data_HA0 # _chem_comp.id HA0 _chem_comp.name "HETEROARYLALANINE 5-PHENYL OXAZOLE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H30 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-03 _chem_comp.pdbx_modified_date 2011-06-04 _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 442.505 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HA0 _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 2YB9 _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 HA0 C C C 0 1 N N N 30.236 43.229 35.123 0.984 -0.000 0.277 C HA0 1 HA0 N N N 0 1 N N N 29.232 43.036 36.012 0.575 0.973 -0.562 N HA0 2 HA0 O O O 0 1 N N N 31.255 42.549 34.984 1.329 0.277 1.406 O HA0 3 HA0 C1 C1 C 0 1 N N N 29.308 40.631 36.267 1.661 3.144 -0.549 C1 HA0 4 HA0 O1 O1 O 0 1 N N N 30.567 40.167 36.376 2.006 4.274 0.086 O1 HA0 5 HA0 N3 N3 N 0 1 Y N N 28.845 40.813 39.991 -2.637 2.590 1.023 N3 HA0 6 HA0 C4 C4 C 0 1 N N N 31.263 44.933 33.527 -0.219 -1.730 -1.089 C4 HA0 7 HA0 C5 C5 C 0 1 N N N 29.703 45.740 35.207 0.833 -2.391 1.011 C5 HA0 8 HA0 O6 O6 O 0 1 Y N N 31.028 41.313 40.194 -2.612 1.204 -0.624 O6 HA0 9 HA0 CA CA C 0 1 N N R 28.648 42.865 32.589 3.490 -1.580 0.022 CA HA0 10 HA0 CB CB C 0 1 Y N N 29.418 40.180 41.228 -3.654 1.735 1.210 CB HA0 11 HA0 CD CD C 0 1 N N N 25.805 40.579 31.264 7.268 -2.113 -0.500 CD HA0 12 HA0 CG CG C 0 1 N N N 27.213 41.085 31.564 5.965 -1.831 0.252 CG HA0 13 HA0 CH CH C 0 1 N N N 30.015 42.327 38.199 -0.812 2.985 -0.640 CH HA0 14 HA0 C11 C11 C 0 1 N N R 29.079 41.990 37.012 0.465 2.353 -0.083 C11 HA0 15 HA0 C17 C17 C 0 1 Y N N 31.595 39.305 43.396 -5.612 -0.501 0.877 C17 HA0 16 HA0 C20 C20 C 0 1 Y N N 32.672 39.000 44.280 -6.487 -1.547 0.672 C20 HA0 17 HA0 C21 C21 C 0 1 Y N N 33.987 39.509 44.008 -6.347 -2.363 -0.437 C21 HA0 18 HA0 CA1 CA1 C 0 1 N N N 29.956 44.495 34.285 1.005 -1.434 -0.187 CA1 HA0 19 HA0 CB1 CB1 C 0 1 N N N 27.266 42.458 32.190 4.793 -1.862 -0.730 CB1 HA0 20 HA0 CB2 CB2 C 0 1 N N N 29.471 43.140 31.354 3.518 -0.175 0.565 CB2 HA0 21 HA0 CD2 CD2 C 0 1 Y N N 31.829 40.154 42.255 -4.587 -0.262 -0.039 CD2 HA0 22 HA0 CE3 CE3 C 0 1 Y N N 33.171 40.655 42.049 -4.453 -1.086 -1.158 CE3 HA0 23 HA0 CG1 CG1 C 0 1 N N N 32.011 45.998 34.377 -1.353 -1.966 -0.060 CG1 HA0 24 HA0 OG1 OG1 O 0 1 N N N 29.554 44.121 30.623 3.068 0.735 -0.091 OG1 HA0 25 HA0 CG2 CG2 C 0 1 N N N 31.114 46.229 35.607 -0.666 -2.730 1.092 CG2 HA0 26 HA0 OG2 OG2 O 0 1 N N N 30.224 42.119 31.263 4.043 0.066 1.776 OG2 HA0 27 HA0 CG3 CG3 C 0 1 Y N N 30.749 40.523 41.266 -3.646 0.858 0.174 CG3 HA0 28 HA0 CH2 CH2 C 0 1 N N N 28.703 44.204 33.401 2.306 -1.735 -0.934 CH2 HA0 29 HA0 OXT OXT O 0 1 N N N 28.449 40.106 35.584 2.308 2.759 -1.493 OXT HA0 30 HA0 CZ1 CZ1 C 0 1 Y N N 29.902 41.457 39.468 -2.013 2.270 -0.076 CZ1 HA0 31 HA0 CZ3 CZ3 C 0 1 Y N N 34.249 40.339 42.923 -5.329 -2.136 -1.346 CZ3 HA0 32 HA0 HN HN H 0 1 N N N 28.492 43.707 35.976 0.355 0.760 -1.482 HN HA0 33 HA0 HO1 HO1 H 0 1 N N N 30.664 39.385 35.845 2.780 4.747 -0.248 HO1 HA0 34 HA0 H4 H4 H 0 1 N N N 31.913 44.058 33.376 -0.447 -0.875 -1.724 H4 HA0 35 HA0 H4A H4A H 0 1 N N N 30.998 45.359 32.548 -0.050 -2.625 -1.688 H4A HA0 36 HA0 H5 H5 H 0 1 N N N 29.151 46.524 34.669 1.413 -3.300 0.848 H5 HA0 37 HA0 H5A H5A H 0 1 N N N 29.090 45.486 36.084 1.156 -1.902 1.930 H5A HA0 38 HA0 HA HA H 0 1 N N N 29.022 42.034 33.205 3.386 -2.286 0.846 HA HA0 39 HA0 HB HB H 0 1 N N N 28.887 39.574 41.947 -4.352 1.744 2.034 HB HA0 40 HA0 HD HD H 0 1 N N N 25.250 40.457 32.206 7.212 -3.096 -0.968 HD HA0 41 HA0 HDA HDA H 0 1 N N N 25.284 41.305 30.623 7.416 -1.353 -1.268 HDA HA0 42 HA0 HDB HDB H 0 1 N N N 25.866 39.610 30.747 8.103 -2.090 0.199 HDB HA0 43 HA0 HG HG H 0 1 N N N 27.683 40.378 32.263 5.817 -2.590 1.019 HG HA0 44 HA0 HGA HGA H 0 1 N N N 27.734 41.159 30.598 6.022 -0.848 0.719 HGA HA0 45 HA0 HH HH H 0 1 N N N 31.046 42.222 37.831 -0.850 4.037 -0.357 HH HA0 46 HA0 HHA HHA H 0 1 N N N 29.716 43.336 38.519 -0.816 2.900 -1.726 HHA HA0 47 HA0 H11 H11 H 0 1 N N N 28.084 41.910 37.473 0.428 2.358 1.006 H11 HA0 48 HA0 H17 H17 H 0 1 N N N 30.610 38.902 43.581 -5.723 0.136 1.743 H17 HA0 49 HA0 H20 H20 H 0 1 N N N 32.499 38.387 45.152 -7.284 -1.730 1.378 H20 HA0 50 HA0 H21 H21 H 0 1 N N N 34.799 39.239 44.667 -7.034 -3.181 -0.593 H21 HA0 51 HA0 HB1 HB1 H 0 1 N N N 26.634 42.452 33.090 4.736 -2.845 -1.198 HB1 HA0 52 HA0 HB1A HB1A H 0 0 N N N 26.913 43.179 31.438 4.941 -1.103 -1.498 HB1A HA0 53 HA0 HE3 HE3 H 0 1 N N N 33.362 41.293 41.199 -3.662 -0.907 -1.871 HE3 HA0 54 HA0 HG1 HG1 H 0 1 N N N 33.005 45.635 34.677 -1.749 -1.015 0.296 HG1 HA0 55 HA0 HG1A HG1A H 0 0 N N N 32.183 46.927 33.813 -2.146 -2.571 -0.498 HG1A HA0 56 HA0 HG2 HG2 H 0 1 N N N 31.092 47.295 35.876 -0.813 -3.803 0.969 HG2 HA0 57 HA0 HG2A HG2A H 0 0 N N N 31.492 45.685 36.486 -1.071 -2.404 2.050 HG2A HA0 58 HA0 HOG2 HOG2 H 0 0 N N N 30.843 42.244 30.553 4.038 0.984 2.082 HOG2 HA0 59 HA0 HH2 HH2 H 0 1 N N N 28.645 45.019 32.664 2.417 -1.038 -1.765 HH2 HA0 60 HA0 HH2A HH2A H 0 0 N N N 27.875 44.120 34.121 2.278 -2.755 -1.316 HH2A HA0 61 HA0 HZ3 HZ3 H 0 1 N N N 35.240 40.732 42.749 -5.227 -2.774 -2.211 HZ3 HA0 62 # 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 HA0 CA1 C SING N N 1 HA0 O C DOUB N N 2 HA0 C N SING N N 3 HA0 N C11 SING N N 4 HA0 N HN SING N N 5 HA0 OXT C1 DOUB N N 6 HA0 C1 O1 SING N N 7 HA0 C1 C11 SING N N 8 HA0 O1 HO1 SING N N 9 HA0 CZ1 N3 DOUB Y N 10 HA0 N3 CB SING Y N 11 HA0 C4 CA1 SING N N 12 HA0 C4 CG1 SING N N 13 HA0 C4 H4 SING N N 14 HA0 C4 H4A SING N N 15 HA0 CA1 C5 SING N N 16 HA0 C5 CG2 SING N N 17 HA0 C5 H5 SING N N 18 HA0 C5 H5A SING N N 19 HA0 CZ1 O6 SING Y N 20 HA0 O6 CG3 SING Y N 21 HA0 CB2 CA SING N N 22 HA0 CB1 CA SING N N 23 HA0 CA CH2 SING N N 24 HA0 CA HA SING N N 25 HA0 CB CG3 DOUB Y N 26 HA0 CB HB SING N N 27 HA0 CD CG SING N N 28 HA0 CD HD SING N N 29 HA0 CD HDA SING N N 30 HA0 CD HDB SING N N 31 HA0 CG CB1 SING N N 32 HA0 CG HG SING N N 33 HA0 CG HGA SING N N 34 HA0 C11 CH SING N N 35 HA0 CH CZ1 SING N N 36 HA0 CH HH SING N N 37 HA0 CH HHA SING N N 38 HA0 C11 H11 SING N N 39 HA0 CD2 C17 DOUB Y N 40 HA0 C17 C20 SING Y N 41 HA0 C17 H17 SING N N 42 HA0 C21 C20 DOUB Y N 43 HA0 C20 H20 SING N N 44 HA0 CZ3 C21 SING Y N 45 HA0 C21 H21 SING N N 46 HA0 CH2 CA1 SING N N 47 HA0 CB1 HB1 SING N N 48 HA0 CB1 HB1A SING N N 49 HA0 OG1 CB2 DOUB N N 50 HA0 OG2 CB2 SING N N 51 HA0 CG3 CD2 SING Y N 52 HA0 CE3 CD2 SING Y N 53 HA0 CE3 CZ3 DOUB Y N 54 HA0 CE3 HE3 SING N N 55 HA0 CG1 CG2 SING N N 56 HA0 CG1 HG1 SING N N 57 HA0 CG1 HG1A SING N N 58 HA0 CG2 HG2 SING N N 59 HA0 CG2 HG2A SING N N 60 HA0 OG2 HOG2 SING N N 61 HA0 CH2 HH2 SING N N 62 HA0 CH2 HH2A SING N N 63 HA0 CZ3 HZ3 SING N N 64 # 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 HA0 SMILES ACDLabs 12.01 "O=C(O)C(CCC)CC3(C(=O)NC(C(=O)O)Cc1ncc(o1)c2ccccc2)CCCC3" HA0 SMILES_CANONICAL CACTVS 3.352 "CCC[C@H](CC1(CCCC1)C(=O)N[C@H](Cc2oc(cn2)c3ccccc3)C(O)=O)C(O)=O" HA0 SMILES CACTVS 3.352 "CCC[CH](CC1(CCCC1)C(=O)N[CH](Cc2oc(cn2)c3ccccc3)C(O)=O)C(O)=O" HA0 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CCC[C@H](CC1(CCCC1)C(=O)N[C@H](Cc2ncc(o2)c3ccccc3)C(=O)O)C(=O)O" HA0 SMILES "OpenEye OEToolkits" 1.6.1 "CCCC(CC1(CCCC1)C(=O)NC(Cc2ncc(o2)c3ccccc3)C(=O)O)C(=O)O" HA0 InChI InChI 1.03 "InChI=1S/C24H30N2O6/c1-2-8-17(21(27)28)14-24(11-6-7-12-24)23(31)26-18(22(29)30)13-20-25-15-19(32-20)16-9-4-3-5-10-16/h3-5,9-10,15,17-18H,2,6-8,11-14H2,1H3,(H,26,31)(H,27,28)(H,29,30)/t17-,18-/m1/s1" HA0 InChIKey InChI 1.03 SFZJKCPBOHKUKC-QZTJIDSGSA-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 HA0 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-[(1-{[(1R)-1-carboxy-2-(5-phenyl-1,3-oxazol-2-yl)ethyl]carbamoyl}cyclopentyl)methyl]pentanoic acid" HA0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2R)-2-[[1-[[(2R)-1-hydroxy-1-oxo-3-(5-phenyl-1,3-oxazol-2-yl)propan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic 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 HA0 "Create component" 2011-03-03 EBI HA0 "Modify aromatic_flag" 2011-06-04 RCSB HA0 "Modify descriptor" 2011-06-04 RCSB #