data_H10 # _chem_comp.id H10 _chem_comp.name "1-hydroxy-1-[(2R)-4-{3-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yloxy]phenyl}but-3-yn-2-yl]urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H26 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-06-17 _chem_comp.pdbx_modified_date 2011-12-02 _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 354.443 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H10 _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 3SHJ _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 H10 C1 C1 C 0 1 N N N 4.415 -134.986 18.725 3.449 0.629 0.025 C1 H10 1 H10 O2 O2 O 0 1 N N N 5.518 -134.220 18.185 2.146 1.205 0.134 O2 H10 2 H10 C3 C3 C 0 1 Y N N 5.807 -134.038 16.833 1.097 0.345 0.221 C3 H10 3 H10 C4 C4 C 0 1 Y N N 6.738 -134.892 16.159 -0.200 0.832 0.211 C4 H10 4 H10 C5 C5 C 0 1 Y N N 7.045 -134.672 14.775 -1.273 -0.053 0.301 C5 H10 5 H10 C6 C6 C 0 1 N N N 7.993 -135.524 14.153 -2.617 0.443 0.291 C6 H10 6 H10 C7 C7 C 0 1 N N N 8.777 -136.228 13.666 -3.718 0.849 0.283 C7 H10 7 H10 C8 C8 C 0 1 N N R 9.766 -137.108 13.050 -5.099 1.359 0.273 C8 H10 8 H10 N9 N9 N 0 1 N N N 10.305 -137.813 14.252 -6.035 0.237 0.378 N9 H10 9 H10 C10 C10 C 0 1 N N N 9.904 -139.111 14.595 -6.037 -0.729 -0.562 C10 H10 10 H10 O11 O11 O 0 1 N N N 9.075 -139.778 13.918 -5.201 -0.720 -1.445 O11 H10 11 H10 N12 N12 N 0 1 N N N 10.424 -139.673 15.711 -6.966 -1.704 -0.524 N12 H10 12 H10 O13 O13 O 0 1 N N N 11.134 -137.235 14.992 -6.936 0.167 1.467 O13 H10 13 H10 C14 C14 C 0 1 N N N 10.830 -136.240 12.271 -5.354 2.115 -1.032 C14 H10 14 H10 C15 C15 C 0 1 Y N N 6.425 -133.603 14.051 -1.034 -1.425 0.400 C15 H10 15 H10 C16 C16 C 0 1 Y N N 5.485 -132.738 14.689 0.262 -1.900 0.409 C16 H10 16 H10 C17 C17 C 0 1 Y N N 5.178 -132.946 16.074 1.325 -1.021 0.314 C17 H10 17 H10 C18 C18 C 0 1 N N N 4.532 -134.878 20.314 3.486 -0.326 -1.170 C18 H10 18 H10 C19 C19 C 0 1 N N N 3.331 -135.710 20.992 4.881 -0.943 -1.287 C19 H10 19 H10 C20 C20 C 0 1 N N N 1.928 -135.106 20.514 5.914 0.168 -1.489 C20 H10 20 H10 C21 C21 C 0 1 N N N 1.817 -135.187 18.941 5.877 1.123 -0.295 C21 H10 21 H10 C22 C22 C 0 1 N N N 1.921 -136.707 18.458 6.203 0.351 0.986 C22 H10 22 H10 C23 C23 C 0 1 N N N 3.300 -137.336 18.954 5.170 -0.759 1.188 C23 H10 23 H10 C24 C24 C 0 1 N N N 3.406 -137.251 20.550 5.207 -1.714 -0.006 C24 H10 24 H10 C25 C25 C 0 1 N N N 4.502 -136.540 18.323 3.774 -0.142 1.305 C25 H10 25 H10 C26 C26 C 0 1 N N N 2.986 -134.353 18.330 4.482 1.740 -0.178 C26 H10 26 H10 H4 H4 H 0 1 N N N 7.210 -135.703 16.693 -0.379 1.895 0.135 H4 H10 27 H10 H8 H8 H 0 1 N N N 9.396 -137.813 12.291 -5.243 2.033 1.118 H8 H10 28 H10 HN12 HN12 H 0 0 N N N 10.149 -140.596 15.981 -7.677 -1.671 0.135 HN12 H10 29 H10 HN1A HN1A H 0 0 N N N 11.083 -139.166 16.266 -6.925 -2.439 -1.156 HN1A H10 30 H10 HO13 HO13 H 0 0 N N N 11.377 -137.812 15.707 -7.564 -0.567 1.411 HO13 H10 31 H10 H14 H14 H 0 1 N N N 11.575 -136.902 11.807 -6.376 2.493 -1.040 H14 H10 32 H10 H14A H14A H 0 0 N N N 10.324 -135.654 11.490 -4.657 2.951 -1.110 H14A H10 33 H10 H14B H14B H 0 0 N N N 11.332 -135.559 12.973 -5.209 1.442 -1.877 H14B H10 34 H10 H15 H15 H 0 1 N N N 6.671 -133.449 13.011 -1.862 -2.114 0.470 H15 H10 35 H10 H16 H16 H 0 1 N N N 5.012 -131.939 14.137 0.446 -2.961 0.485 H16 H10 36 H10 H17 H17 H 0 1 N N N 4.475 -132.291 16.567 2.337 -1.398 0.317 H17 H10 37 H10 H18 H18 H 0 1 N N N 5.497 -135.292 20.641 2.750 -1.117 -1.026 H18 H10 38 H10 H18A H18A H 0 0 N N N 4.466 -133.823 20.617 3.254 0.224 -2.082 H18A H10 39 H10 H19 H19 H 0 1 N N N 3.424 -135.637 22.086 4.908 -1.623 -2.138 H19 H10 40 H10 H20 H20 H 0 1 N N N 1.109 -135.684 20.967 6.908 -0.271 -1.572 H20 H10 41 H10 H20A H20A H 0 0 N N N 1.857 -134.055 20.831 5.682 0.717 -2.401 H20A H10 42 H10 H21 H21 H 0 1 N N N 0.848 -134.787 18.609 6.613 1.914 -0.439 H21 H10 43 H10 H22 H22 H 0 1 N N N 1.084 -137.283 18.881 7.197 -0.088 0.902 H22 H10 44 H10 H22A H22A H 0 0 N N N 1.876 -136.745 17.360 6.176 1.032 1.837 H22A H10 45 H10 H23 H23 H 0 1 N N N 3.338 -138.389 18.640 5.402 -1.309 2.101 H23 H10 46 H10 H24 H24 H 0 1 N N N 4.360 -137.686 20.882 4.471 -2.505 0.138 H24 H10 47 H10 H24A H24A H 0 0 N N N 2.575 -137.809 21.007 6.201 -2.154 -0.089 H24A H10 48 H10 H25 H25 H 0 1 N N N 4.462 -136.633 17.228 3.748 0.538 2.156 H25 H10 49 H10 H25A H25A H 0 0 N N N 5.448 -136.958 18.697 3.038 -0.933 1.449 H25A H10 50 H10 H26 H26 H 0 1 N N N 2.931 -133.325 18.716 4.250 2.289 -1.090 H26 H10 51 H10 H26A H26A H 0 0 N N N 2.887 -134.349 17.234 4.455 2.420 0.673 H26A H10 52 # 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 H10 C1 O2 SING N N 1 H10 C1 C18 SING N N 2 H10 C1 C25 SING N N 3 H10 C1 C26 SING N N 4 H10 O2 C3 SING N N 5 H10 C3 C4 DOUB Y N 6 H10 C3 C17 SING Y N 7 H10 C4 C5 SING Y N 8 H10 C5 C6 SING N N 9 H10 C5 C15 DOUB Y N 10 H10 C6 C7 TRIP N N 11 H10 C7 C8 SING N N 12 H10 C8 N9 SING N N 13 H10 C8 C14 SING N N 14 H10 N9 C10 SING N N 15 H10 N9 O13 SING N N 16 H10 C10 O11 DOUB N N 17 H10 C10 N12 SING N N 18 H10 C15 C16 SING Y N 19 H10 C16 C17 DOUB Y N 20 H10 C18 C19 SING N N 21 H10 C19 C20 SING N N 22 H10 C19 C24 SING N N 23 H10 C20 C21 SING N N 24 H10 C21 C22 SING N N 25 H10 C21 C26 SING N N 26 H10 C22 C23 SING N N 27 H10 C23 C24 SING N N 28 H10 C23 C25 SING N N 29 H10 C4 H4 SING N N 30 H10 C8 H8 SING N N 31 H10 N12 HN12 SING N N 32 H10 N12 HN1A SING N N 33 H10 O13 HO13 SING N N 34 H10 C14 H14 SING N N 35 H10 C14 H14A SING N N 36 H10 C14 H14B SING N N 37 H10 C15 H15 SING N N 38 H10 C16 H16 SING N N 39 H10 C17 H17 SING N N 40 H10 C18 H18 SING N N 41 H10 C18 H18A SING N N 42 H10 C19 H19 SING N N 43 H10 C20 H20 SING N N 44 H10 C20 H20A SING N N 45 H10 C21 H21 SING N N 46 H10 C22 H22 SING N N 47 H10 C22 H22A SING N N 48 H10 C23 H23 SING N N 49 H10 C24 H24 SING N N 50 H10 C24 H24A SING N N 51 H10 C25 H25 SING N N 52 H10 C25 H25A SING N N 53 H10 C26 H26 SING N N 54 H10 C26 H26A SING N N 55 # 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 H10 SMILES ACDLabs 12.01 "O=C(N)N(O)C(C#Cc4cc(OC12CC3CC(C1)CC(C2)C3)ccc4)C" H10 InChI InChI 1.03 "InChI=1S/C21H26N2O3/c1-14(23(25)20(22)24)5-6-15-3-2-4-19(10-15)26-21-11-16-7-17(12-21)9-18(8-16)13-21/h2-4,10,14,16-18,25H,7-9,11-13H2,1H3,(H2,22,24)/t14-,16-,17+,18-,21-/m1/s1" H10 InChIKey InChI 1.03 PFKKAYHOZBGYNL-YUZRNDJPSA-N H10 SMILES_CANONICAL CACTVS 3.370 "C[C@H](C#Cc1cccc(OC23CC4CC(CC(C4)C2)C3)c1)N(O)C(N)=O" H10 SMILES CACTVS 3.370 "C[CH](C#Cc1cccc(OC23CC4CC(CC(C4)C2)C3)c1)N(O)C(N)=O" H10 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C[C@H](C#Cc1cccc(c1)OC23CC4CC(C2)CC(C4)C3)N(C(=O)N)O" H10 SMILES "OpenEye OEToolkits" 1.7.2 "CC(C#Cc1cccc(c1)OC23CC4CC(C2)CC(C4)C3)N(C(=O)N)O" # 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 H10 "SYSTEMATIC NAME" ACDLabs 12.01 "1-hydroxy-1-[(2R)-4-{3-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yloxy]phenyl}but-3-yn-2-yl]urea" H10 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "1-[(2R)-4-[3-(1-adamantyloxy)phenyl]but-3-yn-2-yl]-1-oxidanyl-urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H10 "Create component" 2011-06-17 RCSB #