data_UOC # _chem_comp.id UOC _chem_comp.name undecan-2-one _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H22 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-11-12 _chem_comp.pdbx_modified_date 2011-06-04 _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 170.292 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UOC _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 3F5O _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 UOC CCG CCG C 0 1 N N N 16.505 6.754 15.011 6.672 -0.246 0.001 CCG UOC 1 UOC CCF CCF C 0 1 N N N 17.065 5.726 14.042 5.382 0.577 -0.002 CCF UOC 2 UOC CCE CCE C 0 1 N N N 18.275 5.028 14.640 4.176 -0.364 0.001 CCE UOC 3 UOC CCD CCD C 0 1 N N N 19.362 4.633 13.619 2.886 0.459 -0.001 CCD UOC 4 UOC CCC CCC C 0 1 N N N 20.676 5.462 13.761 1.680 -0.483 0.001 CCC UOC 5 UOC CCB CCB C 0 1 N N N 21.949 4.637 13.411 0.391 0.340 -0.001 CCB UOC 6 UOC CCA CCA C 0 1 N N N 22.852 5.393 12.499 -0.815 -0.601 0.002 CCA UOC 7 UOC CBZ CBZ C 0 1 N N N 23.442 6.562 13.269 -2.105 0.222 -0.001 CBZ UOC 8 UOC CBY CBY C 0 1 N N N 22.717 7.893 13.107 -3.311 -0.720 0.002 CBY UOC 9 UOC CBX CBX C 0 1 N N N 23.516 8.967 13.894 -4.581 0.091 -0.000 CBX UOC 10 UOC OCH OCH O 0 1 N N N 23.855 8.705 15.033 -4.528 1.298 -0.004 OCH UOC 11 UOC CBW CBW C 0 1 N N N 23.800 10.348 13.332 -5.919 -0.603 0.002 CBW UOC 12 UOC HCG HCG H 0 1 N N N 16.370 6.291 16.000 6.701 -0.872 0.892 HCG UOC 13 UOC HCGA HCGA H 0 0 N N N 17.205 7.598 15.094 6.701 -0.877 -0.887 HCGA UOC 14 UOC HCGB HCGB H 0 0 N N N 15.535 7.117 14.640 7.531 0.425 -0.001 HCGB UOC 15 UOC HCF HCF H 0 1 N N N 16.289 4.977 13.825 5.352 1.208 0.886 HCF UOC 16 UOC HCFA HCFA H 0 0 N N N 17.372 6.239 13.119 5.352 1.203 -0.893 HCFA UOC 17 UOC HCE HCE H 0 1 N N N 18.732 5.714 15.368 4.206 -0.996 -0.887 HCE UOC 18 UOC HCEA HCEA H 0 0 N N N 17.908 4.091 15.085 4.206 -0.990 0.893 HCEA UOC 19 UOC HCD HCD H 0 1 N N N 19.607 3.572 13.772 2.856 1.090 0.887 HCD UOC 20 UOC HCDA HCDA H 0 0 N N N 18.956 4.832 12.616 2.856 1.085 -0.893 HCDA UOC 21 UOC HCC HCC H 0 1 N N N 20.620 6.321 13.076 1.710 -1.114 -0.887 HCC UOC 22 UOC HCCA HCCA H 0 0 N N N 20.760 5.776 14.812 1.710 -1.109 0.893 HCCA UOC 23 UOC HCB HCB H 0 1 N N N 22.492 4.410 14.340 0.361 0.972 0.887 HCB UOC 24 UOC HCBA HCBA H 0 0 N N N 21.636 3.713 12.903 0.361 0.966 -0.893 HCBA UOC 25 UOC HCA HCA H 0 1 N N N 23.659 4.735 12.143 -0.785 -1.232 -0.886 HCA UOC 26 UOC HCAA HCAA H 0 0 N N N 22.288 5.760 11.629 -0.785 -1.227 0.894 HCAA UOC 27 UOC HBZ HBZ H 0 1 N N N 23.416 6.300 14.337 -2.135 0.853 0.887 HBZ UOC 28 UOC HBZA HBZA H 0 0 N N N 24.452 6.715 12.862 -2.135 0.848 -0.892 HBZA UOC 29 UOC HBY HBY H 0 1 N N N 22.665 8.167 12.043 -3.281 -1.351 -0.886 HBY UOC 30 UOC HBYA HBYA H 0 0 N N N 21.690 7.820 13.493 -3.281 -1.345 0.894 HBYA UOC 31 UOC HBW HBW H 0 1 N N N 23.869 11.073 14.156 -5.767 -1.683 0.005 HBW UOC 32 UOC HBWA HBWA H 0 0 N N N 24.751 10.330 12.779 -6.478 -0.312 0.891 HBWA UOC 33 UOC HBWB HBWB H 0 0 N N N 22.986 10.642 12.653 -6.478 -0.317 -0.889 HBWB UOC 34 # 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 UOC CCG CCF SING N N 1 UOC CCF CCE SING N N 2 UOC CCE CCD SING N N 3 UOC CCD CCC SING N N 4 UOC CCC CCB SING N N 5 UOC CCB CCA SING N N 6 UOC CCA CBZ SING N N 7 UOC CBZ CBY SING N N 8 UOC CBY CBX SING N N 9 UOC CBX OCH DOUB N N 10 UOC CBX CBW SING N N 11 UOC CCG HCG SING N N 12 UOC CCG HCGA SING N N 13 UOC CCG HCGB SING N N 14 UOC CCF HCF SING N N 15 UOC CCF HCFA SING N N 16 UOC CCE HCE SING N N 17 UOC CCE HCEA SING N N 18 UOC CCD HCD SING N N 19 UOC CCD HCDA SING N N 20 UOC CCC HCC SING N N 21 UOC CCC HCCA SING N N 22 UOC CCB HCB SING N N 23 UOC CCB HCBA SING N N 24 UOC CCA HCA SING N N 25 UOC CCA HCAA SING N N 26 UOC CBZ HBZ SING N N 27 UOC CBZ HBZA SING N N 28 UOC CBY HBY SING N N 29 UOC CBY HBYA SING N N 30 UOC CBW HBW SING N N 31 UOC CBW HBWA SING N N 32 UOC CBW HBWB 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 UOC SMILES ACDLabs 10.04 "O=C(CCCCCCCCC)C" UOC SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCC(C)=O" UOC SMILES CACTVS 3.341 "CCCCCCCCCC(C)=O" UOC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCC(=O)C" UOC SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCC(=O)C" UOC InChI InChI 1.03 "InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3" UOC InChIKey InChI 1.03 KYWIYKKSMDLRDC-UHFFFAOYSA-N # 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 UOC "SYSTEMATIC NAME" ACDLabs 10.04 undecan-2-one UOC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 undecan-2-one # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UOC "Create component" 2008-11-12 PDBJ UOC "Modify descriptor" 2011-06-04 RCSB #