data_W5H
# 
_chem_comp.id                                    W5H 
_chem_comp.name                                  "(1-methyl-1H-pyrrol-2-yl)acetic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H9 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-09-02 
_chem_comp.pdbx_modified_date                    2022-10-28 
_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                        139.152 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W5H 
_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        7FOD 
_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.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 
W5H O1 O1 O 0 1 N N N 25.595 -3.454 16.782 1.572  0.444  1.193  O1 W5H 1  
W5H C1 C1 C 0 1 Y N N 28.549 -1.721 21.308 -2.477 -0.065 0.372  C1 W5H 2  
W5H C5 C2 C 0 1 N N N 27.182 -3.710 18.533 0.929  -0.078 -1.013 C5 W5H 3  
W5H C6 C3 C 0 1 N N N 26.106 -2.894 17.754 1.937  0.109  0.091  C6 W5H 4  
W5H C4 C4 C 0 1 Y N N 28.004 -2.863 19.421 -0.453 0.213  -0.486 C4 W5H 5  
W5H C3 C5 C 0 1 Y N N 29.279 -2.396 19.272 -1.027 1.431  -0.403 C3 W5H 6  
W5H C2 C6 C 0 1 Y N N 29.628 -1.686 20.447 -2.313 1.254  0.144  C2 W5H 7  
W5H O  O2 O 0 1 N N N 25.859 -1.748 18.138 3.242  -0.097 -0.150 O  W5H 8  
W5H N  N1 N 0 1 Y N N 27.549 -2.440 20.669 -1.337 -0.709 -0.010 N  W5H 9  
W5H C  C7 C 0 1 N N N 26.231 -2.711 21.208 -1.102 -2.152 0.075  C  W5H 10 
W5H H1 H1 H 0 1 N N N 28.494 -1.275 22.290 -3.358 -0.531 0.789  H1 W5H 11 
W5H H2 H2 H 0 1 N N N 26.674 -4.471 19.143 1.156  0.605  -1.832 H2 W5H 12 
W5H H3 H3 H 0 1 N N N 27.843 -4.205 17.806 0.971  -1.105 -1.374 H3 W5H 13 
W5H H4 H4 H 0 1 N N N 29.911 -2.543 18.409 -0.583 2.369  -0.702 H4 W5H 14 
W5H H5 H5 H 0 1 N N N 30.574 -1.201 20.637 -3.036 2.031  0.343  H5 W5H 15 
W5H H6 H6 H 0 1 N N N 25.209 -1.356 17.567 3.851  0.035  0.590  H6 W5H 16 
W5H H7 H7 H 0 1 N N N 26.143 -2.260 22.208 -0.659 -2.392 1.042  H7 W5H 17 
W5H H8 H8 H 0 1 N N N 25.468 -2.280 20.543 -2.049 -2.681 -0.031 H8 W5H 18 
W5H H9 H9 H 0 1 N N N 26.082 -3.798 21.282 -0.424 -2.457 -0.721 H9 W5H 19 
# 
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 
W5H O1 C6 DOUB N N 1  
W5H C6 O  SING N N 2  
W5H C6 C5 SING N N 3  
W5H C5 C4 SING N N 4  
W5H C3 C4 DOUB Y N 5  
W5H C3 C2 SING Y N 6  
W5H C4 N  SING Y N 7  
W5H C2 C1 DOUB Y N 8  
W5H N  C  SING N N 9  
W5H N  C1 SING Y N 10 
W5H C1 H1 SING N N 11 
W5H C5 H2 SING N N 12 
W5H C5 H3 SING N N 13 
W5H C3 H4 SING N N 14 
W5H C2 H5 SING N N 15 
W5H O  H6 SING N N 16 
W5H C  H7 SING N N 17 
W5H C  H8 SING N N 18 
W5H C  H9 SING N N 19 
# 
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 
W5H SMILES           ACDLabs              12.01 "OC(=O)Cc1cccn1C"                                                 
W5H InChI            InChI                1.06  "InChI=1S/C7H9NO2/c1-8-4-2-3-6(8)5-7(9)10/h2-4H,5H2,1H3,(H,9,10)" 
W5H InChIKey         InChI                1.06  SYYOUHJJSOLSJD-UHFFFAOYSA-N                                       
W5H SMILES_CANONICAL CACTVS               3.385 "Cn1cccc1CC(O)=O"                                                 
W5H SMILES           CACTVS               3.385 "Cn1cccc1CC(O)=O"                                                 
W5H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1cccc1CC(=O)O"                                                 
W5H SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1cccc1CC(=O)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 
W5H "SYSTEMATIC NAME" ACDLabs              12.01 "(1-methyl-1H-pyrrol-2-yl)acetic acid" 
W5H "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(1-methylpyrrol-2-yl)ethanoic 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 
W5H "Create component" 2022-09-02 RCSB 
W5H "Initial release"  2022-11-02 RCSB 
# 
