data_QP2
# 
_chem_comp.id                                    QP2 
_chem_comp.name                                  "(4R,5S)-3-{[(3S,5S)-5-({[amino(dihydroxy)methyl]amino}methyl)pyrrolidin-3-yl]sulfanyl}-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H28 N4 O7 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "hydrolyzed doripenem" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2020-07-14 
_chem_comp.pdbx_modified_date                    2021-07-16 
_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                        420.481 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QP2 
_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        6ZRG 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
QP2 CAC C1  C 0 1 N N N 28.283 13.608 -1.989 -5.250 -2.768 1.533  CAC QP2 1  
QP2 CAA C2  C 0 1 N N R 27.983 13.880 -0.470 -5.664 -1.453 0.870  CAA QP2 2  
QP2 OAB O1  O 0 1 N N N 27.625 15.221 -0.195 -5.790 -0.436 1.866  OAB QP2 3  
QP2 CAD C3  C 0 1 N N S 26.931 12.936 0.119  -4.602 -1.040 -0.150 CAD QP2 4  
QP2 CAE C4  C 0 1 N N N 25.532 13.288 -0.329 -5.009 0.255  -0.804 CAE QP2 5  
QP2 OBB O2  O 0 1 N N N 25.107 12.621 -1.330 -6.036 0.801  -0.474 OBB QP2 6  
QP2 OAF O3  O 0 1 N N N 24.859 14.130 0.362  -4.232 0.802  -1.752 OAF QP2 7  
QP2 CAG C5  C 0 1 N N S 27.334 11.481 -0.335 -3.259 -0.853 0.559  CAG QP2 8  
QP2 CAI C6  C 0 1 N N R 28.647 10.934 0.263  -2.097 -1.166 -0.400 CAI QP2 9  
QP2 CBA C7  C 0 1 N N N 29.055 11.669 1.554  -2.633 -1.570 -1.775 CBA QP2 10 
QP2 NAH N1  N 0 1 N N N 26.316 10.457 -0.022 -3.067 0.556  0.928  NAH QP2 11 
QP2 CAK C8  C 0 1 N N N 26.947 9.342  0.357  -1.926 1.053  0.277  CAK QP2 12 
QP2 CAL C9  C 0 1 N N N 26.270 8.171  0.517  -1.460 2.382  0.417  CAL QP2 13 
QP2 OAN O4  O 0 1 N N N 25.073 8.143  0.166  -0.523 2.772  -0.254 OAN QP2 14 
QP2 OAM O5  O 0 1 N N N 26.761 7.079  0.956  -2.055 3.216  1.297  OAM QP2 15 
QP2 CAJ C10 C 0 1 N N N 28.287 9.565  0.509  -1.324 0.129  -0.495 CAJ QP2 16 
QP2 SAO S1  S 0 1 N N N 29.558 8.325  1.076  0.128  0.388  -1.459 SAO QP2 17 
QP2 CAP C11 C 0 1 N N S 31.094 8.809  0.282  1.273  -0.727 -0.609 CAP QP2 18 
QP2 CAT C12 C 0 1 N N N 32.111 7.601  0.478  2.615  -0.839 -1.379 CAT QP2 19 
QP2 CAQ C13 C 0 1 N N N 31.021 8.864  -1.246 1.736  -0.123 0.741  CAQ QP2 20 
QP2 NAR N2  N 0 1 N N N 30.866 7.431  -1.611 3.042  -0.762 1.012  NAR QP2 21 
QP2 CAS C14 C 0 1 N N S 31.874 6.697  -0.774 3.623  -1.203 -0.269 CAS QP2 22 
QP2 CAU C15 C 0 1 N N N 31.401 5.252  -0.428 4.950  -0.481 -0.514 CAU QP2 23 
QP2 NAV N3  N 0 1 N N N 32.191 4.597  0.647  5.855  -0.724 0.618  NAV QP2 24 
QP2 CAW C16 C 0 1 N N N 32.149 3.098  0.783  7.142  -0.044 0.417  CAW QP2 25 
QP2 OAX O6  O 0 1 N N N 31.633 2.450  -0.401 7.996  -0.301 1.534  OAX QP2 26 
QP2 OAY O7  O 0 1 N N N 31.378 2.679  1.925  7.758  -0.534 -0.776 OAY QP2 27 
QP2 NAZ N4  N 0 1 N N N 33.507 2.643  1.039  6.918  1.402  0.294  NAZ QP2 28 
QP2 H1  H1  H 0 1 N N N 28.553 12.551 -2.126 -6.007 -3.063 2.260  H1  QP2 29 
QP2 H2  H2  H 0 1 N N N 27.388 13.838 -2.586 -5.155 -3.544 0.774  H2  QP2 30 
QP2 H3  H3  H 0 1 N N N 29.117 14.245 -2.318 -4.294 -2.635 2.039  H3  QP2 31 
QP2 H4  H4  H 0 1 N N N 28.921 13.669 0.064  -6.621 -1.587 0.364  H4  QP2 32 
QP2 H5  H5  H 0 1 N N N 27.457 15.320 0.735  -6.448 -0.632 2.547  H5  QP2 33 
QP2 H6  H6  H 0 1 N N N 26.983 12.984 1.217  -4.506 -1.816 -0.910 H6  QP2 34 
QP2 H7  H7  H 0 1 N N N 23.976 14.190 0.016  -4.496 1.670  -2.089 H7  QP2 35 
QP2 H8  H8  H 0 1 N N N 27.461 11.512 -1.427 -3.206 -1.488 1.444  H8  QP2 36 
QP2 H9  H9  H 0 1 N N N 29.455 11.008 -0.480 -1.467 -1.955 0.010  H9  QP2 37 
QP2 H10 H10 H 0 1 N N N 29.993 11.243 1.938  -3.281 -0.781 -2.158 H10 QP2 38 
QP2 H11 H11 H 0 1 N N N 29.200 12.738 1.337  -1.799 -1.720 -2.460 H11 QP2 39 
QP2 H12 H12 H 0 1 N N N 28.263 11.552 2.308  -3.202 -2.495 -1.685 H12 QP2 40 
QP2 H13 H13 H 0 1 N N N 25.727 10.781 0.718  -3.638 1.063  1.526  H13 QP2 41 
QP2 H14 H14 H 0 1 N N N 26.095 6.402  0.938  -1.668 4.102  1.322  H14 QP2 42 
QP2 H15 H15 H 0 1 N N N 31.464 9.742  0.732  0.823  -1.709 -0.464 H15 QP2 43 
QP2 H16 H16 H 0 1 N N N 31.890 7.051  1.404  2.565  -1.629 -2.128 H16 QP2 44 
QP2 H17 H17 H 0 1 N N N 33.149 7.965  0.506  2.874  0.113  -1.842 H17 QP2 45 
QP2 H18 H18 H 0 1 N N N 31.943 9.286  -1.673 1.853  0.957  0.653  H18 QP2 46 
QP2 H19 H19 H 0 1 N N N 30.157 9.456  -1.582 1.023  -0.364 1.529  H19 QP2 47 
QP2 H20 H20 H 0 1 N N N 29.941 7.115  -1.402 3.662  -0.127 1.492  H20 QP2 48 
QP2 H22 H22 H 0 1 N N N 32.819 6.626  -1.332 3.786  -2.281 -0.251 H22 QP2 49 
QP2 H23 H23 H 0 1 N N N 30.351 5.300  -0.105 5.405  -0.858 -1.430 H23 QP2 50 
QP2 H24 H24 H 0 1 N N N 31.477 4.637  -1.337 4.769  0.589  -0.612 H24 QP2 51 
QP2 H25 H25 H 0 1 N N N 33.147 4.850  0.502  5.430  -0.442 1.488  H25 QP2 52 
QP2 H27 H27 H 0 1 N N N 31.625 1.509  -0.270 8.865  0.118  1.469  H27 QP2 53 
QP2 H28 H28 H 0 1 N N N 31.713 3.102  2.707  7.936  -1.484 -0.765 H28 QP2 54 
QP2 H29 H29 H 0 1 N N N 33.861 3.093  1.859  6.371  1.615  -0.526 H29 QP2 55 
QP2 H30 H30 H 0 1 N N N 33.506 1.653  1.177  6.483  1.773  1.125  H30 QP2 56 
# 
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 
QP2 CAC CAA SING N N 1  
QP2 NAR CAQ SING N N 2  
QP2 NAR CAS SING N N 3  
QP2 OBB CAE DOUB N N 4  
QP2 CAQ CAP SING N N 5  
QP2 CAS CAU SING N N 6  
QP2 CAS CAT SING N N 7  
QP2 CAA OAB SING N N 8  
QP2 CAA CAD SING N N 9  
QP2 CAU NAV SING N N 10 
QP2 OAX CAW SING N N 11 
QP2 CAG NAH SING N N 12 
QP2 CAG CAD SING N N 13 
QP2 CAG CAI SING N N 14 
QP2 CAE CAD SING N N 15 
QP2 CAE OAF SING N N 16 
QP2 NAH CAK SING N N 17 
QP2 OAN CAL DOUB N N 18 
QP2 CAI CAJ SING N N 19 
QP2 CAI CBA SING N N 20 
QP2 CAP CAT SING N N 21 
QP2 CAP SAO SING N N 22 
QP2 CAK CAJ DOUB N N 23 
QP2 CAK CAL SING N N 24 
QP2 CAJ SAO SING N N 25 
QP2 CAL OAM SING N N 26 
QP2 NAV CAW SING N N 27 
QP2 CAW NAZ SING N N 28 
QP2 CAW OAY SING N N 29 
QP2 CAC H1  SING N N 30 
QP2 CAC H2  SING N N 31 
QP2 CAC H3  SING N N 32 
QP2 CAA H4  SING N N 33 
QP2 OAB H5  SING N N 34 
QP2 CAD H6  SING N N 35 
QP2 OAF H7  SING N N 36 
QP2 CAG H8  SING N N 37 
QP2 CAI H9  SING N N 38 
QP2 CBA H10 SING N N 39 
QP2 CBA H11 SING N N 40 
QP2 CBA H12 SING N N 41 
QP2 NAH H13 SING N N 42 
QP2 OAM H14 SING N N 43 
QP2 CAP H15 SING N N 44 
QP2 CAT H16 SING N N 45 
QP2 CAT H17 SING N N 46 
QP2 CAQ H18 SING N N 47 
QP2 CAQ H19 SING N N 48 
QP2 NAR H20 SING N N 49 
QP2 CAS H22 SING N N 50 
QP2 CAU H23 SING N N 51 
QP2 CAU H24 SING N N 52 
QP2 NAV H25 SING N N 53 
QP2 OAX H27 SING N N 54 
QP2 OAY H28 SING N N 55 
QP2 NAZ H29 SING N N 56 
QP2 NAZ H30 SING N N 57 
# 
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 
QP2 InChI            InChI                1.03  "InChI=1S/C16H28N4O7S/c1-6-11(10(7(2)21)14(22)23)20-12(15(24)25)13(6)28-9-3-8(18-5-9)4-19-16(17,26)27/h6-11,18-21,26-27H,3-5,17H2,1-2H3,(H,22,23)(H,24,25)/t6-,7-,8+,9+,10-,11-/m1/s1" 
QP2 InChIKey         InChI                1.03  VAWRCDOEVLBCMW-VFZPANTDSA-N                                                                                                                                                            
QP2 SMILES_CANONICAL CACTVS               3.385 "C[C@@H](O)[C@H]([C@@H]1NC(=C(S[C@@H]2CN[C@H](CNC(N)(O)O)C2)[C@@H]1C)C(O)=O)C(O)=O"                                                                                                    
QP2 SMILES           CACTVS               3.385 "C[CH](O)[CH]([CH]1NC(=C(S[CH]2CN[CH](CNC(N)(O)O)C2)[CH]1C)C(O)=O)C(O)=O"                                                                                                              
QP2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1[C@@H](NC(=C1S[C@H]2C[C@H](NC2)CNC(N)(O)O)C(=O)O)[C@@H]([C@@H](C)O)C(=O)O"                                                                                                    
QP2 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1C(NC(=C1SC2CC(NC2)CNC(N)(O)O)C(=O)O)C(C(C)O)C(=O)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 
QP2 "SYSTEMATIC NAME" ACDLabs              12.01 "(4R,5S)-3-{[(3S,5S)-5-({[amino(dihydroxy)methyl]amino}methyl)pyrrolidin-3-yl]sulfanyl}-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid"                                           
QP2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S},3~{R})-4-[(3~{S},5~{S})-5-[[[azanyl-bis(oxidanyl)methyl]amino]methyl]pyrrolidin-3-yl]sulfanyl-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-3-methyl-2,3-dihydro-1~{H}-pyrrole-5-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 
QP2 "Create component"   2020-07-14 PDBE 
QP2 "Modify synonyms"    2021-03-01 PDBE 
QP2 "Other modification" 2021-03-03 PDBE 
QP2 "Create component"   2021-07-16 RCSB 
QP2 "Initial release"    2021-07-21 RCSB 
QP2 "Other modification" 2021-07-27 PDBE 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      QP2 
_pdbx_chem_comp_synonyms.name         "hydrolyzed doripenem" 
_pdbx_chem_comp_synonyms.provenance   ? 
_pdbx_chem_comp_synonyms.type         ? 
# 
