data_1UV
# 
_chem_comp.id                                    1UV 
_chem_comp.name                                  
;(3aS,4R)-4-amino-13-cyclopropyl-8-fluoro-10-oxo-3a,4,5,6,10,13-hexahydro-1H,3H-pyrrolo[2',1':3,4][1,4]oxazepino[5,6-h]quinoline-11-carboxylic acid
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H20 F N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-06-12 
_chem_comp.pdbx_modified_date                    2014-11-21 
_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                        373.378 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1UV 
_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        4KPF 
_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 
1UV N01  N01  N 0 1 N N N -42.568 76.501 -11.418 -1.657 -1.182 0.177  N01  1UV 1  
1UV C02  C02  C 0 1 N N N -43.433 77.564 -11.890 -1.298 -2.465 0.786  C02  1UV 2  
1UV C03  C03  C 0 1 N N N -44.751 78.173 -11.514 -1.909 -2.796 2.149  C03  1UV 3  
1UV C04  C04  C 0 1 N N N -43.516 78.787 -11.006 -2.394 -3.527 0.896  C04  1UV 4  
1UV C05  C05  C 0 1 N N N -43.194 75.311 -11.240 -2.945 -1.039 -0.179 C05  1UV 5  
1UV C06  C06  C 0 1 N N N -42.549 74.208 -10.752 -3.536 0.205  -0.245 C06  1UV 6  
1UV C07  C07  C 0 1 N N N -43.389 72.905 -10.634 -4.946 0.356  -0.621 C07  1UV 7  
1UV O08  O08  O 0 1 N N N -43.113 72.040 -9.750  -5.501 1.583  -0.679 O08  1UV 8  
1UV O09  O09  O 0 1 N N N -44.333 72.754 -11.483 -5.615 -0.626 -0.879 O09  1UV 9  
1UV C10  C10  C 0 1 N N N -41.222 74.278 -10.422 -2.704 1.382  0.065  C10  1UV 10 
1UV O11  O11  O 0 1 N N N -40.719 73.246 -9.989  -3.195 2.488  0.215  O11  1UV 11 
1UV C12  C12  C 0 1 Y N N -40.550 75.523 -10.588 -1.253 1.163  0.161  C12  1UV 12 
1UV C13  C13  C 0 1 Y N N -41.217 76.676 -11.086 -0.751 -0.155 0.090  C13  1UV 13 
1UV C14  C14  C 0 1 Y N N -40.434 77.899 -11.223 0.614  -0.331 -0.160 C14  1UV 14 
1UV C15  C15  C 0 1 N N N -40.938 79.214 -11.756 1.014  -1.654 -0.765 C15  1UV 15 
1UV O16  O16  O 0 1 N N N -40.077 79.920 -12.563 2.111  -1.575 -1.615 O16  1UV 16 
1UV C17  C17  C 0 1 N N N -39.485 80.964 -11.910 3.408  -1.376 -1.118 C17  1UV 17 
1UV C18  C18  C 0 1 N N S -38.846 80.450 -10.666 3.705  0.096  -0.941 C18  1UV 18 
1UV N19  N19  N 0 1 N N N -38.233 79.101 -10.976 2.852  0.702  0.058  N19  1UV 19 
1UV C20  C20  C 0 1 N N N -36.929 79.479 -11.455 3.475  0.441  1.373  C20  1UV 20 
1UV C21  C21  C 0 1 N N N -36.486 80.619 -10.605 4.993  0.544  1.101  C21  1UV 21 
1UV C22  C22  C 0 1 N N R -37.726 81.267 -10.081 5.147  0.285  -0.414 C22  1UV 22 
1UV N23  N23  N 0 1 N N N -37.772 82.691 -10.410 5.972  -0.905 -0.644 N23  1UV 23 
1UV C24  C24  C 0 1 Y N N -39.084 77.923 -10.863 1.495  0.697  0.068  C24  1UV 24 
1UV C25  C25  C 0 1 Y N N -38.478 76.782 -10.379 0.961  1.990  0.336  C25  1UV 25 
1UV F26  F26  F 0 1 N N N -37.195 76.819 -10.041 1.812  3.009  0.581  F26  1UV 26 
1UV C27  C27  C 0 1 Y N N -39.195 75.606 -10.246 -0.371 2.225  0.353  C27  1UV 27 
1UV H021 H021 H 0 0 N N N -43.160 77.862 -12.913 -0.281 -2.809 0.594  H021 1UV 28 
1UV H032 H032 H 0 0 N N N -45.349 78.696 -12.275 -1.295 -3.357 2.853  H032 1UV 29 
1UV H031 H031 H 0 0 N N N -45.422 77.641 -10.823 -2.579 -2.059 2.592  H031 1UV 30 
1UV H042 H042 H 0 0 N N N -43.264 78.710 -9.938  -3.382 -3.271 0.514  H042 1UV 31 
1UV H041 H041 H 0 0 N N N -43.191 79.765 -11.390 -2.099 -4.569 0.775  H041 1UV 32 
1UV H051 H051 H 0 0 N N N -44.241 75.231 -11.493 -3.524 -1.916 -0.417 H051 1UV 33 
1UV H1   H1   H 0 1 N N N -43.705 71.302 -9.833  -6.433 1.632  -0.931 H1   1UV 34 
1UV H152 H152 H 0 0 N N N -41.186 79.851 -10.894 1.256  -2.353 0.036  H152 1UV 35 
1UV H151 H151 H 0 0 N N N -41.850 79.012 -12.337 0.175  -2.043 -1.346 H151 1UV 36 
1UV H171 H171 H 0 0 N N N -38.721 81.420 -12.557 3.505  -1.884 -0.161 H171 1UV 37 
1UV H172 H172 H 0 0 N N N -40.244 81.717 -11.652 4.109  -1.807 -1.834 H172 1UV 38 
1UV H181 H181 H 0 0 N N N -39.621 80.314 -9.898  3.585  0.615  -1.898 H181 1UV 39 
1UV H202 H202 H 0 0 N N N -36.228 78.637 -11.358 3.164  1.195  2.098  H202 1UV 40 
1UV H201 H201 H 0 0 N N N -36.985 79.789 -12.509 3.215  -0.556 1.727  H201 1UV 41 
1UV H211 H211 H 0 0 N N N -35.868 80.254 -9.772  5.358  1.539  1.353  H211 1UV 42 
1UV H212 H212 H 0 0 N N N -35.907 81.337 -11.204 5.532  -0.212 1.670  H212 1UV 43 
1UV H221 H221 H 0 0 N N N -37.746 81.152 -8.987  5.610  1.154  -0.893 H221 1UV 44 
1UV H231 H231 H 0 0 N N N -36.997 83.157 -9.984  6.909  -0.769 -0.296 H231 1UV 45 
1UV H232 H232 H 0 0 N N N -37.726 82.805 -11.402 5.549  -1.724 -0.233 H232 1UV 46 
1UV H271 H271 H 0 0 N N N -38.695 74.727 -9.867  -0.747 3.226  0.513  H271 1UV 47 
# 
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 
1UV O16 C17  SING N N 1  
1UV O16 C15  SING N N 2  
1UV C17 C18  SING N N 3  
1UV C02 C03  SING N N 4  
1UV C02 N01  SING N N 5  
1UV C02 C04  SING N N 6  
1UV C15 C14  SING N N 7  
1UV C03 C04  SING N N 8  
1UV O09 C07  DOUB N N 9  
1UV C20 N19  SING N N 10 
1UV C20 C21  SING N N 11 
1UV N01 C05  SING N N 12 
1UV N01 C13  SING N N 13 
1UV C05 C06  DOUB N N 14 
1UV C14 C13  DOUB Y N 15 
1UV C14 C24  SING Y N 16 
1UV C13 C12  SING Y N 17 
1UV N19 C24  SING N N 18 
1UV N19 C18  SING N N 19 
1UV C24 C25  DOUB Y N 20 
1UV C06 C07  SING N N 21 
1UV C06 C10  SING N N 22 
1UV C18 C22  SING N N 23 
1UV C07 O08  SING N N 24 
1UV C21 C22  SING N N 25 
1UV C12 C10  SING N N 26 
1UV C12 C27  DOUB Y N 27 
1UV C10 O11  DOUB N N 28 
1UV N23 C22  SING N N 29 
1UV C25 C27  SING Y N 30 
1UV C25 F26  SING N N 31 
1UV C02 H021 SING N N 32 
1UV C03 H032 SING N N 33 
1UV C03 H031 SING N N 34 
1UV C04 H042 SING N N 35 
1UV C04 H041 SING N N 36 
1UV C05 H051 SING N N 37 
1UV O08 H1   SING N N 38 
1UV C15 H152 SING N N 39 
1UV C15 H151 SING N N 40 
1UV C17 H171 SING N N 41 
1UV C17 H172 SING N N 42 
1UV C18 H181 SING N N 43 
1UV C20 H202 SING N N 44 
1UV C20 H201 SING N N 45 
1UV C21 H211 SING N N 46 
1UV C21 H212 SING N N 47 
1UV C22 H221 SING N N 48 
1UV N23 H231 SING N N 49 
1UV N23 H232 SING N N 50 
1UV C27 H271 SING N N 51 
# 
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 
1UV SMILES           ACDLabs              12.01 "O=C(O)C4=CN(c3c2c(N1CCC(N)C1COC2)c(F)cc3C4=O)C5CC5"                                                                                                              
1UV InChI            InChI                1.03  "InChI=1S/C19H20FN3O4/c20-13-5-10-16(23(9-1-2-9)6-11(18(10)24)19(25)26)12-7-27-8-15-14(21)3-4-22(15)17(12)13/h5-6,9,14-15H,1-4,7-8,21H2,(H,25,26)/t14-,15-/m1/s1" 
1UV InChIKey         InChI                1.03  DXDXKLSOWWPCNV-HUUCEWRRSA-N                                                                                                                                       
1UV SMILES_CANONICAL CACTVS               3.370 "N[C@@H]1CCN2[C@@H]1COCc3c2c(F)cc4C(=O)C(=CN(C5CC5)c34)C(O)=O"                                                                                                    
1UV SMILES           CACTVS               3.370 "N[CH]1CCN2[CH]1COCc3c2c(F)cc4C(=O)C(=CN(C5CC5)c34)C(O)=O"                                                                                                        
1UV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c2c(c3c(c1F)N4CC[C@H]([C@H]4COC3)N)N(C=C(C2=O)C(=O)O)C5CC5"                                                                                                    
1UV SMILES           "OpenEye OEToolkits" 1.7.6 "c1c2c(c3c(c1F)N4CCC(C4COC3)N)N(C=C(C2=O)C(=O)O)C5CC5"                                                                                                            
# 
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 
1UV "SYSTEMATIC NAME" ACDLabs 12.01 
;(3aS,4R)-4-amino-13-cyclopropyl-8-fluoro-10-oxo-3a,4,5,6,10,13-hexahydro-1H,3H-pyrrolo[2',1':3,4][1,4]oxazepino[5,6-h]quinoline-11-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 
1UV "Create component" 2013-06-12 RCSB 
1UV "Initial release"  2014-11-26 RCSB 
# 
