data_RJP # _chem_comp.id RJP _chem_comp.name "(1R,5R)-1,5-dihydroxy-4-oxo-3-[3-oxo-3-(phenylamino)propyl]cyclohex-2-ene-1-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H17 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-06-03 _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 319.309 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RJP _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 3N86 _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 RJP OAA OAA O 0 1 N N N 24.848 55.244 98.479 -2.539 -0.141 -1.205 OAA RJP 1 RJP OAB OAB O 0 1 N N N 17.982 52.370 97.229 4.421 -3.017 0.477 OAB RJP 2 RJP OAC OAC O 0 1 N N N 16.986 54.284 96.915 5.066 -1.703 -1.179 OAC RJP 3 RJP OAD OAD O 0 1 N N N 19.701 56.790 93.437 4.022 3.044 -0.037 OAD RJP 4 RJP OAE OAE O 0 1 N N N 22.365 56.012 94.358 1.500 2.593 -0.810 OAE RJP 5 RJP OAF OAF O 0 1 N N N 19.148 52.800 94.715 3.698 -0.726 1.832 OAF RJP 6 RJP CAG CAG C 0 1 N N N 22.730 54.190 98.054 -0.854 0.299 0.388 CAG RJP 7 RJP CAH CAH C 0 1 N N N 22.641 54.982 96.780 0.073 0.112 -0.815 CAH RJP 8 RJP CAI CAI C 0 1 N N N 20.376 53.980 96.516 2.233 -0.763 -0.052 CAI RJP 9 RJP CAJ CAJ C 0 1 Y N N 25.933 55.593 103.575 -7.207 -0.595 -0.273 CAJ RJP 10 RJP CAK CAK C 0 1 Y N N 26.271 56.126 102.319 -6.163 -1.304 -0.838 CAK RJP 11 RJP CAL CAL C 0 1 Y N N 24.822 54.768 103.783 -6.952 0.389 0.664 CAL RJP 12 RJP CAM CAM C 0 1 Y N N 25.479 55.790 101.209 -4.861 -1.031 -0.468 CAM RJP 13 RJP CAN CAN C 0 1 Y N N 24.045 54.465 102.664 -5.652 0.663 1.043 CAN RJP 14 RJP CAO CAO C 0 1 N N N 18.760 55.198 95.119 4.304 0.634 -0.064 CAO RJP 15 RJP NAP NAP N 0 1 N N N 23.573 54.565 100.285 -3.283 0.235 0.851 NAP RJP 16 RJP CAQ CAQ C 0 1 N N N 23.823 54.749 98.963 -2.285 0.115 -0.047 CAQ RJP 17 RJP CAR CAR C 0 1 N N N 17.932 53.503 96.715 4.434 -1.834 -0.157 CAR RJP 18 RJP CAS CAS C 0 1 N N N 21.329 54.861 96.088 1.504 0.296 -0.380 CAS RJP 19 RJP CAT CAT C 0 1 Y N N 24.382 54.944 101.377 -4.601 -0.044 0.473 CAT RJP 20 RJP CAU CAU C 0 1 N N R 19.930 55.574 94.182 3.418 1.812 0.363 CAU RJP 21 RJP CAV CAV C 0 1 N N N 21.225 55.571 94.954 2.079 1.645 -0.323 CAV RJP 22 RJP CAW CAW C 0 1 N N R 19.050 53.872 95.781 3.659 -0.670 0.404 CAW RJP 23 RJP HOAB HOAB H 0 0 N N N 17.210 52.231 97.765 4.933 -3.734 0.079 HOAB RJP 24 RJP HOAD HOAD H 0 0 N N N 20.525 57.248 93.317 3.510 3.829 0.204 HOAD RJP 25 RJP HOAF HOAF H 0 0 N N N 18.319 52.733 94.256 3.306 -1.527 2.205 HOAF RJP 26 RJP HAG HAG H 0 1 N N N 21.765 54.244 98.578 -0.609 -0.437 1.153 HAG RJP 27 RJP HAGA HAGA H 0 0 N N N 22.966 53.144 97.811 -0.724 1.303 0.794 HAGA RJP 28 RJP HAH HAH H 0 1 N N N 22.800 56.042 97.026 -0.057 -0.891 -1.221 HAH RJP 29 RJP HAHA HAHA H 0 0 N N N 23.422 54.617 96.097 -0.172 0.848 -1.581 HAHA RJP 30 RJP HAI HAI H 0 1 N N N 20.566 53.359 97.379 1.777 -1.740 -0.114 HAI RJP 31 RJP HAJ HAJ H 0 1 N N N 26.561 55.832 104.420 -8.224 -0.807 -0.568 HAJ RJP 32 RJP HAK HAK H 0 1 N N N 27.123 56.781 102.210 -6.366 -2.072 -1.570 HAK RJP 33 RJP HAL HAL H 0 1 N N N 24.578 54.384 104.762 -7.769 0.944 1.100 HAL RJP 34 RJP HAM HAM H 0 1 N N N 25.717 56.184 100.232 -4.046 -1.586 -0.909 HAM RJP 35 RJP HAN HAN H 0 1 N N N 23.165 53.850 102.784 -5.453 1.431 1.775 HAN RJP 36 RJP HAO HAO H 0 1 N N N 18.644 55.974 95.889 4.399 0.624 -1.150 HAO RJP 37 RJP HAOA HAOA H 0 0 N N N 17.832 55.120 94.533 5.291 0.735 0.388 HAOA RJP 38 RJP HNAP HNAP H 0 0 N N N 22.714 54.107 100.511 -3.087 0.515 1.759 HNAP RJP 39 RJP HAU HAU H 0 1 N N N 20.003 54.802 93.402 3.282 1.800 1.445 HAU RJP 40 # 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 RJP OAA CAQ DOUB N N 1 RJP CAR OAB SING N N 2 RJP OAB HOAB SING N N 3 RJP CAR OAC DOUB N N 4 RJP OAD CAU SING N N 5 RJP OAD HOAD SING N N 6 RJP OAE CAV DOUB N N 7 RJP OAF CAW SING N N 8 RJP OAF HOAF SING N N 9 RJP CAH CAG SING N N 10 RJP CAG CAQ SING N N 11 RJP CAG HAG SING N N 12 RJP CAG HAGA SING N N 13 RJP CAS CAH SING N N 14 RJP CAH HAH SING N N 15 RJP CAH HAHA SING N N 16 RJP CAW CAI SING N N 17 RJP CAS CAI DOUB N N 18 RJP CAI HAI SING N N 19 RJP CAK CAJ DOUB Y N 20 RJP CAJ CAL SING Y N 21 RJP CAJ HAJ SING N N 22 RJP CAM CAK SING Y N 23 RJP CAK HAK SING N N 24 RJP CAN CAL DOUB Y N 25 RJP CAL HAL SING N N 26 RJP CAM CAT DOUB Y N 27 RJP CAM HAM SING N N 28 RJP CAT CAN SING Y N 29 RJP CAN HAN SING N N 30 RJP CAU CAO SING N N 31 RJP CAO CAW SING N N 32 RJP CAO HAO SING N N 33 RJP CAO HAOA SING N N 34 RJP CAQ NAP SING N N 35 RJP NAP CAT SING N N 36 RJP NAP HNAP SING N N 37 RJP CAW CAR SING N N 38 RJP CAV CAS SING N N 39 RJP CAU CAV SING N N 40 RJP CAU HAU SING N N 41 # 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 RJP SMILES ACDLabs 12.01 "O=C(O)C1(O)C=C(C(=O)C(O)C1)CCC(=O)Nc2ccccc2" RJP SMILES_CANONICAL CACTVS 3.370 "O[C@@H]1C[C@@](O)(C=C(CCC(=O)Nc2ccccc2)C1=O)C(O)=O" RJP SMILES CACTVS 3.370 "O[CH]1C[C](O)(C=C(CCC(=O)Nc2ccccc2)C1=O)C(O)=O" RJP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)NC(=O)CCC2=C[C@](C[C@H](C2=O)O)(C(=O)O)O" RJP SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)NC(=O)CCC2=CC(CC(C2=O)O)(C(=O)O)O" RJP InChI InChI 1.03 "InChI=1S/C16H17NO6/c18-12-9-16(23,15(21)22)8-10(14(12)20)6-7-13(19)17-11-4-2-1-3-5-11/h1-5,8,12,18,23H,6-7,9H2,(H,17,19)(H,21,22)/t12-,16+/m1/s1" RJP InChIKey InChI 1.03 LCRSMARNUPCDAZ-WBMJQRKESA-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 RJP "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,5R)-1,5-dihydroxy-4-oxo-3-[3-oxo-3-(phenylamino)propyl]cyclohex-2-ene-1-carboxylic acid" RJP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(1R,5R)-1,5-dihydroxy-4-oxo-3-(3-oxo-3-phenylazanyl-propyl)cyclohex-2-ene-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 RJP "Create component" 2010-06-03 RCSB RJP "Modify aromatic_flag" 2011-06-04 RCSB RJP "Modify descriptor" 2011-06-04 RCSB #