 31 OJG H12 H12 H 0 1 N N N 22.331 70.491 4.876 3.072 2.030 1.010 H12 OJG 32 OJG H13 H13 H 0 1 N N N 21.483 71.866 5.661 3.126 1.962 -0.768 H13 OJG 33 OJG H14 H14 H 0 1 N N N 21.196 72.920 3.444 1.928 -0.170 1.059 H14 OJG 34 OJG H15 H15 H 0 1 N N N 22.118 71.567 2.704 1.982 -0.237 -0.719 H15 OJG 35 OJG H16 H16 H 0 1 N N N 23.000 73.231 5.967 -0.512 -0.361 -0.790 H16 OJG 36 OJG H17 H17 H 0 1 N N N 24.337 74.204 5.264 -0.566 -0.294 0.988 H17 OJG 37 OJG H18 H18 H 0 1 N N N 20.403 76.628 4.565 -4.328 1.931 0.788 H18 OJG 38 OJG H19 H19 H 0 1 N N N 19.519 76.299 6.093 -4.273 1.863 -0.990 H19 OJG 39 OJG H20 H20 H 0 1 N N N 22.424 77.985 4.590 -5.507 0.161 -2.207 H20 OJG 40 OJG H21 H21 H 0 1 N N N 23.024 80.587 7.900 -8.490 -2.023 -0.079 H21 OJG 41 OJG H22 H22 H 0 1 N N N 21.288 79.404 9.155 -7.578 -1.191 2.052 H22 OJG 42 # # 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 OJG N05 C04 SING Y N 1 OJG N05 C06 DOUB Y N 2 OJG C09 C10 SING N N 3 OJG C09 C08 SING N N 4 OJG C04 C03 DOUB Y N 5 OJG C10 C11 SING N N 6 OJG C06 C08 SING N N 7 OJG C06 N07 SING Y N 8 OJG N12 C11 SING N N 9 OJG N12 C13 SING N N 10 OJG C03 N07 SING Y N 11 OJG C03 C02 SING N N 12 OJG O01 C02 SING N N 13 OJG C16 C17 DOUB Y N 14 OJG C16 C15 SING Y N 15 OJG C14 C13 SING N N 16 OJG C14 C15 SING N N 17 OJG C13 O21 DOUB N N 18 OJG C17 C18 SING Y N 19 OJG C15 C20 DOUB Y N 20 OJG C18 C19 DOUB Y N 21 OJG C20 C19 SING Y N 22 OJG C10 H1 SING N N 23 OJG C10 H2 SING N N 24 OJG N12 H3 SING N N 25 OJG C17 H4 SING N N 26 OJG C20 H5 SING N N 27 OJG O01 H6 SING N N 28 OJG C02 H7 SING N N 29 OJG C02 H8 SING N N 30 OJG C04 H9 SING N N 31 OJG N07 H11 SING N N 32 OJG C08 H12 SING N N 33 OJG C08 H13 SING N N 34 OJG C09 H14 SING N N 35 OJG C09 H15 SING N N 36 OJG C11 H16 SING N N 37 OJG C11 H17 SING N N 38 OJG C14 H18 SING N N 39 OJG C14 H19 SING N N 40 OJG C16 H20 SING N N 41 OJG C18 H21 SING N N 42 OJG C19 H22 SING N N 43 # # 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 OJG SMILES ACDLabs 12.01 "C(CNC(=O)Cc1ccccc1)CCc2ncc(CO)n2" OJG InChI InChI 1.03 "InChI=1S/C16H21N3O2/c20-12-14-11-18-15(19-14)8-4-5-9-17-16(21)10-13-6-2-1-3-7-13/h1-3,6-7,11,20H,4-5,8-10,12H2,(H,17,21)(H,18,19)" OJG InChIKey InChI 1.03 NWJHGXOXPDGAJH-UHFFFAOYSA-N OJG SMILES_CANONICAL CACTVS 3.385 "OCc1[nH]c(CCCCNC(=O)Cc2ccccc2)nc1" OJG SMILES CACTVS 3.385 "OCc1[nH]c(CCCCNC(=O)Cc2ccccc2)nc1" OJG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CC(=O)NCCCCc2[nH]c(cn2)CO" OJG SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CC(=O)NCCCCc2[nH]c(cn2)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 OJG "SYSTEMATIC NAME" ACDLabs 12.01 "N-{4-[5-(hydroxymethyl)-1H-imidazol-2-yl]butyl}-2-phenylacetamide" OJG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[4-[5-(hydroxymethyl)-1~{H}-imidazol-2-yl]butyl]-2-phenyl-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 OJG "Create component" 2019-06-26 RCSB OJG "Initial release" 2019-12-11 RCSB ##