data_24M
# 
_chem_comp.id                                    24M 
_chem_comp.name                                  "(1R,2R)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]cyclopentanecarboxylic acid" 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H23 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-02-15 
_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                        229.316 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     24M 
_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        1YM4 
_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.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 
24M N    N1   N 0 1 N N N Y Y N 29.606 5.986 9.635  -1.594 1.293  0.873  N1   24M 1  
24M CA   C3   C 0 1 N N S Y N N 30.869 5.275 9.509  -1.539 -0.023 0.223  C3   24M 2  
24M C5   C5   C 0 1 N N S Y N N 31.095 4.690 8.095  -0.266 -0.123 -0.621 C5   24M 3  
24M O7   O7   O 0 1 N N N N N N 30.088 3.735 7.743  -0.275 0.901  -1.618 O7   24M 4  
24M C9   C9   C 0 1 N N R Y N N 31.139 5.759 7.024  0.958  0.053  0.280  C9   24M 5  
24M C11  C11  C 0 1 N N R Y N N 31.675 5.019 5.756  2.246  -0.045 -0.556 C11  24M 6  
24M C13  C13  C 0 1 N N N N N N 30.820 5.483 4.582  2.976  1.305  -0.401 C13  24M 7  
24M C16  C16  C 0 1 N N N N N N 29.450 5.841 5.184  2.442  1.874  0.937  C16  24M 8  
24M C19  C19  C 0 1 N N N N N N 29.689 6.185 6.682  0.950  1.459  0.914  C19  24M 9  
24M C    C22  C 0 1 N N N Y N Y 33.146 5.288 5.536  3.113  -1.163 -0.039 C22  24M 10 
24M O    O23  O 0 1 N N N Y N Y 33.608 6.391 5.778  2.749  -1.824 0.905  O23  24M 11 
24M C36  C36  C 0 1 N N N N N N 30.951 4.170 10.595 -2.763 -0.199 -0.678 C36  24M 12 
24M C39  C39  C 0 1 N N N N N N 30.928 4.845 11.980 -4.029 -0.228 0.182  C39  24M 13 
24M C41  C41  C 0 1 N N N N N N 32.286 5.539 12.234 -5.260 -0.257 -0.725 C41  24M 14 
24M C45  C45  C 0 1 N N N N N N 30.667 3.800 13.091 -4.016 -1.477 1.066  C45  24M 15 
24M H    HN1  H 0 1 N N N Y Y N 29.514 6.341 10.565 -1.712 2.028  0.192  HN1  24M 16 
24M HA   H3   H 0 1 N N N Y N N 31.679 6.003 9.663  -1.532 -0.804 0.984  H3   24M 17 
24M H5   H5   H 0 1 N N N Y N N 32.075 4.192 8.142  -0.226 -1.099 -1.103 H5   24M 18 
24M HO7  HO7  H 0 1 N N N N N N 30.260 3.399 6.871  -0.311 1.798  -1.260 HO7  24M 19 
24M H9   H9   H 0 1 N N N Y N N 31.737 6.628 7.336  0.960  -0.709 1.059  H9   24M 20 
24M H11  H11  H 0 1 N N N Y N N 31.596 3.928 5.875  1.999  -0.218 -1.604 H11  24M 21 
24M H131 H131 H 0 0 N N N N N N 31.272 6.358 4.092  4.054  1.152  -0.348 H131 24M 22 
24M H132 H132 H 0 0 N N N N N N 30.720 4.684 3.832  2.724  1.972  -1.226 H132 24M 23 
24M H161 H161 H 0 0 N N N N N N 29.016 6.704 4.658  2.957  1.418  1.783  H161 24M 24 
24M H162 H162 H 0 0 N N N N N N 28.759 4.990 5.093  2.541  2.959  0.963  H162 24M 25 
24M H191 H191 H 0 0 N N N N N N 28.973 5.642 7.316  0.371  2.151  0.302  H191 24M 26 
24M H192 H192 H 0 0 N N N N N N 29.560 7.264 6.850  0.549  1.419  1.927  H192 24M 27 
24M H361 H361 H 0 0 N N N N N N 30.094 3.488 10.498 -2.820 0.633  -1.380 H361 24M 28 
24M H362 H362 H 0 0 N N N N N N 31.882 3.597 10.475 -2.677 -1.135 -1.229 H362 24M 29 
24M H39  H39  H 0 1 N N N N N N 30.117 5.588 11.999 -4.061 0.661  0.811  H39  24M 30 
24M H411 H411 H 0 0 N N N N N N 32.272 6.022 13.222 -5.224 -1.143 -1.360 H411 24M 31 
24M H412 H412 H 0 0 N N N N N N 33.092 4.791 12.203 -6.162 -0.286 -0.113 H412 24M 32 
24M H413 H413 H 0 0 N N N N N N 32.460 6.298 11.457 -5.274 0.637  -1.349 H413 24M 33 
24M H451 H451 H 0 0 N N N N N N 30.654 4.301 14.070 -3.139 -1.457 1.712  H451 24M 34 
24M H452 H452 H 0 0 N N N N N N 29.696 3.313 12.916 -4.918 -1.498 1.678  H452 24M 35 
24M H453 H453 H 0 0 N N N N N N 31.465 3.043 13.077 -3.984 -2.367 0.437  H453 24M 36 
24M H2   H2   H 0 1 N Y N Y Y N 29.585 6.746 8.985  -2.325 1.323  1.567  H2   24M 37 
24M OXT  OXT  O 0 1 N Y N Y N Y ?      ?     ?      4.291  -1.425 -0.626 OXT  24M 38 
24M HXT  HXT  H 0 1 N Y N Y N Y ?      ?     ?      4.813  -2.152 -0.259 HXT  24M 39 
# 
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 
24M N   CA   SING N N 1  
24M N   H    SING N N 2  
24M CA  C5   SING N N 3  
24M CA  C36  SING N N 4  
24M CA  HA   SING N N 5  
24M C5  O7   SING N N 6  
24M C5  C9   SING N N 7  
24M C5  H5   SING N N 8  
24M O7  HO7  SING N N 9  
24M C9  C11  SING N N 10 
24M C9  C19  SING N N 11 
24M C9  H9   SING N N 12 
24M C11 C13  SING N N 13 
24M C11 C    SING N N 14 
24M C11 H11  SING N N 15 
24M C13 C16  SING N N 16 
24M C13 H131 SING N N 17 
24M C13 H132 SING N N 18 
24M C16 C19  SING N N 19 
24M C16 H161 SING N N 20 
24M C16 H162 SING N N 21 
24M C19 H191 SING N N 22 
24M C19 H192 SING N N 23 
24M C   O    DOUB N N 24 
24M C36 C39  SING N N 25 
24M C36 H361 SING N N 26 
24M C36 H362 SING N N 27 
24M C39 C41  SING N N 28 
24M C39 C45  SING N N 29 
24M C39 H39  SING N N 30 
24M C41 H411 SING N N 31 
24M C41 H412 SING N N 32 
24M C41 H413 SING N N 33 
24M C45 H451 SING N N 34 
24M C45 H452 SING N N 35 
24M C45 H453 SING N N 36 
24M N   H2   SING N N 37 
24M C   OXT  SING N N 38 
24M OXT HXT  SING N N 39 
# 
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 
24M SMILES           ACDLabs              12.01 "O=C(O)C1CCCC1C(O)C(N)CC(C)C"                                                                                          
24M SMILES_CANONICAL CACTVS               3.370 "CC(C)C[C@H](N)[C@@H](O)[C@@H]1CCC[C@H]1C(O)=O"                                                                        
24M SMILES           CACTVS               3.370 "CC(C)C[CH](N)[CH](O)[CH]1CCC[CH]1C(O)=O"                                                                              
24M SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)C[C@@H]([C@H]([C@@H]1CCC[C@H]1C(=O)O)O)N"                                                                        
24M SMILES           "OpenEye OEToolkits" 1.7.0 "CC(C)CC(C(C1CCCC1C(=O)O)O)N"                                                                                          
24M InChI            InChI                1.03  "InChI=1S/C12H23NO3/c1-7(2)6-10(13)11(14)8-4-3-5-9(8)12(15)16/h7-11,14H,3-6,13H2,1-2H3,(H,15,16)/t8-,9-,10+,11+/m1/s1" 
24M InChIKey         InChI                1.03  YPQLLEPHYDICGQ-ZNSHCXBVSA-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 
24M "SYSTEMATIC NAME" ACDLabs              12.01 "(1R,2R)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]cyclopentanecarboxylic acid"      
24M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(1R,2R)-2-[(1S,2S)-2-azanyl-1-hydroxy-4-methyl-pentyl]cyclopentane-1-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
24M "Create component"  2011-02-15 RCSB 
24M "Modify descriptor" 2011-06-04 RCSB 
24M "Modify backbone"   2023-11-03 PDBE 
# 
