data_OHV # _chem_comp.id OHV _chem_comp.name "benzyl {4-[5-(hydroxymethyl)-1H-imidazol-2-yl]butyl}carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H21 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-25 _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 303.356 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OHV _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 6PG5 _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 OHV C10 C1 C 0 1 N N N 23.300 73.799 5.190 -0.043 0.450 -0.069 C10 OHV 1 OHV C15 C2 C 0 1 Y N N 19.357 78.311 6.343 6.030 0.305 -0.186 C15 OHV 2 OHV C17 C3 C 0 1 Y N N 17.508 79.766 5.647 7.849 -0.259 1.265 C17 OHV 3 OHV C20 C4 C 0 1 Y N N 20.194 79.439 6.336 6.595 -0.458 -1.191 C20 OHV 4 OHV O01 O1 O 0 1 N N N 15.991 68.511 5.056 -9.203 0.582 -0.468 O01 OHV 5 OHV C02 C5 C 0 1 N N N 17.066 68.856 5.934 -8.334 -0.502 -0.803 C02 OHV 6 OHV C03 C6 C 0 1 Y N N 18.160 69.414 5.083 -6.983 -0.275 -0.174 C03 OHV 7 OHV C04 C7 C 0 1 Y N N 18.294 69.470 3.704 -6.620 0.770 0.594 C04 OHV 8 OHV N05 N1 N 0 1 Y N N 19.498 70.123 3.389 -5.342 0.593 0.958 N05 OHV 9 OHV C06 C8 C 0 1 Y N N 20.084 70.470 4.556 -4.898 -0.522 0.445 C06 OHV 10 OHV C07 C9 C 0 1 N N N 21.429 71.187 4.811 -3.509 -1.079 0.621 C07 OHV 11 OHV C08 C10 C 0 1 N N N 21.910 72.123 3.714 -2.481 -0.032 0.187 C08 OHV 12 OHV C09 C11 C 0 1 N N N 23.302 72.797 4.011 -1.071 -0.597 0.366 C09 OHV 13 OHV N11 N2 N 0 1 N N N 22.347 74.808 5.032 1.307 -0.091 0.102 N11 OHV 14 OHV C12 C12 C 0 1 N N N 21.368 75.131 5.934 2.380 0.659 -0.219 C12 OHV 15 OHV O13 O2 O 0 1 N N N 20.650 76.291 5.661 3.621 0.162 -0.062 O13 OHV 16 OHV C14 C13 C 0 1 N N N 19.891 76.925 6.686 4.729 1.026 -0.428 C14 OHV 17 OHV C16 C14 C 0 1 Y N N 18.006 78.500 5.976 6.655 0.402 1.043 C16 OHV 18 OHV C18 C15 C 0 1 Y N N 18.357 80.881 5.661 8.416 -1.018 0.259 C18 OHV 19 OHV C19 C16 C 0 1 Y N N 19.703 80.707 6.005 7.788 -1.119 -0.969 C19 OHV 20 OHV O21 O3 O 0 1 N N N 21.087 74.461 6.910 2.226 1.785 -0.650 O21 OHV 21 OHV N22 N3 N 0 1 Y N N 19.293 70.066 5.623 -5.891 -1.095 -0.268 N22 OHV 22 OHV H1 H1 H 0 1 N N N 23.083 73.251 6.119 -0.203 0.703 -1.117 H1 OHV 23 OHV H2 H2 H 0 1 N N N 24.295 74.262 5.262 -0.156 1.345 0.542 H2 OHV 24 OHV H3 H3 H 0 1 N N N 16.468 79.884 5.382 8.340 -0.180 2.224 H3 OHV 25 OHV H4 H4 H 0 1 N N N 21.237 79.325 6.591 6.104 -0.537 -2.149 H4 OHV 26 OHV H5 H5 H 0 1 N N N 15.272 68.151 5.561 -10.092 0.503 -0.840 H5 OHV 27 OHV H6 H6 H 0 1 N N N 16.732 69.609 6.663 -8.757 -1.435 -0.430 H6 OHV 28 OHV H7 H7 H 0 1 N N N 17.421 67.962 6.467 -8.226 -0.559 -1.886 H7 OHV 29 OHV H8 H8 H 0 1 N N N 17.588 69.076 2.988 -7.249 1.604 0.868 H8 OHV 30 OHV H10 H10 H 0 1 N N N 22.199 70.415 4.954 -3.349 -1.332 1.669 H10 OHV 31 OHV H11 H11 H 0 1 N N N 21.325 71.777 5.734 -3.396 -1.974 0.010 H11 OHV 32 OHV H12 H12 H 0 1 N N N 21.161 72.918 3.585 -2.641 0.221 -0.861 H12 OHV 33 OHV H13 H13 H 0 1 N N N 21.997 71.547 2.781 -2.594 0.863 0.798 H13 OHV 34 OHV H14 H14 H 0 1 N N N 24.026 72.001 4.240 -0.958 -1.493 -0.246 H14 OHV 35 OHV H15 H15 H 0 1 N N N 23.622 73.334 3.106 -0.911 -0.850 1.414 H15 OHV 36 OHV H16 H16 H 0 1 N N N 22.383 75.341 4.187 1.430 -0.990 0.447 H16 OHV 37 OHV H17 H17 H 0 1 N N N 19.032 76.279 6.921 4.698 1.933 0.177 H17 OHV 38 OHV H18 H18 H 0 1 N N N 20.533 77.019 7.574 4.650 1.290 -1.483 H18 OHV 39 OHV H19 H19 H 0 1 N N N 17.342 77.648 5.949 6.212 0.995 1.829 H19 OHV 40 OHV H20 H20 H 0 1 N N N 17.978 81.861 5.410 9.349 -1.534 0.432 H20 OHV 41 OHV H21 H21 H 0 1 N N N 20.368 81.558 6.015 8.231 -1.712 -1.755 H21 OHV 42 OHV H22 H22 H 0 1 N N N 19.488 70.209 6.593 -5.841 -1.934 -0.754 H22 OHV 43 # # 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 OHV N05 C04 SING Y N 1 OHV N05 C06 DOUB Y N 2 OHV C04 C03 DOUB Y N 3 OHV C08 C09 SING N N 4 OHV C08 C07 SING N N 5 OHV C09 C10 SING N N 6 OHV C06 C07 SING N N 7 OHV C06 N22 SING Y N 8 OHV N11 C10 SING N N 9 OHV N11 C12 SING N N 10 OHV O01 C02 SING N N 11 OHV C03 N22 SING Y N 12 OHV C03 C02 SING N N 13 OHV C17 C18 DOUB Y N 14 OHV C17 C16 SING Y N 15 OHV O13 C12 SING N N 16 OHV O13 C14 SING N N 17 OHV C18 C19 SING Y N 18 OHV C12 O21 DOUB N N 19 OHV C16 C15 DOUB Y N 20 OHV C19 C20 DOUB Y N 21 OHV C20 C15 SING Y N 22 OHV C15 C14 SING N N 23 OHV C10 H1 SING N N 24 OHV C10 H2 SING N N 25 OHV C17 H3 SING N N 26 OHV C20 H4 SING N N 27 OHV O01 H5 SING N N 28 OHV C02 H6 SING N N 29 OHV C02 H7 SING N N 30 OHV C04 H8 SING N N 31 OHV C07 H10 SING N N 32 OHV C07 H11 SING N N 33 OHV C08 H12 SING N N 34 OHV C08 H13 SING N N 35 OHV C09 H14 SING N N 36 OHV C09 H15 SING N N 37 OHV N11 H16 SING N N 38 OHV C14 H17 SING N N 39 OHV C14 H18 SING N N 40 OHV C16 H19 SING N N 41 OHV C18 H20 SING N N 42 OHV C19 H21 SING N N 43 OHV N22 H22 SING N N 44 # # 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 OHV SMILES ACDLabs 12.01 "C(CCCc1ncc(CO)n1)NC(=O)OCc2ccccc2" OHV InChI InChI 1.03 "InChI=1S/C16H21N3O3/c20-11-14-10-18-15(19-14)8-4-5-9-17-16(21)22-12-13-6-2-1-3-7-13/h1-3,6-7,10,20H,4-5,8-9,11-12H2,(H,17,21)(H,18,19)" OHV InChIKey InChI 1.03 NIZFBMMWDHTIBI-UHFFFAOYSA-N OHV SMILES_CANONICAL CACTVS 3.385 "OCc1[nH]c(CCCCNC(=O)OCc2ccccc2)nc1" OHV SMILES CACTVS 3.385 "OCc1[nH]c(CCCCNC(=O)OCc2ccccc2)nc1" OHV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COC(=O)NCCCCc2[nH]c(cn2)CO" OHV SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COC(=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 OHV "SYSTEMATIC NAME" ACDLabs 12.01 "benzyl {4-[5-(hydroxymethyl)-1H-imidazol-2-yl]butyl}carbamate" OHV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(phenylmethyl) ~{N}-[4-[5-(hydroxymethyl)-1~{H}-imidazol-2-yl]butyl]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 OHV "Create component" 2019-06-25 RCSB OHV "Initial release" 2019-12-11 RCSB ##