data_3OH
# 
_chem_comp.id                                    3OH 
_chem_comp.name                                  "3-HYDROXY-PROPANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        90.078 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3OH 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1M33 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
3OH C1  C1  C 0 1 N N N N N N 29.909 6.471 11.538 0.011  0.000  -1.068 C1  3OH 1  
3OH O1  O1  O 0 1 N N N N N N 29.158 7.445 11.273 1.218  0.000  -1.132 O1  3OH 2  
3OH O2  O2  O 0 1 N N N N N N 31.012 6.549 12.206 -0.720 0.000  -2.193 O2  3OH 3  
3OH C2  C2  C 0 1 N N N N N N 29.644 5.048 11.027 -0.671 0.000  0.275  C2  3OH 4  
3OH C3  C3  C 0 1 N N N N N N 28.351 4.469 11.541 0.383  0.000  1.383  C3  3OH 5  
3OH O3  O3  O 0 1 N N N N N N 28.206 4.087 12.672 -0.263 0.000  2.657  O3  3OH 6  
3OH HO2 HO2 H 0 1 N N N N N N 31.164 7.451 12.463 -0.282 0.000  -3.055 HO2 3OH 7  
3OH H21 1H2 H 0 1 N N N N N N 30.461 4.408 11.391 -1.293 -0.890 0.366  H21 3OH 8  
3OH H22 2H2 H 0 1 N N N N N N 29.596 5.079 9.928  -1.293 0.890  0.366  H22 3OH 9  
3OH H31 1H3 H 0 1 N N N N N N 28.280 3.530 10.972 1.006  0.890  1.292  H31 3OH 10 
3OH H32 2H3 H 0 1 N N N N N N 27.606 5.267 11.409 1.006  -0.890 1.292  H32 3OH 11 
3OH HO3 HO3 H 0 1 N N N N N N 28.168 3.138 12.684 0.434  0.000  3.325  HO3 3OH 12 
# 
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 
3OH C1 O1  DOUB N N 1  
3OH C1 O2  SING N N 2  
3OH C1 C2  SING N N 3  
3OH O2 HO2 SING N N 4  
3OH C2 C3  SING N N 5  
3OH C2 H21 SING N N 6  
3OH C2 H22 SING N N 7  
3OH C3 O3  SING N N 8  
3OH C3 H31 SING N N 9  
3OH C3 H32 SING N N 10 
3OH O3 HO3 SING N N 11 
# 
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 
3OH SMILES           ACDLabs              10.04 "O=C(O)CCO"                                      
3OH SMILES_CANONICAL CACTVS               3.341 "OCCC(O)=O"                                      
3OH SMILES           CACTVS               3.341 "OCCC(O)=O"                                      
3OH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CO)C(=O)O"                                    
3OH SMILES           "OpenEye OEToolkits" 1.5.0 "C(CO)C(=O)O"                                    
3OH InChI            InChI                1.03  "InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)" 
3OH InChIKey         InChI                1.03  ALRHLSYJTWAHJZ-UHFFFAOYSA-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 
3OH "SYSTEMATIC NAME" ACDLabs              10.04 "3-hydroxypropanoic acid" 
3OH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-hydroxypropanoic 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 
3OH "Create component"  1999-07-08 RCSB 
3OH "Modify descriptor" 2011-06-04 RCSB 
3OH "Modify PCM"        2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            3OH 
_pdbx_chem_comp_pcm.modified_residue_id                PRO 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               N-terminal 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C3 
_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      ? 
# 
