data_A1H45
# 
_chem_comp.id                                    A1H45 
_chem_comp.name                                  "(2~{S})-2-azanyl-3-[(3~{R})-5-oxidanyl-2-oxidanylidene-1,3-dihydroindol-3-yl]propanoic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C11 H12 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               TRP 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-22 
_chem_comp.pdbx_modified_date                    2024-04-26 
_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                        236.224 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H45 
_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        8RHK 
_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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1H45 CA  C1  C 0 1 N N S N Y N 12.125 -137.525 15.912 1.966  0.441  -0.381 C11 A1H45 1  
A1H45 CG  C2  C 0 1 N N R N N N 13.953 -138.215 16.986 0.060  -1.168 -0.532 C14 A1H45 2  
A1H45 CD1 C3  C 0 1 N N N N N N 13.767 -139.014 18.000 -0.512 -2.474 -0.024 C15 A1H45 3  
A1H45 CE2 C4  C 0 1 Y N N N N N 15.789 -138.458 18.028 -2.088 -0.864 0.297  C18 A1H45 4  
A1H45 CZ2 C5  C 0 1 Y N N N N N 17.085 -138.415 18.244 -3.253 -0.180 0.639  C19 A1H45 5  
A1H45 N   N1  N 0 1 N N N Y Y N 11.270 -137.685 17.075 2.402  0.119  -1.746 N12 A1H45 6  
A1H45 CB  C6  C 0 1 N N N N N N 13.157 -138.621 15.812 1.319  -0.793 0.252  C13 A1H45 7  
A1H45 C   C7  C 0 1 N N N N Y Y 11.268 -137.529 14.702 3.157  0.861  0.441  C40 A1H45 8  
A1H45 O   O1  O 0 1 N N N N Y Y 10.127 -137.936 14.731 4.272  0.558  0.087  O53 A1H45 9  
A1H45 CD2 C8  C 0 1 Y N N N N N 15.289 -138.062 16.883 -1.040 -0.162 -0.284 C39 A1H45 10 
A1H45 CE3 C9  C 0 1 Y N N N N N 16.036 -137.512 15.966 -1.143 1.190  -0.522 C38 A1H45 11 
A1H45 CZ3 C10 C 0 1 Y N N N N N 17.384 -137.415 16.141 -2.306 1.866  -0.180 C37 A1H45 12 
A1H45 O20 O2  O 0 1 N N N N N N 18.160 -136.879 15.183 -2.413 3.202  -0.414 O20 A1H45 13 
A1H45 CH2 C11 C 0 1 Y N N N N N 17.933 -137.874 17.306 -3.358 1.174  0.400  C36 A1H45 14 
A1H45 NE1 N2  N 0 1 N N N N N N 14.827 -138.982 18.755 -1.748 -2.212 0.435  N17 A1H45 15 
A1H45 O16 O3  O 0 1 N N N N N N 12.662 -139.396 18.311 0.041  -3.553 -0.030 O16 A1H45 16 
A1H45 HA  H1  H 0 1 N N N N Y N 12.647 -136.559 15.975 1.241  1.254  -0.413 H1  A1H45 17 
A1H45 H1  H2  H 0 1 N N N N N N 13.550 -137.233 17.275 0.281  -1.237 -1.597 H2  A1H45 18 
A1H45 HZ2 H3  H 0 1 N N N N N N 17.487 -138.808 19.166 -4.077 -0.713 1.090  H3  A1H45 19 
A1H45 H   H4  H 0 1 N N N Y Y N 11.830 -137.685 17.904 2.998  -0.694 -1.754 H4  A1H45 20 
A1H45 H2  H5  H 0 1 N Y N Y Y N 10.616 -136.929 17.115 1.610  -0.007 -2.358 H5  A1H45 21 
A1H45 HB2 H7  H 0 1 N N N N N N 12.720 -139.624 15.925 2.024  -1.625 0.228  H7  A1H45 22 
A1H45 HB3 H8  H 0 1 N N N N N N 13.732 -138.575 14.876 1.052  -0.574 1.286  H8  A1H45 23 
A1H45 HE3 H10 H 0 1 N N N N N N 15.583 -137.131 15.062 -0.319 1.724  -0.975 H10 A1H45 24 
A1H45 H11 H11 H 0 1 N N N N N N 19.067 -136.889 15.467 -2.776 3.421  -1.283 H11 A1H45 25 
A1H45 HH2 H12 H 0 1 N N N N N N 18.997 -137.814 17.484 -4.264 1.698  0.667  H12 A1H45 26 
A1H45 HE1 H13 H 0 1 N N N N N N 14.896 -139.295 19.702 -2.336 -2.882 0.818  H13 A1H45 27 
A1H45 OXT O4  O 0 1 N Y N N Y Y 11.830 -137.054 13.619 2.980  1.572  1.566  O1  A1H45 28 
A1H45 HXT H6  H 0 1 N Y N N Y Y 11.210 -137.086 12.900 3.774  1.818  2.059  H6  A1H45 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 
A1H45 C   O   DOUB N N 1  
A1H45 C   CA  SING N N 2  
A1H45 O20 CZ3 SING N N 3  
A1H45 CB  CA  SING N N 4  
A1H45 CB  CG  SING N N 5  
A1H45 CA  N   SING N N 6  
A1H45 CE3 CZ3 DOUB Y N 7  
A1H45 CE3 CD2 SING Y N 8  
A1H45 CZ3 CH2 SING Y N 9  
A1H45 CD2 CG  SING N N 10 
A1H45 CD2 CE2 DOUB Y N 11 
A1H45 CG  CD1 SING N N 12 
A1H45 CH2 CZ2 DOUB Y N 13 
A1H45 CD1 O16 DOUB N N 14 
A1H45 CD1 NE1 SING N N 15 
A1H45 CE2 CZ2 SING Y N 16 
A1H45 CE2 NE1 SING N N 17 
A1H45 CA  HA  SING N N 18 
A1H45 CG  H1  SING N N 19 
A1H45 CZ2 HZ2 SING N N 20 
A1H45 N   H   SING N N 21 
A1H45 N   H2  SING N N 22 
A1H45 CB  HB2 SING N N 23 
A1H45 CB  HB3 SING N N 24 
A1H45 CE3 HE3 SING N N 25 
A1H45 O20 H11 SING N N 26 
A1H45 CH2 HH2 SING N N 27 
A1H45 NE1 HE1 SING N N 28 
A1H45 C   OXT SING N N 29 
A1H45 OXT HXT SING N N 30 
# 
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 
A1H45 InChI            InChI                1.06  "InChI=1S/C11H12N2O4/c12-8(11(16)17)4-7-6-3-5(14)1-2-9(6)13-10(7)15/h1-3,7-8,14H,4,12H2,(H,13,15)(H,16,17)/t7-,8+/m1/s1" 
A1H45 InChIKey         InChI                1.06  IXNGTLBBIIEEIO-SFYZADRCSA-N                                                                                              
A1H45 SMILES_CANONICAL CACTVS               3.385 "N[C@@H](C[C@H]1C(=O)Nc2ccc(O)cc12)C(O)=O"                                                                               
A1H45 SMILES           CACTVS               3.385 "N[CH](C[CH]1C(=O)Nc2ccc(O)cc12)C(O)=O"                                                                                  
A1H45 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1O)[C@H](C(=O)N2)C[C@@H](C(=O)O)N"                                                                             
A1H45 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1O)C(C(=O)N2)CC(C(=O)O)N"                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1H45 
_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-azanyl-3-[(3~{R})-5-oxidanyl-2-oxidanylidene-1,3-dihydroindol-3-yl]propanoic 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 
A1H45 "Create component"    2024-02-22 PDBE 
A1H45 "Modify linking type" 2024-02-23 PDBE 
A1H45 "Initial release"     2024-05-01 RCSB 
# 
