data_81U
# 
_chem_comp.id                                    81U 
_chem_comp.name                                  3-azanylphenazin-2-ol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H9 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-03-21 
_chem_comp.pdbx_modified_date                    2018-03-16 
_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                        211.219 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     81U 
_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        5XBI 
_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 
81U OAB O1  O 0 1 N N N 20.129 14.321 14.079 -4.027 1.359  -0.016 OAB 81U 1  
81U CAL C1  C 0 1 Y N N 18.982 14.309 13.273 -2.841 0.697  -0.016 CAL 81U 2  
81U CAH C2  C 0 1 Y N N 18.895 13.414 12.202 -1.682 1.409  -0.017 CAH 81U 3  
81U CAP C3  C 0 1 Y N N 17.727 13.407 11.376 -0.445 0.730  -0.010 CAP 81U 4  
81U NAJ N1  N 0 1 Y N N 17.624 12.532 10.319 0.702  1.400  -0.010 NAJ 81U 5  
81U CAN C4  C 0 1 Y N N 16.489 12.553 9.545  1.852  0.733  -0.004 CAN 81U 6  
81U CAF C5  C 0 1 Y N N 16.350 11.662 8.442  3.088  1.413  -0.002 CAF 81U 7  
81U CAD C6  C 0 1 Y N N 15.194 11.689 7.666  4.245  0.701  0.005  CAD 81U 8  
81U CAC C7  C 0 1 Y N N 14.166 12.594 7.959  4.248  -0.693 0.011  CAC 81U 9  
81U CAE C8  C 0 1 Y N N 14.299 13.469 9.033  3.094  -1.409 0.010  CAE 81U 10 
81U CAM C9  C 0 1 Y N N 15.482 13.435 9.824  1.855  -0.734 0.003  CAM 81U 11 
81U NAI N2  N 0 1 Y N N 15.596 14.287 10.880 0.707  -1.406 0.002  NAI 81U 12 
81U CAO C10 C 0 1 Y N N 16.714 14.283 11.651 -0.442 -0.740 -0.004 CAO 81U 13 
81U CAG C11 C 0 1 Y N N 16.804 15.199 12.736 -1.676 -1.423 -0.004 CAG 81U 14 
81U CAK C12 C 0 1 Y N N 17.934 15.208 13.541 -2.839 -0.713 -0.010 CAK 81U 15 
81U NAA N3  N 0 1 N N N 18.017 16.153 14.643 -4.054 -1.396 -0.004 NAA 81U 16 
81U H1  H1  H 0 1 N N N 20.033 14.980 14.757 -4.368 1.554  0.867  H1  81U 17 
81U H2  H2  H 0 1 N N N 19.706 12.731 11.999 -1.709 2.488  -0.022 H2  81U 18 
81U H3  H3  H 0 1 N N N 17.141 10.965 8.208  3.114  2.492  -0.007 H3  81U 19 
81U H4  H4  H 0 1 N N N 15.090 11.009 6.834  5.187  1.229  0.005  H4  81U 20 
81U H5  H5  H 0 1 N N N 13.272 12.613 7.353  5.192  -1.218 0.016  H5  81U 21 
81U H6  H6  H 0 1 N N N 13.510 14.169 9.265  3.124  -2.489 0.015  H6  81U 22 
81U H7  H7  H 0 1 N N N 15.994 15.886 12.933 -1.699 -2.503 0.001  H7  81U 23 
81U H8  H8  H 0 1 N N N 18.887 16.032 15.122 -4.888 -0.901 -0.004 H8  81U 24 
81U H9  H9  H 0 1 N N N 17.959 17.086 14.287 -4.065 -2.366 0.001  H9  81U 25 
# 
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 
81U CAD CAC DOUB Y N 1  
81U CAD CAF SING Y N 2  
81U CAC CAE SING Y N 3  
81U CAF CAN DOUB Y N 4  
81U CAE CAM DOUB Y N 5  
81U CAN CAM SING Y N 6  
81U CAN NAJ SING Y N 7  
81U CAM NAI SING Y N 8  
81U NAJ CAP DOUB Y N 9  
81U NAI CAO DOUB Y N 10 
81U CAP CAO SING Y N 11 
81U CAP CAH SING Y N 12 
81U CAO CAG SING Y N 13 
81U CAH CAL DOUB Y N 14 
81U CAG CAK DOUB Y N 15 
81U CAL CAK SING Y N 16 
81U CAL OAB SING N N 17 
81U CAK NAA SING N N 18 
81U OAB H1  SING N N 19 
81U CAH H2  SING N N 20 
81U CAF H3  SING N N 21 
81U CAD H4  SING N N 22 
81U CAC H5  SING N N 23 
81U CAE H6  SING N N 24 
81U CAG H7  SING N N 25 
81U NAA H8  SING N N 26 
81U NAA H9  SING N N 27 
# 
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 
81U InChI            InChI                1.03  "InChI=1S/C12H9N3O/c13-7-5-10-11(6-12(7)16)15-9-4-2-1-3-8(9)14-10/h1-6,16H,13H2" 
81U InChIKey         InChI                1.03  AJIRUIWLEVHQMU-UHFFFAOYSA-N                                                      
81U SMILES_CANONICAL CACTVS               3.385 Nc1cc2nc3ccccc3nc2cc1O                                                           
81U SMILES           CACTVS               3.385 Nc1cc2nc3ccccc3nc2cc1O                                                           
81U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)nc3cc(c(cc3n2)O)N"                                                   
81U SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)nc3cc(c(cc3n2)O)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 
81U "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 3-azanylphenazin-2-ol 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
81U "Create component" 2017-03-21 RCSB 
81U "Initial release"  2018-03-21 RCSB 
# 
