data_OPY # _chem_comp.id OPY _chem_comp.name "(3S)-4-oxo-4-piperidin-1-ylbutane-1,3-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H19 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms GSK237826A _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-05-17 _chem_comp.pdbx_modified_date 2020-06-17 _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 185.267 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OPY _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 3N0T _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 OPY C C C 0 1 N N N -18.219 32.723 -17.687 -0.031 1.028 0.079 C OPY 1 OPY N N N 0 1 N N N -16.366 33.142 -19.209 1.964 1.649 -1.162 N OPY 2 OPY O O O 0 1 N N N -18.815 33.492 -18.438 -0.121 2.196 0.395 O OPY 3 OPY CA CA C 0 1 N N S -16.727 32.482 -17.942 1.226 0.520 -0.580 CA OPY 4 OPY CB CB C 0 1 N N N -15.876 33.062 -16.804 2.101 -0.179 0.463 CB OPY 5 OPY NAA NAA N 0 1 N N N -15.309 35.069 -15.496 4.156 -1.473 0.774 NAA OPY 6 OPY CAD CAD C 0 1 N N N -16.262 34.517 -16.465 3.316 -0.802 -0.227 CAD OPY 7 OPY CAE CAE C 0 1 N N N -20.438 30.338 -14.987 -3.454 -1.229 -0.166 CAE OPY 8 OPY CAF CAF C 0 1 N N N -21.161 31.182 -16.015 -3.481 0.279 0.095 CAF OPY 9 OPY CAG CAG C 0 1 N N N -19.076 29.906 -15.545 -2.172 -1.596 -0.916 CAG OPY 10 OPY CAI CAI C 0 1 N N N -20.335 32.383 -16.497 -2.282 0.663 0.969 CAI OPY 11 OPY CAJ CAJ C 0 1 N N N -18.197 31.133 -15.796 -0.959 -1.233 -0.054 CAJ OPY 12 OPY NAM NAM N 0 1 N N N -18.889 32.088 -16.703 -1.053 0.184 0.322 NAM OPY 13 OPY HN HN H 0 1 N N N -15.394 32.997 -19.396 2.219 2.319 -0.452 HN OPY 14 OPY HNA HNA H 0 1 N N N -16.910 32.754 -19.953 2.778 1.328 -1.665 HNA OPY 15 OPY HA HA H 0 1 N N N -16.536 31.400 -17.995 0.963 -0.187 -1.367 HA OPY 16 OPY HB HB H 0 1 N N N -16.024 32.443 -15.907 2.437 0.549 1.202 HB OPY 17 OPY HBA HBA H 0 1 N N N -14.820 33.044 -17.113 1.524 -0.959 0.958 HBA OPY 18 OPY HNAA HNAA H 0 0 N N N -15.562 36.012 -15.279 3.626 -2.158 1.291 HNAA OPY 19 OPY HNAB HNAB H 0 0 N N N -15.326 34.519 -14.661 4.966 -1.893 0.343 HNAB OPY 20 OPY HAD HAD H 0 1 N N N -16.242 35.123 -17.383 2.980 -1.530 -0.966 HAD OPY 21 OPY HADA HADA H 0 0 N N N -17.274 34.535 -16.033 3.894 -0.022 -0.722 HADA OPY 22 OPY HAE HAE H 0 1 N N N -20.288 30.926 -14.070 -3.484 -1.762 0.784 HAE OPY 23 OPY HAEA HAEA H 0 0 N N N -21.039 29.446 -14.757 -4.320 -1.509 -0.767 HAEA OPY 24 OPY HAF HAF H 0 1 N N N -21.387 30.548 -16.885 -3.426 0.813 -0.853 HAF OPY 25 OPY HAFA HAFA H 0 0 N N N -22.088 31.561 -15.560 -4.405 0.543 0.609 HAFA OPY 26 OPY HAG HAG H 0 1 N N N -18.579 29.246 -14.819 -2.165 -2.666 -1.122 HAG OPY 27 OPY HAGA HAGA H 0 0 N N N -19.226 29.367 -16.492 -2.130 -1.044 -1.855 HAGA OPY 28 OPY HAI HAI H 0 1 N N N -20.752 32.717 -17.458 -2.240 1.747 1.075 HAI OPY 29 OPY HAIA HAIA H 0 0 N N N -20.414 33.175 -15.737 -2.384 0.203 1.951 HAIA OPY 30 OPY HAJ HAJ H 0 1 N N N -17.989 31.631 -14.837 -0.951 -1.850 0.844 HAJ OPY 31 OPY HAJA HAJA H 0 0 N N N -17.253 30.812 -16.261 -0.044 -1.402 -0.621 HAJA OPY 32 # # 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 OPY O C DOUB N N 1 OPY CA C SING N N 2 OPY C NAM SING N N 3 OPY N CA SING N N 4 OPY N HN SING N N 5 OPY N HNA SING N N 6 OPY CA CB SING N N 7 OPY CA HA SING N N 8 OPY CB CAD SING N N 9 OPY CB HB SING N N 10 OPY CB HBA SING N N 11 OPY CAD NAA SING N N 12 OPY NAA HNAA SING N N 13 OPY NAA HNAB SING N N 14 OPY CAD HAD SING N N 15 OPY CAD HADA SING N N 16 OPY CAF CAE SING N N 17 OPY CAG CAE SING N N 18 OPY CAE HAE SING N N 19 OPY CAE HAEA SING N N 20 OPY CAI CAF SING N N 21 OPY CAF HAF SING N N 22 OPY CAF HAFA SING N N 23 OPY CAJ CAG SING N N 24 OPY CAG HAG SING N N 25 OPY CAG HAGA SING N N 26 OPY NAM CAI SING N N 27 OPY CAI HAI SING N N 28 OPY CAI HAIA SING N N 29 OPY NAM CAJ SING N N 30 OPY CAJ HAJ SING N N 31 OPY CAJ HAJA SING N N 32 # # 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 OPY SMILES ACDLabs 12.01 "O=C(N1CCCCC1)C(N)CCN" OPY SMILES_CANONICAL CACTVS 3.370 "NCC[C@H](N)C(=O)N1CCCCC1" OPY SMILES CACTVS 3.370 "NCC[CH](N)C(=O)N1CCCCC1" OPY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C1CCN(CC1)C(=O)[C@H](CCN)N" OPY SMILES "OpenEye OEToolkits" 1.7.0 "C1CCN(CC1)C(=O)C(CCN)N" OPY InChI InChI 1.03 "InChI=1S/C9H19N3O/c10-5-4-8(11)9(13)12-6-2-1-3-7-12/h8H,1-7,10-11H2/t8-/m0/s1" OPY InChIKey InChI 1.03 RKBKYSFKXFKBBM-QMMMGPOBSA-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 OPY "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2,4-diamino-1-(piperidin-1-yl)butan-1-one" OPY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2,4-bis(azanyl)-1-piperidin-1-yl-butan-1-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 OPY "Create component" 2010-05-17 RCSB OPY "Modify descriptor" 2011-06-04 RCSB OPY "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id OPY _pdbx_chem_comp_synonyms.name GSK237826A _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##