data_5XP
# 
_chem_comp.id                                    5XP 
_chem_comp.name                                  "(2~{S})-3-[5-[2-[[3-(aminomethyl)phenyl]methyl]-1,2,3,4-tetrazol-5-yl]-3-oxidanyl-1,2-oxazol-4-yl]-2-azanyl-propanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H17 N7 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-12-22 
_chem_comp.pdbx_modified_date                    2016-02-26 
_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                        359.340 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5XP 
_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        5FHM 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
5XP C1   C1  C 0 1 Y N N -8.447  -12.989 22.603 -2.552 1.257  -0.222 C1   5XP 1  
5XP C2   C2  C 0 1 Y N N -8.030  -12.518 21.416 -1.342 1.286  0.411  C2   5XP 2  
5XP O3   O1  O 0 1 Y N N -8.691  -13.135 20.379 -1.183 2.543  0.864  O3   5XP 3  
5XP N4   N1  N 0 1 Y N N -9.612  -14.087 20.955 -2.129 3.241  0.582  N4   5XP 4  
5XP C5   C3  C 0 1 Y N N -9.400  -13.925 22.258 -3.036 2.581  -0.088 C5   5XP 5  
5XP C6   C4  C 0 1 Y N N -7.048  -11.527 21.150 -0.395 0.160  0.567  C6   5XP 6  
5XP N7   N2  N 0 1 Y N N -6.953  -10.922 19.933 -0.555 -1.091 0.109  N7   5XP 7  
5XP N8   N3  N 0 1 Y N N -5.975  -10.095 20.092 0.492  -1.761 0.454  N8   5XP 8  
5XP N9   N4  N 0 1 Y N N -5.518  -10.250 21.356 1.290  -0.987 1.102  N9   5XP 9  
5XP N10  N5  N 0 1 Y N N -6.201  -11.155 22.087 0.774  0.191  1.179  N10  5XP 10 
5XP C11  C5  C 0 1 N N N -4.399  -9.487  21.857 2.586  -1.381 1.660  C11  5XP 11 
5XP C12  C6  C 0 1 Y N N -1.959  -8.037  18.534 5.645  -0.729 -1.250 C12  5XP 12 
5XP C13  C7  C 0 1 Y N N -1.699  -9.329  19.050 5.310  0.277  -0.363 C13  5XP 13 
5XP C14  C8  C 0 1 Y N N -2.473  -9.824  20.141 4.320  0.065  0.579  C14  5XP 14 
5XP C15  C9  C 0 1 Y N N -3.513  -9.033  20.692 3.666  -1.151 0.633  C15  5XP 15 
5XP C16  C10 C 0 1 Y N N -3.767  -7.767  20.152 4.002  -2.157 -0.254 C16  5XP 16 
5XP C17  C11 C 0 1 Y N N -3.000  -7.261  19.090 4.991  -1.946 -1.195 C17  5XP 17 
5XP O23  O2  O 0 1 N N N -10.038 -14.605 23.214 -4.215 3.067  -0.555 O23  5XP 18 
5XP C24  C12 C 0 1 N N N -8.080  -12.726 24.047 -3.215 0.090  -0.908 C24  5XP 19 
5XP C25  C13 C 0 1 N N S -9.012  -11.684 24.722 -4.078 -0.670 0.101  C25  5XP 20 
5XP C26  C14 C 0 1 N N N -9.261  -11.980 26.197 -4.836 -1.762 -0.610 C26  5XP 21 
5XP O27  O3  O 0 1 N N N -9.214  -11.036 27.012 -5.953 -1.468 -1.294 O27  5XP 22 
5XP O28  O4  O 0 1 N N N -9.559  -13.146 26.492 -4.438 -2.902 -0.564 O28  5XP 23 
5XP N29  N6  N 0 1 N N N -8.439  -10.318 24.627 -3.218 -1.264 1.133  N29  5XP 24 
5XP C39  C15 C 0 1 N N N -0.581  -10.140 18.408 6.023  1.603  -0.421 C39  5XP 25 
5XP N1   N7  N 0 1 N N N 0.649   -10.103 19.205 5.305  2.504  -1.333 N1   5XP 26 
5XP H112 H2  H 0 0 N N N -3.808  -10.113 22.542 2.796  -0.785 2.548  H112 5XP 27 
5XP H111 H3  H 0 0 N N N -4.772  -8.604  22.397 2.560  -2.437 1.928  H111 5XP 28 
5XP H12  H4  H 0 1 N N N -1.365  -7.647  17.720 6.416  -0.562 -1.988 H12  5XP 29 
5XP H14  H5  H 0 1 N N N -2.267  -10.803 20.548 4.058  0.851  1.273  H14  5XP 30 
5XP H16  H6  H 0 1 N N N -4.568  -7.168  20.560 3.491  -3.107 -0.211 H16  5XP 31 
5XP H17  H7  H 0 1 N N N -3.207  -6.276  18.698 5.254  -2.731 -1.888 H17  5XP 32 
5XP H242 H8  H 0 0 N N N -8.147  -13.672 24.605 -3.842 0.455  -1.721 H242 5XP 33 
5XP H241 H9  H 0 0 N N N -7.047  -12.350 24.085 -2.451 -0.577 -1.308 H241 5XP 34 
5XP H25  H10 H 0 1 N N N -9.979  -11.702 24.197 -4.784 0.017  0.567  H25  5XP 35 
5XP H6   H11 H 0 1 N N N -9.440  -11.353 27.878 -6.405 -2.201 -1.734 H6   5XP 36 
5XP H291 H12 H 0 0 N N N -9.056  -9.666  25.068 -3.770 -1.717 1.846  H291 5XP 37 
5XP H292 H13 H 0 0 N N N -7.550  -10.297 25.084 -2.555 -1.906 0.726  H292 5XP 38 
5XP H1   H15 H 0 1 N N N -0.910  -11.185 18.311 6.054  2.043  0.575  H1   5XP 39 
5XP H26  H16 H 0 1 N N N -0.371  -9.728  17.410 7.039  1.453  -0.784 H26  5XP 40 
5XP H2   H17 H 0 1 N N N 1.357   -10.645 18.752 4.341  2.609  -1.054 H2   5XP 41 
5XP H4   H18 H 0 1 N N N 0.960   -9.157  19.294 5.764  3.401  -1.390 H4   5XP 42 
5XP H3   H19 H 0 1 N N N -10.654 -15.209 22.816 -4.163 3.435  -1.447 H3   5XP 43 
# 
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 
5XP C39 C13  SING N N 1  
5XP C39 N1   SING N N 2  
5XP C12 C13  DOUB Y N 3  
5XP C12 C17  SING Y N 4  
5XP C13 C14  SING Y N 5  
5XP C17 C16  DOUB Y N 6  
5XP N7  N8   DOUB Y N 7  
5XP N7  C6   SING Y N 8  
5XP N8  N9   SING Y N 9  
5XP C14 C15  DOUB Y N 10 
5XP C16 C15  SING Y N 11 
5XP O3  N4   SING Y N 12 
5XP O3  C2   SING Y N 13 
5XP C15 C11  SING N N 14 
5XP N4  C5   DOUB Y N 15 
5XP C6  C2   SING N N 16 
5XP C6  N10  DOUB Y N 17 
5XP N9  C11  SING N N 18 
5XP N9  N10  SING Y N 19 
5XP C2  C1   DOUB Y N 20 
5XP C5  C1   SING Y N 21 
5XP C5  O23  SING N N 22 
5XP C1  C24  SING N N 23 
5XP C24 C25  SING N N 24 
5XP N29 C25  SING N N 25 
5XP C25 C26  SING N N 26 
5XP C26 O28  DOUB N N 27 
5XP C26 O27  SING N N 28 
5XP C11 H112 SING N N 29 
5XP C11 H111 SING N N 30 
5XP C12 H12  SING N N 31 
5XP C14 H14  SING N N 32 
5XP C16 H16  SING N N 33 
5XP C17 H17  SING N N 34 
5XP C24 H242 SING N N 35 
5XP C24 H241 SING N N 36 
5XP C25 H25  SING N N 37 
5XP O27 H6   SING N N 38 
5XP N29 H291 SING N N 39 
5XP N29 H292 SING N N 40 
5XP C39 H1   SING N N 41 
5XP C39 H26  SING N N 42 
5XP N1  H2   SING N N 43 
5XP N1  H4   SING N N 44 
5XP O23 H3   SING N N 45 
# 
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 
5XP InChI            InChI                1.03  "InChI=1S/C15H17N7O4/c16-6-8-2-1-3-9(4-8)7-22-19-13(18-21-22)12-10(14(23)20-26-12)5-11(17)15(24)25/h1-4,11H,5-7,16-17H2,(H,20,23)(H,24,25)/t11-/m0/s1" 
5XP InChIKey         InChI                1.03  RVAKWTBISFVYTO-NSHDSACASA-N                                                                                                                            
5XP SMILES_CANONICAL CACTVS               3.385 "NCc1cccc(Cn2nnc(n2)c3onc(O)c3C[C@H](N)C(O)=O)c1"                                                                                                      
5XP SMILES           CACTVS               3.385 "NCc1cccc(Cn2nnc(n2)c3onc(O)c3C[CH](N)C(O)=O)c1"                                                                                                       
5XP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(cc(c1)Cn2nc(nn2)c3c(c(no3)O)C[C@@H](C(=O)O)N)CN"                                                                                                 
5XP SMILES           "OpenEye OEToolkits" 2.0.4 "c1cc(cc(c1)Cn2nc(nn2)c3c(c(no3)O)CC(C(=O)O)N)CN"                                                                                                      
# 
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 
5XP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{S})-3-[5-[2-[[3-(aminomethyl)phenyl]methyl]-1,2,3,4-tetrazol-5-yl]-3-oxidanyl-1,2-oxazol-4-yl]-2-azanyl-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 
5XP "Create component" 2015-12-22 EBI  
5XP "Initial release"  2016-03-02 RCSB 
# 
