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 #