data_OHM # _chem_comp.id OHM _chem_comp.name "3-OXO-N-[(3S)-2-OXOPYRROLIDIN-3-YL]DODECANAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H28 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-11-10 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 296.405 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OHM _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 OHM C21 C21 C 0 1 N N N -35.003 17.650 2.772 3.751 3.311 -9.388 C21 OHM 1 OHM C20 C20 C 0 1 N N N -33.458 17.474 2.691 3.937 4.295 -8.243 C20 OHM 2 OHM C19 C19 C 0 1 N N N -32.993 15.985 2.803 3.460 3.703 -6.917 C19 OHM 3 OHM C18 C18 C 0 1 N N N -31.443 15.760 2.586 3.540 4.686 -5.746 C18 OHM 4 OHM C17 C17 C 0 1 N N N -31.070 14.348 1.961 3.130 4.133 -4.378 C17 OHM 5 OHM C16 C16 C 0 1 N N N -29.546 14.108 1.751 3.209 5.169 -3.254 C16 OHM 6 OHM C15 C15 C 0 1 N N N -29.185 12.808 0.995 2.784 4.565 -1.912 C15 OHM 7 OHM C14 C14 C 0 1 N N N -28.928 11.609 1.939 2.815 5.571 -0.755 C14 OHM 8 OHM C13 C13 C 0 1 N N N -27.934 10.526 1.437 2.476 4.979 0.612 C13 OHM 9 OHM C11 C11 C 0 1 N N N -28.650 9.233 0.957 2.469 6.010 1.728 C11 OHM 10 OHM O12 O12 O 0 1 N N N -28.979 8.348 1.737 2.698 7.202 1.527 O12 OHM 11 OHM C10 C10 C 0 1 N N N -28.947 9.113 -0.538 2.156 5.502 3.118 C10 OHM 12 OHM C8 C8 C 0 1 N N N -29.355 7.736 -0.983 1.490 6.528 4.006 C8 OHM 13 OHM O9 O9 O 0 1 N N N -28.529 6.884 -1.285 0.740 7.396 3.567 O9 OHM 14 OHM N7 N7 N 0 1 N N N -30.648 7.544 -1.044 1.815 6.347 5.341 N7 OHM 15 OHM C1 C1 C 0 1 N N S -31.175 6.267 -1.521 1.301 7.171 6.391 C1 OHM 16 OHM C5 C5 C 0 1 N N N -31.392 5.255 -0.423 -0.208 7.047 6.587 C5 OHM 17 OHM C4 C4 C 0 1 N N N -32.654 4.527 -0.915 -0.391 7.339 8.064 C4 OHM 18 OHM N3 N3 N 0 1 N N N -33.417 5.559 -1.638 0.826 6.851 8.653 N3 OHM 19 OHM C2 C2 C 0 1 N N N -32.592 6.542 -1.980 1.857 6.719 7.725 C2 OHM 20 OHM O6 O6 O 0 1 N N N -32.924 7.569 -2.579 3.002 6.356 7.945 O6 OHM 21 OHM H211 1H21 H 0 0 N N N -35.313 17.692 3.827 2.696 3.043 -9.508 H211 OHM 22 OHM H212 2H21 H 0 0 N N N -35.292 18.584 2.268 4.321 2.393 -9.212 H212 OHM 23 OHM H213 3H21 H 0 0 N N N -35.495 16.799 2.279 4.098 3.752 -10.327 H213 OHM 24 OHM H201 1H20 H 0 0 N N N -33.119 17.867 1.721 3.380 5.213 -8.463 H201 OHM 25 OHM H202 2H20 H 0 0 N N N -33.023 18.016 3.544 4.997 4.563 -8.181 H202 OHM 26 OHM H191 1H19 H 0 0 N N N -33.527 15.408 2.034 4.030 2.795 -6.687 H191 OHM 27 OHM H192 2H19 H 0 0 N N N -33.216 15.663 3.831 2.414 3.388 -7.023 H192 OHM 28 OHM H181 1H18 H 0 0 N N N -30.950 15.837 3.566 2.908 5.552 -5.979 H181 OHM 29 OHM H182 2H18 H 0 0 N N N -31.108 16.524 1.869 4.567 5.067 -5.672 H182 OHM 30 OHM H171 1H17 H 0 0 N N N -31.559 14.277 0.978 3.797 3.294 -4.141 H171 OHM 31 OHM H172 2H17 H 0 0 N N N -31.410 13.588 2.681 2.118 3.715 -4.427 H172 OHM 32 OHM H161 1H16 H 0 0 N N N -29.077 14.057 2.744 4.235 5.549 -3.175 H161 OHM 33 OHM H162 2H16 H 0 0 N N N -29.185 14.939 1.128 2.562 6.017 -3.497 H162 OHM 34 OHM H151 1H15 H 0 0 N N N -30.023 12.551 0.331 1.785 4.124 -2.004 H151 OHM 35 OHM H152 2H15 H 0 0 N N N -28.254 12.996 0.440 3.466 3.742 -1.662 H152 OHM 36 OHM H141 1H14 H 0 0 N N N -28.518 12.016 2.875 3.812 6.027 -0.719 H141 OHM 37 OHM H142 2H14 H 0 0 N N N -29.897 11.097 2.033 2.110 6.384 -0.971 H142 OHM 38 OHM H131 1H13 H 0 0 N N N -27.259 10.263 2.265 1.473 4.539 0.581 H131 OHM 39 OHM H132 2H13 H 0 0 N N N -27.389 10.945 0.578 3.175 4.176 0.866 H132 OHM 40 OHM H101 1H10 H 0 0 N N N -28.034 9.388 -1.086 1.490 4.637 3.028 H101 OHM 41 OHM H102 2H10 H 0 0 N N N -29.799 9.778 -0.745 3.086 5.148 3.576 H102 OHM 42 OHM HN7 HN7 H 0 1 N N N -31.275 8.271 -0.764 2.448 5.592 5.586 HN7 OHM 43 OHM H1 H1 H 0 1 N N N -30.462 5.885 -2.266 1.604 8.208 6.210 H1 OHM 44 OHM H51 1H5 H 0 1 N N N -30.536 4.573 -0.313 -0.543 6.025 6.365 H51 OHM 45 OHM H52 2H5 H 0 1 N N N -31.499 5.701 0.577 -0.778 7.727 5.947 H52 OHM 46 OHM H41 1H4 H 0 1 N N N -33.233 4.123 -0.072 -0.460 8.413 8.265 H41 OHM 47 OHM H42 2H4 H 0 1 N N N -32.414 3.663 -1.553 -1.251 6.824 8.497 H42 OHM 48 OHM HN3 HN3 H 0 1 N N N -34.396 5.525 -1.839 0.937 6.656 9.643 HN3 OHM 49 # 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 OHM C21 C20 SING N N 1 OHM C21 H211 SING N N 2 OHM C21 H212 SING N N 3 OHM C21 H213 SING N N 4 OHM C20 C19 SING N N 5 OHM C20 H201 SING N N 6 OHM C20 H202 SING N N 7 OHM C19 C18 SING N N 8 OHM C19 H191 SING N N 9 OHM C19 H192 SING N N 10 OHM C18 C17 SING N N 11 OHM C18 H181 SING N N 12 OHM C18 H182 SING N N 13 OHM C17 C16 SING N N 14 OHM C17 H171 SING N N 15 OHM C17 H172 SING N N 16 OHM C16 C15 SING N N 17 OHM C16 H161 SING N N 18 OHM C16 H162 SING N N 19 OHM C15 C14 SING N N 20 OHM C15 H151 SING N N 21 OHM C15 H152 SING N N 22 OHM C14 C13 SING N N 23 OHM C14 H141 SING N N 24 OHM C14 H142 SING N N 25 OHM C13 C11 SING N N 26 OHM C13 H131 SING N N 27 OHM C13 H132 SING N N 28 OHM C11 C10 SING N N 29 OHM C11 O12 DOUB N N 30 OHM C10 C8 SING N N 31 OHM C10 H101 SING N N 32 OHM C10 H102 SING N N 33 OHM C8 O9 DOUB N N 34 OHM C8 N7 SING N N 35 OHM N7 C1 SING N N 36 OHM N7 HN7 SING N N 37 OHM C1 C2 SING N N 38 OHM C1 C5 SING N N 39 OHM C1 H1 SING N N 40 OHM C5 C4 SING N N 41 OHM C5 H51 SING N N 42 OHM C5 H52 SING N N 43 OHM C4 N3 SING N N 44 OHM C4 H41 SING N N 45 OHM C4 H42 SING N N 46 OHM N3 C2 SING N N 47 OHM N3 HN3 SING N N 48 OHM C2 O6 DOUB N N 49 # 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 OHM SMILES ACDLabs 10.04 "O=C1NCCC1NC(=O)CC(=O)CCCCCCCCC" OHM SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCC(=O)CC(=O)N[C@H]1CCNC1=O" OHM SMILES CACTVS 3.341 "CCCCCCCCCC(=O)CC(=O)N[CH]1CCNC1=O" OHM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCC(=O)CC(=O)N[C@H]1CCNC1=O" OHM SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCC(=O)CC(=O)NC1CCNC1=O" OHM InChI InChI 1.03 "InChI=1S/C16H28N2O3/c1-2-3-4-5-6-7-8-9-13(19)12-15(20)18-14-10-11-17-16(14)21/h14H,2-12H2,1H3,(H,17,21)(H,18,20)/t14-/m0/s1" OHM InChIKey InChI 1.03 VEYZCVBECUYIJZ-AWEZNQCLSA-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 OHM "SYSTEMATIC NAME" ACDLabs 10.04 "3-oxo-N-[(3S)-2-oxopyrrolidin-3-yl]dodecanamide" OHM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-oxo-N-[(3S)-2-oxopyrrolidin-3-yl]dodecanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OHM "Create component" 2006-11-10 RCSB OHM "Modify descriptor" 2011-06-04 RCSB #