data_3LV
# 
_chem_comp.id                                    3LV 
_chem_comp.name                                  "4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-[(dipropylamino)methyl]benzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H30 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-02-26 
_chem_comp.pdbx_modified_date                    2012-05-11 
_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                        378.463 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3LV 
_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        3LVI 
_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 
3LV C1   C1   C 0 1 N N N 23.726 19.912 64.957 -2.974 3.032  0.427  C1   3LV 1  
3LV O1   O1   O 0 1 N N N 22.558 19.845 65.419 -3.013 4.372  0.569  O1   3LV 2  
3LV C2   C2   C 0 1 Y N N 24.328 18.688 64.317 -1.684 2.321  0.496  C2   3LV 3  
3LV O2   O2   O 0 1 N N N 24.400 20.979 64.962 -4.002 2.410  0.245  O2   3LV 4  
3LV C3   C3   C 0 1 Y N N 25.594 18.764 63.730 -1.642 0.931  0.354  C3   3LV 5  
3LV C4   C4   C 0 1 Y N N 26.115 17.648 63.066 -0.436 0.270  0.420  C4   3LV 6  
3LV C5   C5   C 0 1 Y N N 25.356 16.466 62.976 0.740  0.984  0.627  C5   3LV 7  
3LV N5   N5   N 0 1 N N N 25.731 15.459 62.161 1.959  0.311  0.693  N5   3LV 8  
3LV C6   C6   C 0 1 Y N N 24.084 16.424 63.557 0.701  2.368  0.770  C6   3LV 9  
3LV C7   C7   C 0 1 Y N N 23.562 17.528 64.221 -0.500 3.036  0.700  C7   3LV 10 
3LV C8   C8   C 0 1 N N N 27.511 17.766 62.425 -0.390 -1.229 0.266  C8   3LV 11 
3LV N8   N8   N 0 1 N N N 28.607 17.406 63.343 -1.719 -1.723 -0.117 N8   3LV 12 
3LV C9   C9   C 0 1 N N N 29.878 17.649 62.638 -2.040 -1.352 -1.501 C9   3LV 13 
3LV C10  C10  C 0 1 N N N 30.922 16.681 63.161 -3.542 -1.520 -1.740 C10  3LV 14 
3LV C11  C11  C 0 1 N N N 32.205 16.961 62.397 -3.876 -1.134 -3.182 C11  3LV 15 
3LV C12  C12  C 0 1 N N N 28.616 18.253 64.540 -1.816 -3.176 0.075  C12  3LV 16 
3LV C13  C13  C 0 1 N N N 29.099 19.660 64.160 -1.959 -3.486 1.566  C13  3LV 17 
3LV C14  C14  C 0 1 N N N 28.573 20.647 65.202 -1.999 -5.002 1.770  C14  3LV 18 
3LV C15  C15  C 0 1 N N N 26.701 14.548 62.361 2.432  -0.296 1.795  C15  3LV 19 
3LV O15  O15  O 0 1 N N N 27.464 14.521 63.332 1.859  -0.342 2.863  O15  3LV 20 
3LV C16  C16  C 0 1 N N N 26.986 13.738 61.104 3.783  -0.914 1.510  C16  3LV 21 
3LV C17  C17  C 0 1 N N N 26.057 14.360 60.051 4.241  -0.235 0.198  C17  3LV 22 
3LV C18  C18  C 0 1 N N N 25.018 15.131 60.887 2.888  0.170  -0.434 C18  3LV 23 
3LV C19  C19  C 0 1 N N N 23.735 14.309 61.095 2.407  -0.918 -1.395 C19  3LV 24 
3LV O19  O19  O 0 1 N N N 24.004 13.205 61.947 3.423  -1.181 -2.365 O19  3LV 25 
3LV C20  C20  C 0 1 N N N 24.544 16.414 60.195 3.026  1.505  -1.169 C20  3LV 26 
3LV O20  O20  O 0 1 N N N 25.649 17.227 59.848 3.981  1.371  -2.224 O20  3LV 27 
3LV HO1  HO1  H 0 1 N N N 22.299 20.697 65.750 -3.882 4.793  0.520  HO1  3LV 28 
3LV H3   H3   H 0 1 N N N 26.166 19.678 63.788 -2.555 0.376  0.194  H3   3LV 29 
3LV H6   H6   H 0 1 N N N 23.498 15.519 63.489 1.616  2.919  0.931  H6   3LV 30 
3LV H7   H7   H 0 1 N N N 22.575 17.487 64.657 -0.529 4.110  0.810  H7   3LV 31 
3LV H8   H8   H 0 1 N N N 27.550 17.088 61.560 0.332  -1.493 -0.506 H8   3LV 32 
3LV H8A  H8A  H 0 1 N N N 27.657 18.809 62.108 -0.093 -1.681 1.212  H8A  3LV 33 
3LV H9   H9   H 0 1 N N N 29.738 17.494 61.558 -1.759 -0.312 -1.673 H9   3LV 34 
3LV H9A  H9A  H 0 1 N N N 30.209 18.683 62.817 -1.489 -1.995 -2.187 H9A  3LV 35 
3LV H10  H10  H 0 1 N N N 31.078 16.833 64.239 -3.822 -2.560 -1.568 H10  3LV 36 
3LV H10A H10A H 0 0 N N N 30.598 15.643 62.996 -4.093 -0.877 -1.054 H10A 3LV 37 
3LV H11  H11  H 0 1 N N N 32.995 16.279 62.744 -4.946 -1.254 -3.352 H11  3LV 38 
3LV H11A H11A H 0 0 N N N 32.033 16.805 61.322 -3.595 -0.095 -3.354 H11A 3LV 39 
3LV H11B H11B H 0 0 N N N 32.516 18.002 62.572 -3.325 -1.777 -3.868 H11B 3LV 40 
3LV H12  H12  H 0 1 N N N 27.600 18.313 64.956 -2.686 -3.556 -0.461 H12  3LV 41 
3LV H12A H12A H 0 0 N N N 29.294 17.821 65.291 -0.915 -3.654 -0.311 H12A 3LV 42 
3LV H13  H13  H 0 1 N N N 30.199 19.686 64.143 -1.110 -3.069 2.107  H13  3LV 43 
3LV H13A H13A H 0 0 N N N 28.717 19.930 63.164 -2.882 -3.044 1.941  H13A 3LV 44 
3LV H14  H14  H 0 1 N N N 28.909 21.663 64.948 -2.794 -5.430 1.160  H14  3LV 45 
3LV H14A H14A H 0 0 N N N 27.473 20.616 65.214 -1.042 -5.433 1.476  H14A 3LV 46 
3LV H14B H14B H 0 0 N N N 28.958 20.372 66.195 -2.188 -5.222 2.821  H14B 3LV 47 
3LV H16  H16  H 0 1 N N N 28.042 13.817 60.806 4.481  -0.694 2.317  H16  3LV 48 
3LV H16A H16A H 0 0 N N N 26.765 12.671 61.255 3.688  -1.991 1.371  H16A 3LV 49 
3LV H17  H17  H 0 1 N N N 26.608 15.032 59.376 4.856  0.640  0.406  H17  3LV 50 
3LV H17A H17A H 0 0 N N N 25.580 13.587 59.430 4.772  -0.940 -0.442 H17A 3LV 51 
3LV H19  H19  H 0 1 N N N 22.965 14.945 61.555 2.193  -1.829 -0.836 H19  3LV 52 
3LV H19A H19A H 0 0 N N N 23.376 13.940 60.123 1.501  -0.582 -1.900 H19A 3LV 53 
3LV HO19 HO19 H 0 0 N N N 23.209 12.700 62.073 3.185  -1.863 -3.009 HO19 3LV 54 
3LV H20  H20  H 0 1 N N N 23.991 16.148 59.282 2.061  1.790  -1.587 H20  3LV 55 
3LV H20A H20A H 0 0 N N N 23.887 16.971 60.879 3.361  2.272  -0.471 H20A 3LV 56 
3LV HO20 HO20 H 0 0 N N N 25.340 18.017 59.421 4.119  2.181  -2.734 HO20 3LV 57 
# 
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 
3LV C2  C1   SING N N 1  
3LV C1  O2   DOUB N N 2  
3LV C1  O1   SING N N 3  
3LV O1  HO1  SING N N 4  
3LV C3  C2   DOUB Y N 5  
3LV C7  C2   SING Y N 6  
3LV C4  C3   SING Y N 7  
3LV C3  H3   SING N N 8  
3LV C8  C4   SING N N 9  
3LV C5  C4   DOUB Y N 10 
3LV N5  C5   SING N N 11 
3LV C5  C6   SING Y N 12 
3LV C18 N5   SING N N 13 
3LV N5  C15  SING N N 14 
3LV C6  C7   DOUB Y N 15 
3LV C6  H6   SING N N 16 
3LV C7  H7   SING N N 17 
3LV C8  N8   SING N N 18 
3LV C8  H8   SING N N 19 
3LV C8  H8A  SING N N 20 
3LV C9  N8   SING N N 21 
3LV N8  C12  SING N N 22 
3LV C9  C10  SING N N 23 
3LV C9  H9   SING N N 24 
3LV C9  H9A  SING N N 25 
3LV C11 C10  SING N N 26 
3LV C10 H10  SING N N 27 
3LV C10 H10A SING N N 28 
3LV C11 H11  SING N N 29 
3LV C11 H11A SING N N 30 
3LV C11 H11B SING N N 31 
3LV C13 C12  SING N N 32 
3LV C12 H12  SING N N 33 
3LV C12 H12A SING N N 34 
3LV C13 C14  SING N N 35 
3LV C13 H13  SING N N 36 
3LV C13 H13A SING N N 37 
3LV C14 H14  SING N N 38 
3LV C14 H14A SING N N 39 
3LV C14 H14B SING N N 40 
3LV C16 C15  SING N N 41 
3LV C15 O15  DOUB N N 42 
3LV C17 C16  SING N N 43 
3LV C16 H16  SING N N 44 
3LV C16 H16A SING N N 45 
3LV C17 C18  SING N N 46 
3LV C17 H17  SING N N 47 
3LV C17 H17A SING N N 48 
3LV C20 C18  SING N N 49 
3LV C18 C19  SING N N 50 
3LV C19 O19  SING N N 51 
3LV C19 H19  SING N N 52 
3LV C19 H19A SING N N 53 
3LV O19 HO19 SING N N 54 
3LV O20 C20  SING N N 55 
3LV C20 H20  SING N N 56 
3LV C20 H20A SING N N 57 
3LV O20 HO20 SING N N 58 
# 
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 
3LV SMILES_CANONICAL CACTVS               3.352 "CCCN(CCC)Cc1cc(ccc1N2C(=O)CCC2(CO)CO)C(O)=O"                                                                                                        
3LV SMILES           CACTVS               3.352 "CCCN(CCC)Cc1cc(ccc1N2C(=O)CCC2(CO)CO)C(O)=O"                                                                                                        
3LV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCN(CCC)Cc1cc(ccc1N2C(=O)CCC2(CO)CO)C(=O)O"                                                                                                        
3LV SMILES           "OpenEye OEToolkits" 1.7.0 "CCCN(CCC)Cc1cc(ccc1N2C(=O)CCC2(CO)CO)C(=O)O"                                                                                                        
3LV InChI            InChI                1.03  "InChI=1S/C20H30N2O5/c1-3-9-21(10-4-2)12-16-11-15(19(26)27)5-6-17(16)22-18(25)7-8-20(22,13-23)14-24/h5-6,11,23-24H,3-4,7-10,12-14H2,1-2H3,(H,26,27)" 
3LV InChIKey         InChI                1.03  IYODICUSAICAQL-UHFFFAOYSA-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 
3LV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "4-[2,2-bis(hydroxymethyl)-5-oxo-pyrrolidin-1-yl]-3-[(dipropylamino)methyl]benzoic 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 
3LV "Create component"     2010-02-26 RCSB 
3LV "Modify aromatic_flag" 2011-06-04 RCSB 
3LV "Modify descriptor"    2011-06-04 RCSB 
# 
