data_YQI
# 
_chem_comp.id                                    YQI 
_chem_comp.name                                  "(2~{S})-2-(1~{H}-pyrazol-3-ylcarbonylamino)butanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H11 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-20 
_chem_comp.pdbx_modified_date                    2024-01-05 
_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                        197.191 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YQI 
_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        8PFZ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
YQI C4  C1  C 0 1 N N N N N N -5.784  -9.478  -17.336 -0.538 0.195  0.561  C4  YQI 1  
YQI C5  C2  C 0 1 Y N N N N N -4.490  -9.566  -18.071 -1.952 0.075  0.149  C5  YQI 2  
YQI C6  C3  C 0 1 Y N N N N N -3.995  -10.655 -18.797 -3.067 0.671  0.784  C6  YQI 3  
YQI C7  C4  C 0 1 Y N N N N N -2.787  -10.247 -19.305 -4.144 0.284  0.061  C7  YQI 4  
YQI C8  C5  C 0 1 N N N N N N -8.589  -8.586  -16.939 2.411  0.955  -0.332 C8  YQI 5  
YQI N1  N1  N 0 1 N N N N N N -6.126  -8.288  -16.819 0.425  -0.428 -0.146 N1  YQI 6  
YQI N2  N2  N 0 1 Y N N N N N -2.601  -8.977  -18.912 -3.692 -0.497 -0.943 N2  YQI 7  
YQI C3  C6  C 0 1 N N S N N N -7.389  -8.100  -16.106 1.828  -0.303 0.258  C3  YQI 8  
YQI N3  N3  N 0 1 Y N N N N N -3.625  -8.545  -18.143 -2.413 -0.605 -0.881 N3  YQI 9  
YQI C1  C7  C 0 1 N N N N N N -7.351  -5.634  -16.849 2.103  -2.780 0.447  C1  YQI 10 
YQI C2  C8  C 0 1 N N N N N N -7.586  -6.626  -15.713 2.614  -1.515 -0.247 C2  YQI 11 
YQI O1  O1  O 0 1 N N N N N N -6.527  -10.461 -17.255 -0.243 0.862  1.534  O1  YQI 12 
YQI O2  O2  O 0 1 N N N N N N -9.639  -8.908  -16.324 3.692  1.277  -0.094 O2  YQI 13 
YQI O3  O3  O 0 1 N N N N N N -8.439  -8.608  -18.178 1.725  1.673  -1.020 O3  YQI 14 
YQI H1  H1  H 0 1 N N N N N N -4.466  -11.618 -18.930 -3.060 1.303  1.660  H1  YQI 15 
YQI H2  H2  H 0 1 N N N N N N -2.113  -10.837 -19.908 -5.174 0.548  0.254  H2  YQI 16 
YQI H3  H3  H 0 1 N N N N N N -5.503  -7.512  -16.924 0.190  -0.960 -0.923 H3  YQI 17 
YQI H4  H4  H 0 1 N N N N N N -1.806  -8.422  -19.157 -4.252 -0.914 -1.617 H4  YQI 18 
YQI H5  H5  H 0 1 N N N N N N -7.362  -8.693  -15.180 1.890  -0.257 1.345  H5  YQI 19 
YQI H6  H6  H 0 1 N N N N N N -7.513  -4.610  -16.482 2.663  -3.643 0.088  H6  YQI 20 
YQI H7  H7  H 0 1 N N N N N N -6.318  -5.733  -17.215 2.238  -2.682 1.525  H7  YQI 21 
YQI H8  H8  H 0 1 N N N N N N -8.053  -5.844  -17.670 1.045  -2.914 0.225  H8  YQI 22 
YQI H9  H9  H 0 1 N N N N N N -6.884  -6.390  -14.899 2.479  -1.613 -1.324 H9  YQI 23 
YQI H10 H10 H 0 1 N N N N N N -8.618  -6.500  -15.355 3.672  -1.380 -0.024 H10 YQI 24 
YQI H11 H11 H 0 1 N N N N N N -10.304 -9.172  -16.949 4.021  2.093  -0.494 H11 YQI 25 
# 
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 
YQI C7 N2  SING Y N 1  
YQI C7 C6  DOUB Y N 2  
YQI N2 N3  SING Y N 3  
YQI C6 C5  SING Y N 4  
YQI O3 C8  DOUB N N 5  
YQI N3 C5  DOUB Y N 6  
YQI C5 C4  SING N N 7  
YQI C4 O1  DOUB N N 8  
YQI C4 N1  SING N N 9  
YQI C8 O2  SING N N 10 
YQI C8 C3  SING N N 11 
YQI C1 C2  SING N N 12 
YQI N1 C3  SING N N 13 
YQI C3 C2  SING N N 14 
YQI C6 H1  SING N N 15 
YQI C7 H2  SING N N 16 
YQI N1 H3  SING N N 17 
YQI N2 H4  SING N N 18 
YQI C3 H5  SING N N 19 
YQI C1 H6  SING N N 20 
YQI C1 H7  SING N N 21 
YQI C1 H8  SING N N 22 
YQI C2 H9  SING N N 23 
YQI C2 H10 SING N N 24 
YQI O2 H11 SING N N 25 
# 
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 
YQI InChI            InChI                1.06  "InChI=1S/C8H11N3O3/c1-2-5(8(13)14)10-7(12)6-3-4-9-11-6/h3-5H,2H2,1H3,(H,9,11)(H,10,12)(H,13,14)/t5-/m0/s1" 
YQI InChIKey         InChI                1.06  ASNWLZWZIDHNOQ-YFKPBYRVSA-N                                                                                 
YQI SMILES_CANONICAL CACTVS               3.385 "CC[C@H](NC(=O)c1cc[nH]n1)C(O)=O"                                                                           
YQI SMILES           CACTVS               3.385 "CC[CH](NC(=O)c1cc[nH]n1)C(O)=O"                                                                            
YQI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@@H](C(=O)O)NC(=O)c1cc[nH]n1"                                                                          
YQI SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(C(=O)O)NC(=O)c1cc[nH]n1"                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           YQI 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{S})-2-(1~{H}-pyrazol-3-ylcarbonylamino)butanoic 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 
YQI "Create component" 2023-06-20 PDBE 
YQI "Initial release"  2024-01-10 RCSB 
# 
