data_5XO # _chem_comp.id 5XO _chem_comp.name "(S)-2-Amino-3-(5-(2-(3-methylbenzyl)-2H-tetrazol-5-yl)-3-hydroxyisoxazol-4-yl)propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H16 N6 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 344.325 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5XO _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 5FHN _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 5XO C1 C1 C 0 1 N N N -16.139 -11.264 8.577 -2.391 -1.197 0.338 C1 5XO 1 5XO C2 C2 C 0 1 N N N -16.535 -10.701 9.727 -1.171 -1.359 -0.258 C2 5XO 2 5XO O3 O1 O 0 1 N N N -16.306 -11.501 10.799 -1.063 -2.654 -0.591 O3 5XO 3 5XO N4 N1 N 0 1 N N N -15.710 -12.730 10.199 -2.045 -3.286 -0.278 N4 5XO 4 5XO C5 C3 C 0 1 N N N -15.609 -12.550 8.862 -2.959 -2.492 0.316 C5 5XO 5 5XO C6 C4 C 0 1 Y N N -17.080 -9.370 9.900 -0.160 -0.303 -0.491 C6 5XO 6 5XO N7 N2 N 0 1 Y N N -17.264 -8.894 11.164 -0.263 0.993 -0.160 N7 5XO 7 5XO N8 N3 N 0 1 Y N N -17.701 -7.694 10.995 0.828 1.571 -0.535 N8 5XO 8 5XO N9 N4 N 0 1 Y N N -17.767 -7.514 9.656 1.599 0.697 -1.080 N9 5XO 9 5XO N10 N5 N 0 1 Y N N -17.379 -8.562 8.884 1.021 -0.455 -1.061 N10 5XO 10 5XO C11 C5 C 0 1 N N N -18.223 -6.288 9.058 2.929 0.967 -1.632 C11 5XO 11 5XO C12 C6 C 0 1 Y N N -21.369 -4.371 11.285 5.870 0.442 1.421 C12 5XO 12 5XO C13 C7 C 0 1 Y N N -20.053 -3.896 11.374 5.503 -0.626 0.624 C13 5XO 13 5XO C14 C8 C 0 1 Y N N -19.030 -4.548 10.648 4.552 -0.456 -0.364 C14 5XO 14 5XO C15 C9 C 0 1 Y N N -19.348 -5.632 9.834 3.967 0.782 -0.555 C15 5XO 15 5XO C16 C10 C 0 1 Y N N -20.668 -6.128 9.746 4.334 1.850 0.242 C16 5XO 16 5XO C17 C11 C 0 1 Y N N -21.688 -5.489 10.492 5.282 1.679 1.234 C17 5XO 17 5XO O23 O2 O 0 1 N N N -15.160 -13.281 7.953 -4.053 -2.823 0.746 O23 5XO 18 5XO C24 C12 C 0 1 N N N -16.166 -10.753 7.136 -2.990 0.068 0.896 C24 5XO 19 5XO C25 C13 C 0 1 N N S -14.873 -10.046 6.666 -3.889 0.716 -0.160 C25 5XO 20 5XO C26 C14 C 0 1 N N N -14.460 -10.417 5.231 -4.583 1.912 0.437 C26 5XO 21 5XO O27 O3 O 0 1 N N N -14.065 -9.503 4.478 -4.163 3.024 0.221 O27 5XO 22 5XO O28 O4 O 0 1 N N N -14.535 -11.625 4.920 -5.668 1.743 1.209 O28 5XO 23 5XO N29 N6 N 0 1 N N N -14.890 -8.558 6.775 -3.072 1.143 -1.303 N29 5XO 24 5XO C18 C15 C 0 1 N N N -19.716 -2.695 12.246 6.140 -1.976 0.833 C18 5XO 25 5XO H4 H1 H 0 1 N N N -15.432 -13.549 10.701 -2.160 -4.236 -0.432 H4 5XO 26 5XO H111 H2 H 0 0 N N N -17.377 -5.587 9.008 3.130 0.278 -2.452 H111 5XO 27 5XO H112 H3 H 0 0 N N N -18.580 -6.506 8.041 2.968 1.992 -2.001 H112 5XO 28 5XO H12 H4 H 0 1 N N N -22.152 -3.870 11.835 6.614 0.310 2.193 H12 5XO 29 5XO H14 H5 H 0 1 N N N -18.008 -4.207 10.724 4.265 -1.291 -0.987 H14 5XO 30 5XO H16 H6 H 0 1 N N N -20.895 -6.979 9.121 3.877 2.817 0.093 H16 5XO 31 5XO H17 H7 H 0 1 N N N -22.703 -5.857 10.453 5.569 2.513 1.857 H17 5XO 32 5XO H241 H8 H 0 0 N N N -16.998 -10.039 7.043 -3.581 -0.169 1.780 H241 5XO 33 5XO H242 H9 H 0 0 N N N -16.345 -11.612 6.473 -2.192 0.760 1.166 H242 5XO 34 5XO H25 H10 H 0 1 N N N -14.068 -10.406 7.324 -4.633 -0.007 -0.495 H25 5XO 35 5XO H5 H11 H 0 1 N N N -14.245 -11.740 4.023 -6.080 2.540 1.570 H5 5XO 36 5XO H292 H12 H 0 0 N N N -15.157 -8.294 7.702 -3.650 1.516 -2.042 H292 5XO 37 5XO H291 H13 H 0 0 N N N -13.978 -8.199 6.576 -2.373 1.814 -1.018 H291 5XO 38 5XO H1 H15 H 0 1 N N N -19.806 -1.773 11.652 5.555 -2.547 1.553 H1 5XO 39 5XO H3 H16 H 0 1 N N N -20.412 -2.653 13.096 6.173 -2.512 -0.116 H3 5XO 40 5XO H2 H17 H 0 1 N N N -18.686 -2.791 12.620 7.154 -1.844 1.211 H2 5XO 41 # 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 5XO O27 C26 DOUB N N 1 5XO O28 C26 SING N N 2 5XO C26 C25 SING N N 3 5XO C25 N29 SING N N 4 5XO C25 C24 SING N N 5 5XO C24 C1 SING N N 6 5XO O23 C5 DOUB N N 7 5XO C1 C5 SING N N 8 5XO C1 C2 DOUB N N 9 5XO C5 N4 SING N N 10 5XO N10 N9 SING Y N 11 5XO N10 C6 DOUB Y N 12 5XO C11 N9 SING N N 13 5XO C11 C15 SING N N 14 5XO N9 N8 SING Y N 15 5XO C2 C6 SING N N 16 5XO C2 O3 SING N N 17 5XO C16 C15 DOUB Y N 18 5XO C16 C17 SING Y N 19 5XO C15 C14 SING Y N 20 5XO C6 N7 SING Y N 21 5XO N4 O3 SING N N 22 5XO C17 C12 DOUB Y N 23 5XO C14 C13 DOUB Y N 24 5XO N8 N7 DOUB Y N 25 5XO C12 C13 SING Y N 26 5XO C13 C18 SING N N 27 5XO N4 H4 SING N N 28 5XO C11 H111 SING N N 29 5XO C11 H112 SING N N 30 5XO C12 H12 SING N N 31 5XO C14 H14 SING N N 32 5XO C16 H16 SING N N 33 5XO C17 H17 SING N N 34 5XO C24 H241 SING N N 35 5XO C24 H242 SING N N 36 5XO C25 H25 SING N N 37 5XO O28 H5 SING N N 38 5XO N29 H292 SING N N 39 5XO N29 H291 SING N N 40 5XO C18 H1 SING N N 41 5XO C18 H3 SING N N 42 5XO C18 H2 SING N N 43 # 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 5XO SMILES ACDLabs 12.01 "C=1(C(NOC=1c2nnn(n2)Cc3cc(ccc3)C)=O)CC(N)C(=O)O" 5XO InChI InChI 1.03 "InChI=1S/C15H16N6O4/c1-8-3-2-4-9(5-8)7-21-18-13(17-20-21)12-10(14(22)19-25-12)6-11(16)15(23)24/h2-5,11H,6-7,16H2,1H3,(H,19,22)(H,23,24)/t11-/m0/s1" 5XO InChIKey InChI 1.03 VGTSUUCRWSMODJ-NSHDSACASA-N 5XO SMILES_CANONICAL CACTVS 3.385 "Cc1cccc(Cn2nnc(n2)C3=C(C[C@H](N)C(O)=O)C(=O)NO3)c1" 5XO SMILES CACTVS 3.385 "Cc1cccc(Cn2nnc(n2)C3=C(C[CH](N)C(O)=O)C(=O)NO3)c1" 5XO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1cccc(c1)Cn2nc(nn2)C3=C(C(=O)NO3)C[C@@H](C(=O)O)N" 5XO SMILES "OpenEye OEToolkits" 2.0.4 "Cc1cccc(c1)Cn2nc(nn2)C3=C(C(=O)NO3)CC(C(=O)O)N" # 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 5XO "SYSTEMATIC NAME" ACDLabs 12.01 "3-{5-[2-(3-methylbenzyl)-2H-tetrazol-5-yl]-3-oxo-2,3-dihydro-1,2-oxazol-4-yl}-L-alanine" 5XO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{S})-2-azanyl-3-[5-[2-[(3-methylphenyl)methyl]-1,2,3,4-tetrazol-5-yl]-3-oxidanylidene-1,2-oxazol-4-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 5XO "Create component" 2015-12-22 EBI 5XO "Modify name" 2016-02-03 EBI 5XO "Initial release" 2016-03-02 RCSB #