data_ELL
# 
_chem_comp.id                                    ELL 
_chem_comp.name                                  "(2S)-2-azanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propanal" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H12 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2020-01-14 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        156.182 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ELL 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_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                  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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
ELL OAD OAD O 0 1 N N N N N N ? ? ? 1.868  2.016  -0.066 OAD ELL 1  
ELL CD2 CD2 C 0 1 N N N N N N ? ? ? 1.908  0.804  -0.068 CD2 ELL 2  
ELL NAH NAH N 0 1 N N N N N N ? ? ? 3.006  0.070  0.186  NAH ELL 3  
ELL CAE CAE C 0 1 N N N N N N ? ? ? 2.718  -1.367 0.100  CAE ELL 4  
ELL CD1 CD1 C 0 1 N N N N N N ? ? ? 1.179  -1.484 0.177  CD1 ELL 5  
ELL CG  CG  C 0 1 N N S N N N ? ? ? 0.731  -0.102 -0.352 CG  ELL 6  
ELL CB  CB  C 0 1 N N N N N N ? ? ? -0.509 0.379  0.406  CB  ELL 7  
ELL CA  CA  C 0 1 N N S Y N N ? ? ? -1.716 -0.469 -0.001 CA  ELL 8  
ELL N   N   N 0 1 N N N Y Y N ? ? ? -2.021 -0.238 -1.419 N   ELL 9  
ELL C   C   C 0 1 N N N Y N Y ? ? ? -2.907 -0.083 0.838  C   ELL 10 
ELL O   O   O 0 1 N N N Y N Y ? ? ? -3.906 0.341  0.309  O   ELL 11 
ELL H1  H1  H 0 1 N N N N N N ? ? ? 3.876  0.442  0.399  H1  ELL 12 
ELL H9  H2  H 0 1 N N N N N N ? ? ? 3.079  -1.768 -0.847 H2  ELL 13 
ELL H3  H3  H 0 1 N N N N N N ? ? ? 3.179  -1.895 0.935  H3  ELL 14 
ELL H4  H4  H 0 1 N N N N N N ? ? ? 0.816  -2.285 -0.467 H4  ELL 15 
ELL H5  H5  H 0 1 N N N N N N ? ? ? 0.851  -1.634 1.206  H5  ELL 16 
ELL H6  H6  H 0 1 N N N N N N ? ? ? 0.532  -0.146 -1.422 H6  ELL 17 
ELL H7  H7  H 0 1 N N N N N N ? ? ? -0.341 0.280  1.478  H7  ELL 18 
ELL H8  H8  H 0 1 N N N N N N ? ? ? -0.701 1.424  0.162  H8  ELL 19 
ELL HA  H9  H 0 1 N N N Y N N ? ? ? -1.488 -1.524 0.155  H9  ELL 20 
ELL H   H10 H 0 1 N N N Y Y N ? ? ? -2.773 -0.835 -1.729 H10 ELL 21 
ELL H2  H11 H 0 1 N Y N Y Y N ? ? ? -2.235 0.733  -1.590 H11 ELL 22 
ELL H13 H13 H 0 1 N Y N Y N Y ? ? ? -2.866 -0.185 1.912  H13 ELL 23 
# 
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 
ELL CAE NAH SING N N 1  
ELL CAE CD1 SING N N 2  
ELL NAH CD2 SING N N 3  
ELL CD1 CG  SING N N 4  
ELL CD2 CG  SING N N 5  
ELL CD2 OAD DOUB N N 6  
ELL CG  CB  SING N N 7  
ELL O   C   DOUB N N 8  
ELL CB  CA  SING N N 9  
ELL CA  C   SING N N 10 
ELL CA  N   SING N N 11 
ELL NAH H1  SING N N 12 
ELL CAE H9  SING N N 13 
ELL CAE H3  SING N N 14 
ELL CD1 H4  SING N N 15 
ELL CD1 H5  SING N N 16 
ELL CG  H6  SING N N 17 
ELL CB  H7  SING N N 18 
ELL CB  H8  SING N N 19 
ELL CA  HA  SING N N 20 
ELL N   H   SING N N 21 
ELL N   H2  SING N N 22 
ELL C   H13 SING N N 23 
# 
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 
ELL InChI            InChI                1.03  "InChI=1S/C7H12N2O2/c8-6(4-10)3-5-1-2-9-7(5)11/h4-6H,1-3,8H2,(H,9,11)/t5-,6-/m0/s1" 
ELL InChIKey         InChI                1.03  SWYZRJLGDPTHSU-WDSKDSINSA-N                                                         
ELL SMILES_CANONICAL CACTVS               3.385 "N[C@@H](C[C@@H]1CCNC1=O)C=O"                                                       
ELL SMILES           CACTVS               3.385 "N[CH](C[CH]1CCNC1=O)C=O"                                                           
ELL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CNC(=O)[C@@H]1C[C@@H](C=O)N"                                                     
ELL SMILES           "OpenEye OEToolkits" 2.0.7 "C1CNC(=O)C1CC(C=O)N"                                                               
# 
_pdbx_chem_comp_identifier.comp_id           ELL 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{S})-2-azanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propanal" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ELL "Create component" 2020-01-14 PDBJ 
ELL "Initial release"  2020-04-29 RCSB 
ELL "Modify backbone"  2023-11-03 PDBE 
#