data_OJP # _chem_comp.id OJP _chem_comp.name "N-{4-[4-(hydroxymethyl)-1H-imidazol-2-yl]butyl}prop-2-enamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 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 2019-06-26 _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 223.272 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OJP _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 6PGF _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 OJP CB C1 C 0 1 Y N N 18.495 69.449 3.613 4.491 0.668 -0.644 CB OJP 1 OJP CA C2 C 0 1 Y N N 18.312 69.423 4.993 4.191 -0.388 0.138 CA OJP 2 OJP C1 C3 C 0 1 Y N N 20.294 70.396 4.493 2.453 0.892 0.123 C1 OJP 3 OJP C2 C4 C 0 1 N N N 20.509 76.932 6.915 -7.261 -0.557 -0.066 C2 OJP 4 OJP C3 C5 C 0 1 N N N 20.797 76.280 5.788 -6.189 0.188 0.192 C3 OJP 5 OJP C4 C6 C 0 1 N N N 21.527 75.014 5.966 -4.844 -0.342 -0.077 C4 OJP 6 OJP C C7 C 0 1 N N N 17.216 68.898 5.826 5.103 -1.546 0.450 C OJP 7 OJP C5 C8 C 0 1 N N N 21.618 71.058 4.687 1.075 1.434 0.399 C5 OJP 8 OJP C6 C9 C 0 1 N N N 21.961 72.120 3.651 0.028 0.385 0.017 C6 OJP 9 OJP C7 C10 C 0 1 N N N 23.315 72.774 3.903 -1.372 0.935 0.298 C7 OJP 10 OJP C8 C11 C 0 1 N N N 23.382 73.654 5.128 -2.418 -0.114 -0.084 C8 OJP 11 OJP N9 N1 N 0 1 Y N N 19.715 70.036 3.335 3.389 1.480 -0.653 N9 OJP 12 OJP N N2 N 0 1 Y N N 19.462 70.037 5.477 2.938 -0.227 0.588 N OJP 13 OJP N10 N3 N 0 1 N N N 22.536 74.815 5.052 -3.758 0.413 0.184 N10 OJP 14 OJP O11 O1 O 0 1 N N N 21.241 74.224 6.837 -4.711 -1.460 -0.536 O11 OJP 15 OJP O O2 O 0 1 N N N 16.108 68.492 5.018 6.355 -1.359 -0.214 O OJP 16 OJP H1 H1 H 0 1 N N N 17.798 69.072 2.880 5.424 0.842 -1.160 H1 OJP 17 OJP H2 H2 H 0 1 N N N 20.810 76.522 7.868 -7.142 -1.551 -0.473 H2 OJP 18 OJP H3 H3 H 0 1 N N N 19.975 77.870 6.875 -8.249 -0.169 0.132 H3 OJP 19 OJP H4 H4 H 0 1 N N N 20.515 76.654 4.815 -6.308 1.181 0.599 H4 OJP 20 OJP H5 H5 H 0 1 N N N 17.581 68.032 6.397 5.267 -1.599 1.526 H5 OJP 21 OJP H6 H6 H 0 1 N N N 16.885 69.683 6.522 4.644 -2.473 0.106 H6 OJP 22 OJP H7 H7 H 0 1 N N N 22.397 70.282 4.652 0.983 1.670 1.459 H7 OJP 23 OJP H8 H8 H 0 1 N N N 21.620 71.534 5.678 0.915 2.338 -0.189 H8 OJP 24 OJP H9 H9 H 0 1 N N N 21.184 72.899 3.675 0.120 0.149 -1.043 H9 OJP 25 OJP H10 H10 H 0 1 N N N 21.977 71.649 2.657 0.188 -0.519 0.606 H10 OJP 26 OJP H11 H11 H 0 1 N N N 24.064 71.976 4.015 -1.464 1.171 1.358 H11 OJP 27 OJP H12 H12 H 0 1 N N N 23.564 73.390 3.027 -1.531 1.839 -0.291 H12 OJP 28 OJP H13 H13 H 0 1 N N N 23.077 73.058 6.001 -2.326 -0.349 -1.145 H13 OJP 29 OJP H14 H14 H 0 1 N N N 24.421 73.989 5.258 -2.258 -1.017 0.504 H14 OJP 30 OJP H15 H15 H 0 1 N N N 20.103 70.171 2.423 3.298 2.320 -1.128 H15 OJP 31 OJP H17 H17 H 0 1 N N N 22.683 75.486 4.325 -3.864 1.305 0.549 H17 OJP 32 OJP H18 H18 H 0 1 N N N 15.415 68.158 5.575 6.993 -2.069 -0.057 H18 OJP 33 # # 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 OJP N9 CB SING Y N 1 OJP N9 C1 SING Y N 2 OJP CB CA DOUB Y N 3 OJP C6 C7 SING N N 4 OJP C6 C5 SING N N 5 OJP C7 C8 SING N N 6 OJP C1 C5 SING N N 7 OJP C1 N DOUB Y N 8 OJP CA N SING Y N 9 OJP CA C SING N N 10 OJP O C SING N N 11 OJP N10 C8 SING N N 12 OJP N10 C4 SING N N 13 OJP C3 C4 SING N N 14 OJP C3 C2 DOUB N N 15 OJP C4 O11 DOUB N N 16 OJP CB H1 SING N N 17 OJP C2 H2 SING N N 18 OJP C2 H3 SING N N 19 OJP C3 H4 SING N N 20 OJP C H5 SING N N 21 OJP C H6 SING N N 22 OJP C5 H7 SING N N 23 OJP C5 H8 SING N N 24 OJP C6 H9 SING N N 25 OJP C6 H10 SING N N 26 OJP C7 H11 SING N N 27 OJP C7 H12 SING N N 28 OJP C8 H13 SING N N 29 OJP C8 H14 SING N N 30 OJP N9 H15 SING N N 31 OJP N10 H17 SING N N 32 OJP O H18 SING N N 33 # # 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 OJP SMILES ACDLabs 12.01 "c1c(nc(CCCCNC(/C=C)=O)n1)CO" OJP InChI InChI 1.03 "InChI=1S/C11H17N3O2/c1-2-11(16)12-6-4-3-5-10-13-7-9(8-15)14-10/h2,7,15H,1,3-6,8H2,(H,12,16)(H,13,14)" OJP InChIKey InChI 1.03 MRXPIIRFCTXJFT-UHFFFAOYSA-N OJP SMILES_CANONICAL CACTVS 3.385 "OCc1c[nH]c(CCCCNC(=O)C=C)n1" OJP SMILES CACTVS 3.385 "OCc1c[nH]c(CCCCNC(=O)C=C)n1" OJP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C=CC(=O)NCCCCc1[nH]cc(n1)CO" OJP SMILES "OpenEye OEToolkits" 2.0.7 "C=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 OJP "SYSTEMATIC NAME" ACDLabs 12.01 "N-{4-[4-(hydroxymethyl)-1H-imidazol-2-yl]butyl}prop-2-enamide" OJP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[4-[4-(hydroxymethyl)-1~{H}-imidazol-2-yl]butyl]prop-2-enamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OJP "Create component" 2019-06-26 RCSB OJP "Initial release" 2019-12-11 RCSB ##