data_OJJ # _chem_comp.id OJJ _chem_comp.name "methyl benzyl{4-[4-(hydroxymethyl)-1H-imidazol-2-yl]butyl}carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H23 N3 O3" _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 317.383 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OJJ _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 6PGC _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 OJJ O01 O1 O 0 1 N N N 24.129 3.464 -5.034 -7.900 0.990 1.217 O01 OJJ 1 OJJ C02 C1 C 0 1 N N N 23.053 3.933 -5.815 -6.701 0.315 1.601 C02 OJJ 2 OJJ C03 C2 C 0 1 Y N N 21.876 4.404 -4.963 -5.781 0.210 0.413 C03 OJJ 3 OJJ C04 C3 C 0 1 Y N N 21.709 4.420 -3.599 -6.032 0.675 -0.826 C04 OJJ 4 OJJ N05 N1 N 0 1 Y N N 20.512 4.970 -3.359 -4.938 0.371 -1.592 N05 OJJ 5 OJJ C06 C4 C 0 1 Y N N 19.945 5.277 -4.527 -4.057 -0.269 -0.794 C06 OJJ 6 OJJ C07 C5 C 0 1 N N N 18.574 5.888 -4.770 -2.707 -0.790 -1.216 C07 OJJ 7 OJJ C08 C6 C 0 1 N N N 18.164 6.926 -3.711 -1.627 -0.208 -0.302 C08 OJJ 8 OJJ C09 C7 C 0 1 N N N 16.820 7.598 -4.011 -0.257 -0.737 -0.730 C09 OJJ 9 OJJ C10 C8 C 0 1 N N N 16.808 8.476 -5.282 0.823 -0.155 0.184 C10 OJJ 10 OJJ N11 N2 N 0 1 N N N 17.564 9.706 -5.104 2.135 -0.661 -0.227 N11 OJJ 11 OJJ C12 C9 C 0 1 N N N 18.742 9.990 -5.915 2.615 -1.802 0.308 C12 OJJ 12 OJJ O13 O2 O 0 1 N N N 19.577 11.059 -5.588 3.820 -2.267 -0.069 O13 OJJ 13 OJJ C14 C10 C 0 1 N N N 20.273 11.613 -6.678 4.273 -3.501 0.548 C14 OJJ 14 OJJ O15 O3 O 0 1 N N N 19.031 9.353 -6.854 1.959 -2.410 1.131 O15 OJJ 15 OJJ C16 C11 C 0 1 N N N 17.165 10.641 -4.041 2.925 0.072 -1.218 C16 OJJ 16 OJJ C17 C12 C 0 1 Y N N 15.709 11.123 -4.137 3.810 1.070 -0.517 C17 OJJ 17 OJJ C18 C13 C 0 1 Y N N 14.704 10.583 -3.300 5.081 0.704 -0.115 C18 OJJ 18 OJJ C19 C14 C 0 1 Y N N 13.387 11.044 -3.383 5.893 1.619 0.529 C19 OJJ 19 OJJ C20 C15 C 0 1 Y N N 13.086 12.057 -4.300 5.434 2.900 0.771 C20 OJJ 20 OJJ C21 C16 C 0 1 Y N N 14.085 12.601 -5.129 4.163 3.266 0.368 C21 OJJ 21 OJJ C22 C17 C 0 1 Y N N 15.392 12.142 -5.046 3.353 2.353 -0.281 C22 OJJ 22 OJJ N23 N3 N 0 1 Y N N 20.779 4.918 -5.512 -4.565 -0.357 0.405 N23 OJJ 23 OJJ H1 H1 H 0 1 N N N 24.835 3.183 -5.604 -8.541 1.094 1.934 H1 OJJ 24 OJJ H2 H2 H 0 1 N N N 23.404 4.775 -6.430 -6.207 0.874 2.395 H2 OJJ 25 OJJ H3 H3 H 0 1 N N N 22.711 3.118 -6.470 -6.947 -0.685 1.960 H3 OJJ 26 OJJ H4 H4 H 0 1 N N N 22.410 4.058 -2.861 -6.924 1.188 -1.153 H4 OJJ 27 OJJ H5 H5 H 0 1 N N N 20.111 5.125 -2.456 -4.819 0.577 -2.532 H5 OJJ 28 OJJ H6 H6 H 0 1 N N N 18.582 6.380 -5.754 -2.698 -1.877 -1.143 H6 OJJ 29 OJJ H7 H7 H 0 1 N N N 17.828 5.079 -4.771 -2.510 -0.493 -2.246 H7 OJJ 30 OJJ H8 H8 H 0 1 N N N 18.092 6.421 -2.736 -1.636 0.879 -0.375 H8 OJJ 31 OJJ H9 H9 H 0 1 N N N 18.941 7.704 -3.665 -1.825 -0.504 0.728 H9 OJJ 32 OJJ H10 H10 H 0 1 N N N 16.555 8.233 -3.153 -0.248 -1.824 -0.657 H10 OJJ 33 OJJ H11 H11 H 0 1 N N N 16.062 6.810 -4.131 -0.059 -0.440 -1.760 H11 OJJ 34 OJJ H12 H12 H 0 1 N N N 15.767 8.732 -5.527 0.814 0.932 0.111 H12 OJJ 35 OJJ H13 H13 H 0 1 N N N 17.250 7.905 -6.112 0.625 -0.452 1.214 H13 OJJ 36 OJJ H14 H14 H 0 1 N N N 20.902 12.444 -6.328 3.568 -4.300 0.323 H14 OJJ 37 OJJ H15 H15 H 0 1 N N N 20.908 10.841 -7.138 5.256 -3.763 0.157 H15 OJJ 38 OJJ H16 H16 H 0 1 N N N 19.553 11.986 -7.421 4.337 -3.365 1.628 H16 OJJ 39 OJJ H17 H17 H 0 1 N N N 17.298 10.138 -3.072 3.543 -0.629 -1.781 H17 OJJ 40 OJJ H18 H18 H 0 1 N N N 17.823 11.521 -4.091 2.257 0.596 -1.901 H18 OJJ 41 OJJ H19 H19 H 0 1 N N N 14.957 9.808 -2.591 5.440 -0.297 -0.303 H19 OJJ 42 OJJ H20 H20 H 0 1 N N N 12.617 10.626 -2.752 6.886 1.333 0.844 H20 OJJ 43 OJJ H21 H21 H 0 1 N N N 12.074 12.426 -4.373 6.068 3.615 1.274 H21 OJJ 44 OJJ H22 H22 H 0 1 N N N 13.833 13.380 -5.833 3.806 4.269 0.553 H22 OJJ 45 OJJ H23 H23 H 0 1 N N N 16.159 12.567 -5.677 2.361 2.639 -0.595 H23 OJJ 46 # # 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 OJJ O15 C12 DOUB N N 1 OJJ C14 O13 SING N N 2 OJJ C12 O13 SING N N 3 OJJ C12 N11 SING N N 4 OJJ C02 O01 SING N N 5 OJJ C02 C03 SING N N 6 OJJ N23 C03 SING Y N 7 OJJ N23 C06 DOUB Y N 8 OJJ C10 N11 SING N N 9 OJJ C10 C09 SING N N 10 OJJ C21 C22 DOUB Y N 11 OJJ C21 C20 SING Y N 12 OJJ N11 C16 SING N N 13 OJJ C22 C17 SING Y N 14 OJJ C03 C04 DOUB Y N 15 OJJ C07 C06 SING N N 16 OJJ C07 C08 SING N N 17 OJJ C06 N05 SING Y N 18 OJJ C20 C19 DOUB Y N 19 OJJ C17 C16 SING N N 20 OJJ C17 C18 DOUB Y N 21 OJJ C09 C08 SING N N 22 OJJ C04 N05 SING Y N 23 OJJ C19 C18 SING Y N 24 OJJ O01 H1 SING N N 25 OJJ C02 H2 SING N N 26 OJJ C02 H3 SING N N 27 OJJ C04 H4 SING N N 28 OJJ N05 H5 SING N N 29 OJJ C07 H6 SING N N 30 OJJ C07 H7 SING N N 31 OJJ C08 H8 SING N N 32 OJJ C08 H9 SING N N 33 OJJ C09 H10 SING N N 34 OJJ C09 H11 SING N N 35 OJJ C10 H12 SING N N 36 OJJ C10 H13 SING N N 37 OJJ C14 H14 SING N N 38 OJJ C14 H15 SING N N 39 OJJ C14 H16 SING N N 40 OJJ C16 H17 SING N N 41 OJJ C16 H18 SING N N 42 OJJ C18 H19 SING N N 43 OJJ C19 H20 SING N N 44 OJJ C20 H21 SING N N 45 OJJ C21 H22 SING N N 46 OJJ C22 H23 SING N N 47 # # 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 OJJ SMILES ACDLabs 12.01 "OCc2cnc(CCCCN(Cc1ccccc1)C(OC)=O)n2" OJJ InChI InChI 1.03 "InChI=1S/C17H23N3O3/c1-23-17(22)20(12-14-7-3-2-4-8-14)10-6-5-9-16-18-11-15(13-21)19-16/h2-4,7-8,11,21H,5-6,9-10,12-13H2,1H3,(H,18,19)" OJJ InChIKey InChI 1.03 GXQBRZBQKFIKRS-UHFFFAOYSA-N OJJ SMILES_CANONICAL CACTVS 3.385 "COC(=O)N(CCCCc1[nH]cc(CO)n1)Cc2ccccc2" OJJ SMILES CACTVS 3.385 "COC(=O)N(CCCCc1[nH]cc(CO)n1)Cc2ccccc2" OJJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)N(CCCCc1[nH]cc(n1)CO)Cc2ccccc2" OJJ SMILES "OpenEye OEToolkits" 2.0.7 "COC(=O)N(CCCCc1[nH]cc(n1)CO)Cc2ccccc2" # # 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 OJJ "SYSTEMATIC NAME" ACDLabs 12.01 "methyl benzyl{4-[4-(hydroxymethyl)-1H-imidazol-2-yl]butyl}carbamate" OJJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "methyl ~{N}-[4-[4-(hydroxymethyl)-1~{H}-imidazol-2-yl]butyl]-~{N}-(phenylmethyl)carbamate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OJJ "Create component" 2019-06-26 RCSB OJJ "Initial release" 2019-12-11 RCSB ##