data_PVE
# 
_chem_comp.id                                    PVE 
_chem_comp.name                                  "(1S)-1-CARBOXY-5-[(3-CARBOXYPROPANOYL)AMINO]-8,9-DIHYDROXY-1,2,3,4-TETRAHYDROPYRIMIDO[1,2-A]QUINOLIN-11-IUM" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C17 H18 N3 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2008-10-14 
_chem_comp.pdbx_modified_date                    2024-09-27 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        376.341 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PVE 
_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        2W16 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
PVE O23  O23  O 0 1 N N N N N N -69.868 -26.617 24.001 -69.868 -26.617 24.001 O23  PVE 1  
PVE C22  C22  C 0 1 N N N N N N -68.656 -26.389 23.781 -68.656 -26.389 23.781 C22  PVE 2  
PVE O24  O24  O 0 1 N N N N N N -67.806 -26.210 24.700 -67.806 -26.210 24.700 O24  PVE 3  
PVE C21  C21  C 0 1 N N N N N N -68.211 -26.330 22.327 -68.211 -26.330 22.327 C21  PVE 4  
PVE C20  C20  C 0 1 N N N N N N -69.067 -27.229 21.432 -69.067 -27.229 21.432 C20  PVE 5  
PVE C18  C18  C 0 1 N N N N N N -68.754 -28.685 21.728 -68.754 -28.685 21.728 C18  PVE 6  
PVE O19  O19  O 0 1 N N N N N N -68.540 -29.034 22.888 -68.540 -29.034 22.888 O19  PVE 7  
PVE N17  N17  N 0 1 N N N N N N -68.725 -29.541 20.688 -68.725 -29.541 20.688 N17  PVE 8  
PVE C3   C3   C 0 1 Y N N N N N -68.445 -30.905 20.904 -68.445 -30.905 20.904 C3   PVE 9  
PVE C4   C4   C 0 1 Y N N N N N -67.153 -31.418 20.726 -67.153 -31.418 20.726 C4   PVE 10 
PVE C10  C10  C 0 1 Y N N N N N -66.897 -32.781 20.957 -66.897 -32.781 20.957 C10  PVE 11 
PVE C5   C5   C 0 1 Y N N N N N -65.595 -33.284 20.779 -65.595 -33.284 20.779 C5   PVE 12 
PVE C6   C6   C 0 1 Y N N N N N -65.308 -34.626 20.995 -65.308 -34.626 20.995 C6   PVE 13 
PVE O25  O25  O 0 1 N N N N N N -64.080 -35.182 20.843 -64.080 -35.182 20.843 O25  PVE 14 
PVE C7   C7   C 0 1 Y N N N N N -66.302 -35.477 21.392 -66.302 -35.477 21.392 C7   PVE 15 
PVE O26  O26  O 0 1 N N N N N N -65.867 -36.760 21.593 -65.867 -36.760 21.593 O26  PVE 16 
PVE C8   C8   C 0 1 Y N N N N N -67.626 -34.994 21.578 -67.626 -34.994 21.578 C8   PVE 17 
PVE C9   C9   C 0 1 Y N N N N N -67.946 -33.624 21.364 -67.946 -33.624 21.364 C9   PVE 18 
PVE N1   N1   N 1 1 Y N N N N N -69.202 -33.083 21.560 -69.202 -33.083 21.560 N1   PVE 19 
PVE C14  C14  C 0 1 N N S N N N -70.340 -33.934 21.944 -70.340 -33.934 21.944 C14  PVE 20 
PVE C15  C15  C 0 1 N N N N N N -70.789 -34.576 20.633 -70.789 -34.576 20.633 C15  PVE 21 
PVE O16  O16  O 0 1 N N N N N N -70.826 -33.878 19.622 -70.826 -33.878 19.622 O16  PVE 22 
PVE C2   C2   C 0 1 Y N N N N N -69.465 -31.759 21.324 -69.465 -31.759 21.324 C2   PVE 23 
PVE N11  N11  N 0 1 N N N N N N -70.711 -31.198 21.477 -70.711 -31.198 21.477 N11  PVE 24 
PVE C12  C12  C 0 1 N N N N N N -71.909 -31.864 21.977 -71.909 -31.864 21.977 C12  PVE 25 
PVE C13  C13  C 0 1 N N N N N N -71.469 -33.164 22.645 -71.469 -33.164 22.645 C13  PVE 26 
PVE OXT  OXT  O 0 1 N Y N N N N -71.105 -35.819 20.587 -71.105 -35.819 20.587 OXT  PVE 27 
PVE H24  H24  H 0 1 N N N N N N -68.234 -26.277 25.545 -68.234 -26.277 25.545 H24  PVE 28 
PVE H211 H211 H 0 0 N N N N N N -68.301 -25.292 21.973 -68.301 -25.292 21.973 H211 PVE 29 
PVE H212 H212 H 0 0 N N N N N N -67.171 -26.683 22.273 -67.171 -26.683 22.273 H212 PVE 30 
PVE H201 H201 H 0 0 N N N N N N -70.132 -27.036 21.630 -70.132 -27.036 21.629 H201 PVE 31 
PVE H202 H202 H 0 0 N N N N N N -68.844 -27.014 20.377 -68.844 -27.014 20.376 H202 PVE 32 
PVE H17  H17  H 0 1 N N N N N N -68.902 -29.208 19.762 -68.902 -29.208 19.762 H17  PVE 33 
PVE H4   H4   H 0 1 N N N N N N -66.353 -30.765 20.411 -66.353 -30.765 20.411 H4   PVE 34 
PVE H5   H5   H 0 1 N N N N N N -64.805 -32.615 20.469 -64.805 -32.616 20.469 H5   PVE 35 
PVE H25  H25  H 0 1 N N N N N N -63.903 -35.312 19.919 -63.903 -35.312 19.919 H25  PVE 36 
PVE H26  H26  H 0 1 N N N N N N -65.766 -37.196 20.755 -65.766 -37.196 20.755 H26  PVE 37 
PVE H8   H8   H 0 1 N N N N N N -68.402 -35.678 21.887 -68.402 -35.678 21.887 H8   PVE 38 
PVE H14  H14  H 0 1 N N N N N N -70.049 -34.682 22.696 -70.049 -34.682 22.696 H14  PVE 39 
PVE H131 H131 H 0 0 N N N N N N -72.346 -33.828 22.680 -72.346 -33.827 22.680 H131 PVE 40 
PVE H132 H132 H 0 0 N N N N N N -71.070 -32.876 23.629 -71.070 -32.876 23.628 H132 PVE 41 
PVE HOT  HOT  H 0 1 N N N N N N -71.346 -36.052 19.698 -71.346 -36.052 19.698 HOT  PVE 42 
PVE H11  H11  H 0 1 N N N N N N -70.806 -30.236 21.220 -70.806 -30.236 21.220 H11  PVE 43 
PVE H121 H121 H 0 0 N N N N N N -72.424 -31.220 22.705 -72.424 -31.220 22.705 H121 PVE 44 
PVE H122 H122 H 0 0 N N N N N N -72.607 -32.071 21.153 -72.607 -32.071 21.153 H122 PVE 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 
PVE O23 C22  DOUB N N 1  
PVE C22 O24  SING N N 2  
PVE C22 C21  SING N N 3  
PVE C21 C20  SING N N 4  
PVE C20 C18  SING N N 5  
PVE C18 O19  DOUB N N 6  
PVE C18 N17  SING N N 7  
PVE N17 C3   SING N N 8  
PVE C3  C4   DOUB Y N 9  
PVE C3  C2   SING Y N 10 
PVE C4  C10  SING Y N 11 
PVE C10 C5   SING Y N 12 
PVE C10 C9   DOUB Y N 13 
PVE C5  C6   DOUB Y N 14 
PVE C6  O25  SING N N 15 
PVE C6  C7   SING Y N 16 
PVE C7  O26  SING N N 17 
PVE C7  C8   DOUB Y N 18 
PVE C8  C9   SING Y N 19 
PVE C9  N1   SING Y N 20 
PVE N1  C14  SING N N 21 
PVE N1  C2   DOUB Y N 22 
PVE C14 C15  SING N N 23 
PVE C14 C13  SING N N 24 
PVE C15 O16  DOUB N N 25 
PVE C15 OXT  SING N N 26 
PVE C2  N11  SING N N 27 
PVE N11 C12  SING N N 28 
PVE C12 C13  SING N N 29 
PVE O24 H24  SING N N 30 
PVE C21 H211 SING N N 31 
PVE C21 H212 SING N N 32 
PVE C20 H201 SING N N 33 
PVE C20 H202 SING N N 34 
PVE N17 H17  SING N N 35 
PVE C4  H4   SING N N 36 
PVE C5  H5   SING N N 37 
PVE O25 H25  SING N N 38 
PVE O26 H26  SING N N 39 
PVE C8  H8   SING N N 40 
PVE C14 H14  SING N N 41 
PVE C13 H131 SING N N 42 
PVE C13 H132 SING N N 43 
PVE OXT HOT  SING N N 44 
PVE N11 H11  SING N N 45 
PVE C12 H121 SING N N 46 
PVE C12 H122 SING N N 47 
# 
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 
PVE SMILES           ACDLabs              10.04 "O=C(O)CCC(=O)Nc1cc3c([n+]2c1NCCC2C(=O)O)cc(O)c(O)c3"                                                                                                                
PVE SMILES_CANONICAL CACTVS               3.341 "OC(=O)CCC(=O)Nc1cc2cc(O)c(O)cc2[n+]3[C@@H](CCNc13)C(O)=O"                                                                                                           
PVE SMILES           CACTVS               3.341 "OC(=O)CCC(=O)Nc1cc2cc(O)c(O)cc2[n+]3[CH](CCNc13)C(O)=O"                                                                                                             
PVE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c2cc(c(cc2[n+]3c(c1NC(=O)CCC(=O)O)NCC[C@H]3C(=O)O)O)O"                                                                                                            
PVE SMILES           "OpenEye OEToolkits" 1.5.0 "c1c2cc(c(cc2[n+]3c(c1NC(=O)CCC(=O)O)NCCC3C(=O)O)O)O"                                                                                                                
PVE InChI            InChI                1.03  "InChI=1S/C17H17N3O7/c21-12-6-8-5-9(19-14(23)1-2-15(24)25)16-18-4-3-10(17(26)27)20(16)11(8)7-13(12)22/h5-7,10H,1-4H2,(H5,18,19,21,22,23,24,25,26,27)/p+1/t10-/m0/s1" 
PVE InChIKey         InChI                1.03  PKIXPGNFUHEBHN-JTQLQIEISA-O                                                                                                                                          
# 
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 
PVE "SYSTEMATIC NAME" ACDLabs              10.04 "(1S)-1-carboxy-5-[(3-carboxypropanoyl)amino]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium"               
PVE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1S)-8,9-dihydroxy-5-[(4-hydroxy-4-oxo-butanoyl)amino]-1,2,3,4-tetrahydropyrimido[3,2-a]quinolin-11-ium-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 
PVE "Create component"     2008-10-14 EBI  
PVE "Modify aromatic_flag" 2011-06-04 RCSB 
PVE "Modify descriptor"    2011-06-04 RCSB 
PVE "Modify PCM"           2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            PVE 
_pdbx_chem_comp_pcm.modified_residue_id                ? 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain and backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               N-terminal 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
