data_C9T
# 
_chem_comp.id                                    C9T 
_chem_comp.name                                  "(2~{R})-2-methyloctanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H18 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-11-23 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        158.238 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     C9T 
_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        6EVH 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
_chem_comp.pdbx_pcm                              Y 
# 
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 
C9T C1  C1  C 0 1 N N N N N N 12.906 1.446 8.581  5.611  -0.201 -0.126 C1  C9T 1  
C9T C2  C2  C 0 1 N N N N N N 14.081 1.967 7.972  4.327  0.567  0.191  C2  C9T 2  
C9T C3  C3  C 0 1 N N N N N N 14.981 2.605 9.093  3.115  -0.289 -0.184 C3  C9T 3  
C9T C4  C4  C 0 1 N N N N N N 14.394 3.866 9.704  1.830  0.479  0.133  C4  C9T 4  
C9T C5  C5  C 0 1 N N N N N N 15.190 4.311 10.897 0.619  -0.377 -0.241 C5  C9T 5  
C9T C6  C6  C 0 1 N N N N N N 16.650 4.636 10.705 -0.666 0.391  0.076  C6  C9T 6  
C9T C7  C7  C 0 1 N N R N N N 17.297 5.303 11.924 -1.878 -0.465 -0.299 C7  C9T 7  
C9T C7B C8  C 0 1 N N N N N N 17.516 4.354 13.077 -1.919 -1.708 0.593  C7B C9T 8  
C9T C   C9  C 0 1 N N N N N N 18.609 5.943 11.459 -3.139 0.336  -0.102 C   C9T 9  
C9T O   O1  O 0 1 N N N N N N 19.703 5.350 11.642 -3.075 1.475  0.296  O   C9T 10 
C9T H11 H1  H 0 1 N N N N N N 12.263 0.995 7.811  5.631  -1.129 0.447  H11 C9T 11 
C9T H13 H2  H 0 1 N N N N N N 13.185 0.681 9.320  5.644  -0.431 -1.191 H13 C9T 12 
C9T H12 H3  H 0 1 N N N N N N 12.362 2.260 9.083  6.474  0.408  0.141  H12 C9T 13 
C9T H21 H4  H 0 1 N N N N N N 14.630 1.156 7.471  4.294  0.797  1.256  H21 C9T 14 
C9T H22 H5  H 0 1 N N N N N N 13.807 2.735 7.234  4.307  1.494  -0.382 H22 C9T 15 
C9T H32 H6  H 0 1 N N N N N N 15.117 1.863 9.893  3.148  -0.519 -1.249 H32 C9T 16 
C9T H31 H7  H 0 1 N N N N N N 15.958 2.854 8.654  3.134  -1.217 0.389  H31 C9T 17 
C9T H41 H8  H 0 1 N N N N N N 13.359 3.665 10.018 1.798  0.709  1.198  H41 C9T 18 
C9T H42 H9  H 0 1 N N N N N N 14.400 4.667 8.950  1.811  1.406  -0.439 H42 C9T 19 
C9T H52 H10 H 0 1 N N N N N N 15.132 3.507 11.645 0.651  -0.607 -1.306 H52 C9T 20 
C9T H51 H11 H 0 1 N N N N N N 14.705 5.216 11.292 0.638  -1.304 0.331  H51 C9T 21 
C9T H61 H12 H 0 1 N N N N N N 17.189 3.701 10.493 -0.699 0.621  1.141  H61 C9T 22 
C9T H62 H13 H 0 1 N N N N N N 16.745 5.316 9.846  -0.685 1.318  -0.497 H62 C9T 23 
C9T H7  H14 H 0 1 N N N N N N 16.629 6.108 12.264 -1.799 -0.769 -1.342 H7  C9T 24 
C9T HB2 H15 H 0 1 N N N N N N 17.981 4.895 13.914 -2.782 -2.318 0.326  HB2 C9T 25 
C9T HB1 H16 H 0 1 N N N N N N 16.549 3.940 13.400 -1.007 -2.287 0.451  HB1 C9T 26 
C9T HB3 H17 H 0 1 N N N N N N 18.177 3.535 12.757 -1.997 -1.404 1.637  HB3 C9T 27 
C9T O1  O2  O 0 1 N Y N N N N 18.568 7.105 10.820 -4.333 -0.215 -0.370 O1  C9T 28 
C9T H1  H18 H 0 1 N N N N N N 19.447 7.357 10.563 -5.113 0.338  -0.228 H1  C9T 29 
# 
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 
C9T C2  C1  SING N N 1  
C9T C2  C3  SING N N 2  
C9T C6  C5  SING N N 3  
C9T C6  C7  SING N N 4  
C9T C   O   DOUB N N 5  
C9T C   C7  SING N N 6  
C9T C7  C7B SING N N 7  
C9T C5  C4  SING N N 8  
C9T C4  C3  SING N N 9  
C9T C1  H11 SING N N 10 
C9T C1  H13 SING N N 11 
C9T C1  H12 SING N N 12 
C9T C2  H21 SING N N 13 
C9T C2  H22 SING N N 14 
C9T C3  H32 SING N N 15 
C9T C3  H31 SING N N 16 
C9T C4  H41 SING N N 17 
C9T C4  H42 SING N N 18 
C9T C5  H52 SING N N 19 
C9T C5  H51 SING N N 20 
C9T C6  H61 SING N N 21 
C9T C6  H62 SING N N 22 
C9T C7  H7  SING N N 23 
C9T C7B HB2 SING N N 24 
C9T C7B HB1 SING N N 25 
C9T C7B HB3 SING N N 26 
C9T C   O1  SING N N 27 
C9T O1  H1  SING N N 28 
# 
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 
C9T InChI            InChI                1.03  "InChI=1S/C9H18O2/c1-3-4-5-6-7-8(2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/t8-/m1/s1" 
C9T InChIKey         InChI                1.03  YSEQNZOXHCKLOG-MRVPVSSYSA-N                                                     
C9T SMILES_CANONICAL CACTVS               3.385 "CCCCCC[C@@H](C)C(O)=O"                                                         
C9T SMILES           CACTVS               3.385 "CCCCCC[CH](C)C(O)=O"                                                           
C9T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCC[C@@H](C)C(=O)O"                                                         
C9T SMILES           "OpenEye OEToolkits" 2.0.6 "CCCCCCC(C)C(=O)O"                                                              
# 
_pdbx_chem_comp_identifier.comp_id           C9T 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.6 
_pdbx_chem_comp_identifier.identifier        "(2~{R})-2-methyloctanoic 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 
C9T "Create component" 2017-11-23 EBI  
C9T "Initial release"  2018-07-18 RCSB 
C9T "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            C9T 
_pdbx_chem_comp_pcm.modified_residue_id                PRO 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           Lipid/lipid-like 
_pdbx_chem_comp_pcm.position                           "Amino-acid backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               N-terminal 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   N 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
