data_UXH
# 
_chem_comp.id                                    UXH 
_chem_comp.name                                  "6,8-diamino-7-chloro-1-methyl-2-oxo-1,2-dihydropyrrolo[4,3,2-de]quinoline-4-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H10 Cl N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-01-09 
_chem_comp.pdbx_modified_date                    2012-01-13 
_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                        291.693 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UXH 
_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        3UXH 
_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 
UXH N1   N1   N  0 1 Y N N 22.594 -16.713 -14.727 1.579  -1.327 -0.000 N1   UXH 1  
UXH CL1  CL1  CL 0 0 N N N 23.355 -11.882 -13.075 -3.538 -2.114 -0.000 CL1  UXH 2  
UXH C2   C2   C  0 1 Y N N 23.325 -15.614 -14.653 0.317  -0.930 0.000  C2   UXH 3  
UXH C3   C3   C  0 1 Y N N 24.561 -15.473 -15.423 0.075  0.494  0.000  C3   UXH 4  
UXH C4   C4   C  0 1 Y N N 25.031 -16.526 -16.157 1.137  1.481  0.001  C4   UXH 5  
UXH C5   C5   C  0 1 Y N N 24.251 -17.670 -16.219 2.413  0.953  0.001  C5   UXH 6  
UXH C6   C6   C  0 1 Y N N 23.057 -17.786 -15.452 2.570  -0.445 -0.001 C6   UXH 7  
UXH C7   C7   C  0 1 Y N N 22.908 -14.428 -13.866 -0.878 -1.772 0.000  C7   UXH 8  
UXH C8   C8   C  0 1 Y N N 23.869 -13.331 -13.966 -2.106 -1.131 0.000  C8   UXH 9  
UXH C9   C9   C  0 1 Y N N 25.105 -13.201 -14.739 -2.263 0.259  -0.000 C9   UXH 10 
UXH C10  C10  C  0 1 Y N N 25.446 -14.444 -15.489 -1.159 1.109  -0.000 C10  UXH 11 
UXH N11  N11  N  0 1 N N N 21.769 -14.492 -13.114 -0.786 -3.160 0.001  N11  UXH 12 
UXH N13  N13  N  0 1 N N N 25.899 -12.022 -14.725 -3.544 0.802  -0.001 N13  UXH 13 
UXH C14  C14  C  0 1 N N N 22.133 -18.927 -15.404 3.952  -0.974 -0.001 C14  UXH 14 
UXH N15  N15  N  0 1 N N N 21.001 -18.885 -14.702 4.164  -2.305 -0.002 N15  UXH 15 
UXH O16  O16  O  0 1 N N N 22.404 -19.937 -16.138 4.896  -0.208 0.001  O16  UXH 16 
UXH C17  C17  C  0 1 N N N 26.258 -16.004 -16.736 0.412  2.753  0.001  C17  UXH 17 
UXH N18  N18  N  0 1 N N N 26.483 -14.708 -16.327 -0.921 2.481  0.000  N18  UXH 18 
UXH O19  O19  O  0 1 N N N 27.002 -16.708 -17.570 0.915  3.861  0.002  O19  UXH 19 
UXH C20  C20  C  0 1 N N N 27.621 -13.813 -16.622 -1.972 3.502  -0.001 C20  UXH 20 
UXH H5   H5   H  0 1 N N N 24.553 -18.486 -16.859 3.276  1.602  0.001  H5   UXH 21 
UXH HN11 HN11 H  0 0 N N N 21.627 -13.619 -12.648 0.085  -3.588 0.000  HN11 UXH 22 
UXH HN1A HN1A H  0 0 N N N 20.988 -14.683 -13.708 -1.592 -3.699 0.001  HN1A UXH 23 
UXH HN13 HN13 H  0 0 N N N 26.693 -12.147 -15.319 -4.316 0.224  0.106  HN13 UXH 24 
UXH HN1B HN1B H  0 0 N N N 25.355 -11.250 -15.054 -3.665 1.758  -0.108 HN1B UXH 25 
UXH HN15 HN15 H  0 0 N N N 20.356 -19.648 -14.747 3.411  -2.916 -0.003 HN15 UXH 26 
UXH HN1C HN1C H  0 0 N N N 20.797 -18.091 -14.130 5.070  -2.652 -0.002 HN1C UXH 27 
UXH H20  H20  H  0 1 N N N 28.298 -14.303 -17.337 -2.304 3.681  -1.024 H20  UXH 28 
UXH H20A H20A H  0 0 N N N 27.246 -12.875 -17.057 -2.814 3.158  0.599  H20A UXH 29 
UXH H20B H20B H  0 0 N N N 28.166 -13.594 -15.692 -1.580 4.428  0.421  H20B UXH 30 
# 
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 
UXH C6  N1   DOUB Y N 1  
UXH N1  C2   SING Y N 2  
UXH C8  CL1  SING N N 3  
UXH C3  C2   SING Y N 4  
UXH C2  C7   DOUB Y N 5  
UXH C4  C3   SING Y N 6  
UXH C10 C3   DOUB Y N 7  
UXH C17 C4   SING N N 8  
UXH C5  C4   DOUB Y N 9  
UXH C5  C6   SING Y N 10 
UXH C5  H5   SING N N 11 
UXH C6  C14  SING N N 12 
UXH C8  C7   SING Y N 13 
UXH C7  N11  SING N N 14 
UXH C9  C8   DOUB Y N 15 
UXH C10 C9   SING Y N 16 
UXH C9  N13  SING N N 17 
UXH N18 C10  SING N N 18 
UXH N11 HN11 SING N N 19 
UXH N11 HN1A SING N N 20 
UXH N13 HN13 SING N N 21 
UXH N13 HN1B SING N N 22 
UXH O16 C14  DOUB N N 23 
UXH C14 N15  SING N N 24 
UXH N15 HN15 SING N N 25 
UXH N15 HN1C SING N N 26 
UXH O19 C17  DOUB N N 27 
UXH C17 N18  SING N N 28 
UXH C20 N18  SING N N 29 
UXH C20 H20  SING N N 30 
UXH C20 H20A SING N N 31 
UXH C20 H20B SING N N 32 
# 
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 
UXH SMILES           ACDLabs              12.01 "Clc3c(c1nc(cc2C(=O)N(c(c12)c3N)C)C(=O)N)N"                                                                    
UXH InChI            InChI                1.03  "InChI=1S/C12H10ClN5O2/c1-18-10-5-3(12(18)20)2-4(11(16)19)17-9(5)7(14)6(13)8(10)15/h2H,14-15H2,1H3,(H2,16,19)" 
UXH InChIKey         InChI                1.03  HWRGTOQGZGTNID-UHFFFAOYSA-N                                                                                    
UXH SMILES_CANONICAL CACTVS               3.370 "CN1C(=O)c2cc(nc3c(N)c(Cl)c(N)c1c23)C(N)=O"                                                                    
UXH SMILES           CACTVS               3.370 "CN1C(=O)c2cc(nc3c(N)c(Cl)c(N)c1c23)C(N)=O"                                                                    
UXH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1c2c3c(cc(nc3c(c(c2N)Cl)N)C(=O)N)C1=O"                                                                      
UXH SMILES           "OpenEye OEToolkits" 1.7.6 "CN1c2c3c(cc(nc3c(c(c2N)Cl)N)C(=O)N)C1=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 
UXH "SYSTEMATIC NAME" ACDLabs 12.01 "6,8-diamino-7-chloro-1-methyl-2-oxo-1,2-dihydropyrrolo[4,3,2-de]quinoline-4-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UXH "Create component" 2012-01-09 RCSB 
# 
