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 #