data_V45
# 
_chem_comp.id                                    V45 
_chem_comp.name                                  "(2S)-2-{(5S)-5-[(3-chlorophenyl)methyl]-2-oxo-1,3-oxazolidin-3-yl}-4-methyl-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}pentanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H30 Cl N3 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-07-14 
_chem_comp.pdbx_modified_date                    2017-12-08 
_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                        463.954 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     V45 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        5WEJ 
_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 
V45 C06 C1  C  0 1 N N S 14.016 47.807 -9.472  2.474  1.051  -0.770 C06 V45 1  
V45 C08 C2  C  0 1 N N N 15.518 47.281 -11.171 1.217  -0.312 0.561  C08 V45 2  
V45 C10 C3  C  0 1 N N S 16.053 44.863 -10.523 -0.903 -0.695 -0.698 C10 V45 3  
V45 C11 C4  C  0 1 N N N 16.104 43.983 -9.266  -0.813 -2.222 -0.671 C11 V45 4  
V45 C12 C5  C  0 1 N N N 17.096 44.470 -8.199  0.008  -2.705 -1.868 C12 V45 5  
V45 C13 C6  C  0 1 N N N 18.538 44.408 -8.689  0.204  -4.220 -1.774 C13 V45 6  
V45 C14 C7  C  0 1 N N N 16.941 43.662 -6.905  -0.733 -2.367 -3.164 C14 V45 7  
V45 C15 C8  C  0 1 N N N 15.227 44.188 -11.622 -1.812 -0.226 0.410  C15 V45 8  
V45 C17 C9  C  0 1 N N S 15.150 42.884 -13.737 -3.981 -0.172 1.518  C17 V45 9  
V45 C18 C10 C  0 1 N N N 15.560 43.547 -15.066 -5.429 -0.169 1.023  C18 V45 10 
V45 C19 C11 C  0 1 N N S 15.343 45.071 -15.168 -5.584 0.866  -0.093 C19 V45 11 
V45 C20 C12 C  0 1 N N N 13.765 45.439 -14.808 -5.351 2.292  0.456  C20 V45 12 
V45 C21 C13 C  0 1 N N N 13.492 46.545 -15.438 -6.381 3.113  -0.352 C21 V45 13 
V45 C23 C14 C  0 1 N N N 15.551 45.501 -16.396 -7.011 0.890  -0.597 C23 V45 14 
V45 C25 C15 C  0 1 N N N 15.421 41.368 -13.787 -3.855 -1.100 2.698  C25 V45 15 
V45 C28 C16 C  0 1 N N N 14.553 46.448 -9.188  1.131  0.752  -1.463 C28 V45 16 
V45 N09 N1  N  0 1 N N N 15.408 46.128 -10.271 0.432  -0.123 -0.509 N09 V45 17 
V45 N16 N2  N  0 1 N N N 15.905 43.520 -12.685 -3.098 -0.627 0.442  N16 V45 18 
V45 N22 N3  N  0 1 N N N 14.392 46.502 -16.707 -7.433 2.160  -0.727 N22 V45 19 
V45 O07 O1  O  0 1 N N N 14.772 48.356 -10.551 2.392  0.322  0.488  O07 V45 20 
V45 O24 O2  O  0 1 N N N 16.422 45.237 -17.157 -7.676 -0.092 -0.847 O24 V45 21 
V45 O26 O3  O  0 1 N N N 14.928 40.733 -12.619 -3.105 -2.045 2.646  O26 V45 22 
V45 O27 O4  O  0 1 N N N 14.048 44.193 -11.597 -1.385 0.514  1.271  O27 V45 23 
V45 O29 O5  O  0 1 N N N 16.099 47.302 -12.221 0.890  -0.995 1.511  O29 V45 24 
V45 H1  H1  H  0 1 N N N 13.051 48.183 -9.101  2.579  2.121  -0.586 H1  V45 25 
V45 H3  H3  H  0 1 N N N 17.077 45.023 -10.890 -1.304 -0.371 -1.658 H3  V45 26 
V45 H4  H4  H  0 1 N N N 15.099 43.961 -8.819  -0.330 -2.541 0.253  H4  V45 27 
V45 H5  H5  H  0 1 N N N 16.394 42.966 -9.568  -1.815 -2.646 -0.722 H5  V45 28 
V45 H6  H6  H  0 1 N N N 16.859 45.520 -7.972  0.980  -2.212 -1.865 H6  V45 29 
V45 H7  H7  H  0 1 N N N 19.211 44.765 -7.895  -0.768 -4.713 -1.776 H7  V45 30 
V45 H8  H8  H  0 1 N N N 18.793 43.370 -8.947  0.788  -4.564 -2.627 H8  V45 31 
V45 H9  H9  H  0 1 N N N 18.650 45.045 -9.579  0.731  -4.461 -0.851 H9  V45 32 
V45 H10 H10 H  0 1 N N N 17.659 44.027 -6.156  -0.872 -1.288 -3.231 H10 V45 33 
V45 H11 H11 H  0 1 N N N 15.918 43.780 -6.519  -0.148 -2.711 -4.017 H11 V45 34 
V45 H12 H12 H  0 1 N N N 17.134 42.599 -7.111  -1.705 -2.860 -3.166 H12 V45 35 
V45 H13 H13 H  0 1 N N N 14.073 43.045 -13.579 -3.697 0.837  1.818  H13 V45 36 
V45 H14 H14 H  0 1 N N N 14.979 43.072 -15.870 -5.683 -1.158 0.641  H14 V45 37 
V45 H15 H15 H  0 1 N N N 16.631 43.350 -15.222 -6.094 0.084  1.849  H15 V45 38 
V45 H16 H16 H  0 1 N N N 15.982 45.577 -14.429 -4.893 0.653  -0.908 H16 V45 39 
V45 H17 H17 H  0 1 N N N 13.645 45.579 -13.724 -5.565 2.340  1.523  H17 V45 40 
V45 H18 H18 H  0 1 N N N 13.099 44.633 -15.149 -4.335 2.629  0.248  H18 V45 41 
V45 H19 H19 H  0 1 N N N 13.738 47.418 -14.816 -6.797 3.909  0.265  H19 V45 42 
V45 H20 H20 H  0 1 N N N 12.428 46.582 -15.717 -5.915 3.532  -1.243 H20 V45 43 
V45 H21 H21 H  0 1 N N N 15.918 40.859 -14.600 -4.435 -0.920 3.591  H21 V45 44 
V45 H23 H23 H  0 1 N N N 13.732 45.719 -9.122  0.569  1.672  -1.622 H23 V45 45 
V45 H24 H24 H  0 1 N N N 15.118 46.450 -8.244  1.295  0.236  -2.409 H24 V45 46 
V45 H25 H25 H  0 1 N N N 16.905 43.493 -12.701 -3.439 -1.219 -0.248 H25 V45 47 
V45 H26 H26 H  0 1 N N N 14.255 47.014 -17.555 -8.319 2.414  -1.031 H26 V45 48 
V45 C1  C17 C  0 1 N N N ?      ?      ?       3.641  0.538  -1.616 C1  V45 49 
V45 C2  C18 C  0 1 Y N N ?      ?      ?       5.534  2.149  -1.330 C2  V45 50 
V45 C3  C19 C  0 1 Y N N ?      ?      ?       6.728  2.529  -0.746 C3  V45 51 
V45 C4  C20 C  0 1 Y N N ?      ?      ?       7.336  1.705  0.183  C4  V45 52 
V45 C5  C21 C  0 1 Y N N ?      ?      ?       6.748  0.502  0.529  C5  V45 53 
V45 C6  C22 C  0 1 Y N N ?      ?      ?       5.552  0.123  -0.055 C6  V45 54 
V45 C7  C23 C  0 1 Y N N ?      ?      ?       4.943  0.950  -0.980 C7  V45 55 
V45 CL1 CL1 CL 0 0 N N N ?      ?      ?       7.510  -0.533 1.696  CL1 V45 56 
V45 H2  H2  H  0 1 N N N ?      ?      ?       3.594  -0.550 -1.677 H2  V45 57 
V45 H22 H22 H  0 1 N N N ?      ?      ?       3.576  0.961  -2.619 H22 V45 58 
V45 H27 H27 H  0 1 N N N ?      ?      ?       5.060  2.793  -2.056 H27 V45 59 
V45 H28 H28 H  0 1 N N N ?      ?      ?       7.187  3.468  -1.016 H28 V45 60 
V45 H29 H29 H  0 1 N N N ?      ?      ?       8.269  2.001  0.638  H29 V45 61 
V45 H30 H30 H  0 1 N N N ?      ?      ?       5.093  -0.817 0.215  H30 V45 62 
# 
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 
V45 O24 C23 DOUB N N 1  
V45 N22 C23 SING N N 2  
V45 N22 C21 SING N N 3  
V45 C23 C19 SING N N 4  
V45 C21 C20 SING N N 5  
V45 C19 C18 SING N N 6  
V45 C19 C20 SING N N 7  
V45 C18 C17 SING N N 8  
V45 C25 C17 SING N N 9  
V45 C25 O26 DOUB N N 10 
V45 C17 N16 SING N N 11 
V45 N16 C15 SING N N 12 
V45 O29 C08 DOUB N N 13 
V45 C15 O27 DOUB N N 14 
V45 C15 C10 SING N N 15 
V45 C08 O07 SING N N 16 
V45 C08 N09 SING N N 17 
V45 O07 C06 SING N N 18 
V45 C10 N09 SING N N 19 
V45 C10 C11 SING N N 20 
V45 N09 C28 SING N N 21 
V45 C06 C28 SING N N 22 
V45 C11 C12 SING N N 23 
V45 C13 C12 SING N N 24 
V45 C12 C14 SING N N 25 
V45 C06 H1  SING N N 26 
V45 C10 H3  SING N N 27 
V45 C11 H4  SING N N 28 
V45 C11 H5  SING N N 29 
V45 C12 H6  SING N N 30 
V45 C13 H7  SING N N 31 
V45 C13 H8  SING N N 32 
V45 C13 H9  SING N N 33 
V45 C14 H10 SING N N 34 
V45 C14 H11 SING N N 35 
V45 C14 H12 SING N N 36 
V45 C17 H13 SING N N 37 
V45 C18 H14 SING N N 38 
V45 C18 H15 SING N N 39 
V45 C19 H16 SING N N 40 
V45 C20 H17 SING N N 41 
V45 C20 H18 SING N N 42 
V45 C21 H19 SING N N 43 
V45 C21 H20 SING N N 44 
V45 C25 H21 SING N N 45 
V45 C28 H23 SING N N 46 
V45 C28 H24 SING N N 47 
V45 N16 H25 SING N N 48 
V45 N22 H26 SING N N 49 
V45 C06 C1  SING N N 50 
V45 C2  C3  SING Y N 51 
V45 C3  C4  DOUB Y N 52 
V45 C4  C5  SING Y N 53 
V45 C5  C6  DOUB Y N 54 
V45 C6  C7  SING Y N 55 
V45 C7  C2  DOUB Y N 56 
V45 C7  C1  SING N N 57 
V45 C5  CL1 SING N N 58 
V45 C1  H2  SING N N 59 
V45 C1  H22 SING N N 60 
V45 C2  H27 SING N N 61 
V45 C3  H28 SING N N 62 
V45 C4  H29 SING N N 63 
V45 C6  H30 SING N N 64 
# 
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 
V45 SMILES           ACDLabs              12.01 "C1(CN(C(O1)=O)C(CC(C)C)C(=O)NC(CC2CCNC2=O)C=O)Cc3cccc(c3)Cl"                                                                                                                                               
V45 InChI            InChI                1.03  "InChI=1S/C23H30ClN3O5/c1-14(2)8-20(22(30)26-18(13-28)11-16-6-7-25-21(16)29)27-12-19(32-23(27)31)10-15-4-3-5-17(24)9-15/h3-5,9,13-14,16,18-20H,6-8,10-12H2,1-2H3,(H,25,29)(H,26,30)/t16-,18-,19?,20-/m0/s1" 
V45 InChIKey         InChI                1.03  HPMLVVHQNDVVJA-ZXBFEJPJSA-N                                                                                                                                                                                 
V45 SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](N1C[C@H](Cc2cccc(Cl)c2)OC1=O)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=O"                                                                                                                                 
V45 SMILES           CACTVS               3.385 "CC(C)C[CH](N1C[CH](Cc2cccc(Cl)c2)OC1=O)C(=O)N[CH](C[CH]3CCNC3=O)C=O"                                                                                                                                       
V45 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)N2CC(OC2=O)Cc3cccc(c3)Cl"                                                                                                                                    
V45 SMILES           "OpenEye OEToolkits" 2.0.6 "CC(C)CC(C(=O)NC(CC1CCNC1=O)C=O)N2CC(OC2=O)Cc3cccc(c3)Cl"                                                                                                                                                   
# 
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 
V45 "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-2-{(5S)-5-[(3-chlorophenyl)methyl]-2-oxo-1,3-oxazolidin-3-yl}-4-methyl-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}pentanamide"                                      
V45 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-[5-[(3-chlorophenyl)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]-4-methyl-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]pentanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
V45 "Create component" 2017-07-14 RCSB 
V45 "Initial release"  2017-12-13 RCSB 
# 
