data_A1BDH
# 
_chem_comp.id                                    A1BDH 
_chem_comp.name                                  "N-[(1-hydroxycyclopentyl)methyl]acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H15 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-15 
_chem_comp.pdbx_modified_date                    2024-10-25 
_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                        157.210 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BDH 
_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        7HKQ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1BDH C4  C1  C 0 1 N N N N N N 6.640 -39.023 -22.050 -1.320 1.069  0.524  C4  A1BDH 1  
A1BDH C5  C2  C 0 1 N N N N N N 6.480 -39.091 -20.536 -2.828 1.013  0.828  C5  A1BDH 2  
A1BDH C6  C3  C 0 1 N N N N N N 5.249 -38.278 -20.178 -3.359 -0.286 0.188  C6  A1BDH 3  
A1BDH C7  C4  C 0 1 N N N N N N 4.777 -37.621 -21.461 -2.111 -1.197 0.086  C7  A1BDH 4  
A1BDH N   N1  N 0 1 N N N N N N 4.825 -40.617 -23.841 1.410  0.257  -0.142 N   A1BDH 5  
A1BDH C   C5  C 0 1 N N N N N N 4.057 -42.488 -22.534 3.761  1.027  -0.123 C   A1BDH 6  
A1BDH O   O1  O 0 1 N N N N N N 4.892 -42.652 -24.765 3.008  -1.088 0.606  O   A1BDH 7  
A1BDH C1  C6  C 0 1 N N N N N N 4.621 -41.933 -23.808 2.701  -0.011 0.140  C1  A1BDH 8  
A1BDH C2  C7  C 0 1 N N N N N N 4.300 -39.660 -22.881 0.379  -0.752 0.114  C2  A1BDH 9  
A1BDH C3  C8  C 0 1 N N N N N N 5.284 -38.537 -22.575 -0.988 -0.198 -0.291 C3  A1BDH 10 
A1BDH O1  O2  O 0 1 N N N N N N 5.477 -37.756 -23.764 -1.018 0.083  -1.691 O1  A1BDH 11 
A1BDH H7  H1  H 0 1 N N N N N N 6.878 -40.016 -22.458 -1.090 1.960  -0.060 H7  A1BDH 12 
A1BDH H8  H2  H 0 1 N N N N N N 7.436 -38.314 -22.323 -0.752 1.076  1.454  H8  A1BDH 13 
A1BDH H9  H3  H 0 1 N N N N N N 6.348 -40.136 -20.218 -2.991 0.992  1.906  H9  A1BDH 14 
A1BDH H10 H4  H 0 1 N N N N N N 7.368 -38.667 -20.044 -3.329 1.877  0.391  H10 A1BDH 15 
A1BDH H11 H5  H 0 1 N N N N N N 4.463 -38.935 -19.777 -4.115 -0.744 0.825  H11 A1BDH 16 
A1BDH H12 H6  H 0 1 N N N N N N 5.504 -37.512 -19.431 -3.766 -0.084 -0.803 H12 A1BDH 17 
A1BDH H13 H7  H 0 1 N N N N N N 3.679 -37.555 -21.482 -1.900 -1.672 1.044  H13 A1BDH 18 
A1BDH H14 H8  H 0 1 N N N N N N 5.207 -36.613 -21.562 -2.241 -1.944 -0.697 H14 A1BDH 19 
A1BDH H3  H9  H 0 1 N N N N N N 5.385 -40.258 -24.587 1.164  1.118  -0.514 H3  A1BDH 20 
A1BDH H2  H10 H 0 1 N N N N N N 3.946 -43.578 -22.626 3.298  1.922  -0.538 H2  A1BDH 21 
A1BDH H   H11 H 0 1 N N N N N N 4.738 -42.258 -21.701 4.263  1.278  0.811  H   A1BDH 22 
A1BDH H1  H12 H 0 1 N N N N N N 3.074 -42.034 -22.340 4.488  0.631  -0.832 H1  A1BDH 23 
A1BDH H5  H13 H 0 1 N N N N N N 3.379 -39.220 -23.290 0.595  -1.648 -0.468 H5  A1BDH 24 
A1BDH H4  H14 H 0 1 N N N N N N 4.069 -40.190 -21.945 0.371  -1.001 1.176  H4  A1BDH 25 
A1BDH H6  H15 H 0 1 N N N N N N 6.089 -37.052 -23.585 -0.336 0.703  -1.983 H6  A1BDH 26 
# 
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 
A1BDH C  C1  SING N N 1  
A1BDH C1 O   DOUB N N 2  
A1BDH N  C1  SING N N 3  
A1BDH C2 N   SING N N 4  
A1BDH C3 C2  SING N N 5  
A1BDH O1 C3  SING N N 6  
A1BDH C3 C4  SING N N 7  
A1BDH C4 C5  SING N N 8  
A1BDH C5 C6  SING N N 9  
A1BDH C6 C7  SING N N 10 
A1BDH C7 C3  SING N N 11 
A1BDH C4 H7  SING N N 12 
A1BDH C4 H8  SING N N 13 
A1BDH C5 H9  SING N N 14 
A1BDH C5 H10 SING N N 15 
A1BDH C6 H11 SING N N 16 
A1BDH C6 H12 SING N N 17 
A1BDH C7 H13 SING N N 18 
A1BDH C7 H14 SING N N 19 
A1BDH N  H3  SING N N 20 
A1BDH C  H2  SING N N 21 
A1BDH C  H   SING N N 22 
A1BDH C  H1  SING N N 23 
A1BDH C2 H5  SING N N 24 
A1BDH C2 H4  SING N N 25 
A1BDH O1 H6  SING N N 26 
# 
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 
A1BDH SMILES           ACDLabs              14.52   "OC1(CNC(C)=O)CCCC1"                                                   
A1BDH InChI            InChI                1.06    "InChI=1S/C8H15NO2/c1-7(10)9-6-8(11)4-2-3-5-8/h11H,2-6H2,1H3,(H,9,10)" 
A1BDH InChIKey         InChI                1.06    IIFWACAPYZGELU-UHFFFAOYSA-N                                            
A1BDH SMILES_CANONICAL CACTVS               3.385   "CC(=O)NCC1(O)CCCC1"                                                   
A1BDH SMILES           CACTVS               3.385   "CC(=O)NCC1(O)CCCC1"                                                   
A1BDH SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(=O)NCC1(CCCC1)O"                                                   
A1BDH SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(=O)NCC1(CCCC1)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 
A1BDH "SYSTEMATIC NAME" ACDLabs              14.52   "N-[(1-hydroxycyclopentyl)methyl]acetamide"      
A1BDH "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[(1-oxidanylcyclopentyl)methyl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BDH "Create component" 2024-10-15 RCSB 
A1BDH "Initial release"  2024-10-30 RCSB 
# 
