data_Z99 # _chem_comp.id Z99 _chem_comp.name "2-[(1S,2S)-2-carboxycyclopropyl]-3-(9H-xanthen-9-yl)-D-alanine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H19 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(1S,2S)-2-[(2S)-2-amino-1-hydroxy-1-oxo-3-(9H-xanthen-9-yl)propan-2-yl]cyclopropane-1-carboxylic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-12-01 _chem_comp.pdbx_modified_date 2021-03-13 _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 353.369 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Z99 _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 3KS9 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 Z99 NAA NAA N 0 1 N N N -68.454 23.025 17.962 -1.213 0.315 -1.852 NAA Z99 1 Z99 OAB OAB O 0 1 N N N -71.069 20.079 15.225 -4.763 1.264 1.742 OAB Z99 2 Z99 OAC OAC O 0 1 N N N -66.918 19.930 18.928 -2.040 -2.033 -0.635 OAC Z99 3 Z99 OAD OAD O 0 1 N N N -72.492 19.243 16.725 -6.210 0.393 0.317 OAD Z99 4 Z99 OAE OAE O 0 1 N N N -66.145 21.915 18.200 -0.836 -1.467 1.130 OAE Z99 5 Z99 CAF CAF C 0 1 Y N N -65.248 20.980 22.955 1.829 -3.745 0.071 CAF Z99 6 Z99 CAG CAG C 0 1 Y N N -71.960 22.413 23.743 4.698 2.717 0.376 CAG Z99 7 Z99 CAH CAH C 0 1 Y N N -65.099 21.959 21.963 0.810 -3.320 -0.761 CAH Z99 8 Z99 CAI CAI C 0 1 Y N N -71.956 23.407 22.753 3.705 3.262 -0.435 CAI Z99 9 Z99 CAJ CAJ C 0 1 Y N N -66.522 20.511 23.267 2.662 -2.821 0.669 CAJ Z99 10 Z99 CAK CAK C 0 1 Y N N -70.933 21.463 23.793 4.552 1.436 0.870 CAK Z99 11 Z99 CAL CAL C 0 1 Y N N -66.224 22.455 21.289 0.625 -1.970 -0.993 CAL Z99 12 Z99 CAM CAM C 0 1 Y N N -70.917 23.453 21.811 2.595 2.510 -0.768 CAM Z99 13 Z99 CAN CAN C 0 1 N N N -69.230 21.504 19.763 0.041 0.912 0.165 CAN Z99 14 Z99 CAO CAO C 0 1 N N N -69.053 19.288 17.300 -3.235 1.902 -0.921 CAO Z99 15 Z99 OAP OAP O 0 1 N N N -68.896 20.557 22.910 3.310 -0.573 1.032 OAP Z99 16 Z99 CAQ CAQ C 0 1 N N N -71.401 19.730 16.392 -4.971 0.785 0.653 CAQ Z99 17 Z99 CAR CAR C 0 1 N N N -67.065 21.107 18.507 -1.359 -1.134 0.093 CAR Z99 18 Z99 CAS CAS C 0 1 Y N N -67.640 21.018 22.594 2.482 -1.463 0.433 CAS Z99 19 Z99 CAT CAT C 0 1 Y N N -69.890 21.506 22.856 3.434 0.681 0.535 CAT Z99 20 Z99 CAU CAU C 0 1 Y N N -67.493 21.990 21.593 1.456 -1.039 -0.396 CAU Z99 21 Z99 CAV CAV C 0 1 Y N N -69.886 22.507 21.876 2.455 1.221 -0.286 CAV Z99 22 Z99 CAW CAW C 0 1 N N N -68.766 22.513 20.858 1.235 0.425 -0.660 CAW Z99 23 Z99 CAX CAX C 0 1 N N S -70.404 19.937 17.534 -3.839 0.627 -0.329 CAX Z99 24 Z99 CAY CAY C 0 1 N N S -68.495 21.615 18.380 -1.245 0.291 -0.384 CAY Z99 25 Z99 CAZ CAZ C 0 1 N N S -69.180 20.818 17.218 -2.450 1.093 0.113 CAZ Z99 26 Z99 HNAA HNAA H 0 0 N N N -67.986 23.099 17.081 -1.229 1.262 -2.199 HNAA Z99 27 Z99 HNAB HNAB H 0 0 N N N -69.387 23.374 17.874 -0.410 -0.185 -2.204 HNAB Z99 28 Z99 HOAC HOAC H 0 0 N N N -65.992 19.727 18.985 -2.085 -2.934 -0.288 HOAC Z99 29 Z99 HOAD HOAD H 0 0 N N N -73.052 19.169 15.962 -6.903 0.514 0.980 HOAD Z99 30 Z99 HAF HAF H 0 1 N N N -64.383 20.593 23.473 1.971 -4.800 0.256 HAF Z99 31 Z99 HAG HAG H 0 1 N N N -72.759 22.381 24.469 5.567 3.302 0.639 HAG Z99 32 Z99 HAH HAH H 0 1 N N N -64.116 22.332 21.717 0.158 -4.042 -1.230 HAH Z99 33 Z99 HAI HAI H 0 1 N N N -72.752 24.136 22.716 3.815 4.264 -0.823 HAI Z99 34 Z99 HAJ HAJ H 0 1 N N N -66.647 19.756 24.029 3.455 -3.155 1.322 HAJ Z99 35 Z99 HAK HAK H 0 1 N N N -70.944 20.696 24.554 5.309 1.020 1.519 HAK Z99 36 Z99 HAL HAL H 0 1 N N N -66.100 23.208 20.525 -0.171 -1.640 -1.644 HAL Z99 37 Z99 HAM HAM H 0 1 N N N -70.912 24.212 21.042 1.827 2.935 -1.398 HAM Z99 38 Z99 HAN HAN H 0 1 N N N -70.300 21.682 19.583 0.174 0.614 1.205 HAN Z99 39 Z99 HANA HANA H 0 0 N N N -69.051 20.490 20.151 -0.024 1.998 0.103 HANA Z99 40 Z99 HAO HAO H 0 1 N N N -68.733 18.555 16.545 -2.892 1.864 -1.956 HAO Z99 41 Z99 HAOA HAOA H 0 0 N N N -68.440 18.655 17.959 -3.656 2.855 -0.601 HAOA Z99 42 Z99 HAW HAW H 0 1 N N N -68.545 23.496 20.418 1.022 0.571 -1.720 HAW Z99 43 Z99 HAX HAX H 0 1 N N N -71.155 19.931 18.338 -3.894 -0.250 -0.974 HAX Z99 44 Z99 HAZ HAZ H 0 1 N N N -68.976 21.604 16.476 -2.355 1.513 1.114 HAZ Z99 45 # # 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 Z99 NAA CAY SING N N 1 Z99 NAA HNAA SING N N 2 Z99 NAA HNAB SING N N 3 Z99 OAB CAQ DOUB N N 4 Z99 CAR OAC SING N N 5 Z99 OAC HOAC SING N N 6 Z99 CAQ OAD SING N N 7 Z99 OAD HOAD SING N N 8 Z99 OAE CAR DOUB N N 9 Z99 CAH CAF DOUB Y N 10 Z99 CAF CAJ SING Y N 11 Z99 CAF HAF SING N N 12 Z99 CAI CAG DOUB Y N 13 Z99 CAG CAK SING Y N 14 Z99 CAG HAG SING N N 15 Z99 CAL CAH SING Y N 16 Z99 CAH HAH SING N N 17 Z99 CAM CAI SING Y N 18 Z99 CAI HAI SING N N 19 Z99 CAS CAJ DOUB Y N 20 Z99 CAJ HAJ SING N N 21 Z99 CAT CAK DOUB Y N 22 Z99 CAK HAK SING N N 23 Z99 CAL CAU DOUB Y N 24 Z99 CAL HAL SING N N 25 Z99 CAM CAV DOUB Y N 26 Z99 CAM HAM SING N N 27 Z99 CAY CAN SING N N 28 Z99 CAN CAW SING N N 29 Z99 CAN HAN SING N N 30 Z99 CAN HANA SING N N 31 Z99 CAZ CAO SING N N 32 Z99 CAO CAX SING N N 33 Z99 CAO HAO SING N N 34 Z99 CAO HAOA SING N N 35 Z99 CAS OAP SING N N 36 Z99 CAT OAP SING N N 37 Z99 CAQ CAX SING N N 38 Z99 CAY CAR SING N N 39 Z99 CAU CAS SING Y N 40 Z99 CAV CAT SING Y N 41 Z99 CAW CAU SING N N 42 Z99 CAW CAV SING N N 43 Z99 CAW HAW SING N N 44 Z99 CAZ CAX SING N N 45 Z99 CAX HAX SING N N 46 Z99 CAZ CAY SING N N 47 Z99 CAZ HAZ SING N N 48 # # 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 Z99 SMILES_CANONICAL CACTVS 3.352 "N[C@@](CC1c2ccccc2Oc3ccccc13)([C@H]4C[C@@H]4C(O)=O)C(O)=O" Z99 SMILES CACTVS 3.352 "N[C](CC1c2ccccc2Oc3ccccc13)([CH]4C[CH]4C(O)=O)C(O)=O" Z99 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)C(c3ccccc3O2)C[C@]([C@H]4C[C@@H]4C(=O)O)(C(=O)O)N" Z99 SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)C(c3ccccc3O2)CC(C4CC4C(=O)O)(C(=O)O)N" Z99 InChI InChI 1.03 "InChI=1S/C20H19NO5/c21-20(19(24)25,15-9-13(15)18(22)23)10-14-11-5-1-3-7-16(11)26-17-8-4-2-6-12(14)17/h1-8,13-15H,9-10,21H2,(H,22,23)(H,24,25)/t13-,15-,20-/m0/s1" Z99 InChIKey InChI 1.03 VLZBRVJVCCNPRJ-KPHUOKFYSA-N # _pdbx_chem_comp_identifier.comp_id Z99 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.6.1 _pdbx_chem_comp_identifier.identifier "(1S,2S)-2-[(2S)-2-azanyl-1-hydroxy-1-oxo-3-(9H-xanthen-9-yl)propan-2-yl]cyclopropane-1-carboxylic 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 Z99 "Create component" 2009-12-01 RCSB Z99 "Modify aromatic_flag" 2011-06-04 RCSB Z99 "Modify descriptor" 2011-06-04 RCSB Z99 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id Z99 _pdbx_chem_comp_synonyms.name "(1S,2S)-2-[(2S)-2-amino-1-hydroxy-1-oxo-3-(9H-xanthen-9-yl)propan-2-yl]cyclopropane-1-carboxylic acid" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##