data_CQK
# 
_chem_comp.id                                    CQK 
_chem_comp.name                                  "~{N}-oxidanyl-4-(2~{H}-1,2,3,4-tetrazol-5-yl)pyridine-2-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H6 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-12-03 
_chem_comp.pdbx_modified_date                    2018-12-07 
_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                        206.162 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CQK 
_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        6F5T 
_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 
CQK CAG C1 C 0 1 Y N N -1.947 -11.767 -17.837 -2.355 -0.082 0.002  CAG CQK 1  
CQK CAH C2 C 0 1 Y N N -4.722 -9.433  -17.378 1.399  0.285  0.001  CAH CQK 2  
CQK CAJ C3 C 0 1 Y N N -3.971 -10.598 -17.246 0.141  -0.310 0.002  CAJ CQK 3  
CQK CAK C4 C 0 1 Y N N -3.166 -8.580  -19.054 0.476  2.403  -0.000 CAK CQK 4  
CQK CAL C5 C 0 1 Y N N -2.779 -10.729 -17.998 -0.992 0.507  0.002  CAL CQK 5  
CQK CAM C6 C 0 1 Y N N -2.356 -9.697  -18.832 -0.810 1.892  0.001  CAM CQK 6  
CQK CAN C7 C 0 1 N N N -5.896 -9.222  -16.633 2.612  -0.566 0.001  CAN CQK 7  
CQK NAC N1 N 0 1 Y N N -1.062 -13.632 -17.245 -4.452 -0.289 0.003  NAC CQK 8  
CQK NAD N2 N 0 1 Y N N -0.070 -12.789 -17.575 -3.951 -1.475 -0.006 NAD CQK 9  
CQK NAE N3 N 0 1 Y N N -2.233 -12.960 -17.308 -3.497 0.577  0.002  NAE CQK 10 
CQK NAF N4 N 0 1 Y N N -0.614 -11.610 -17.909 -2.664 -1.386 -0.003 NAF CQK 11 
CQK NAI N5 N 0 1 Y N N -4.351 -8.502  -18.310 1.523  1.607  -0.006 NAI CQK 12 
CQK NAO N6 N 0 1 N N N -6.262 -7.917  -16.633 3.834  0.003  -0.000 NAO CQK 13 
CQK OAA O1 O 0 1 N N N -7.452 -7.546  -15.906 4.993  -0.810 -0.000 OAA CQK 14 
CQK OAB O2 O 0 1 N N N -6.528 -10.124 -16.039 2.505  -1.776 0.002  OAB CQK 15 
CQK H1  H1 H 0 1 N N N -4.292 -11.387 -16.582 0.042  -1.385 0.002  H1  CQK 16 
CQK H2  H2 H 0 1 N N N -2.892 -7.814  -19.764 0.622  3.473  -0.001 H2  CQK 17 
CQK H3  H3 H 0 1 N N N -1.391 -9.761  -19.313 -1.662 2.555  0.005  H3  CQK 18 
CQK H4  H4 H 0 1 N N N -0.953 -14.594 -16.995 -5.399 -0.080 0.002  H4  CQK 19 
CQK H5  H5 H 0 1 N N N -5.723 -7.231  -17.122 3.919  0.969  -0.001 H5  CQK 20 
CQK H6  H6 H 0 1 N N N -7.833 -8.319  -15.505 5.822  -0.312 -0.001 H6  CQK 21 
# 
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 
CQK CAK CAM DOUB Y N 1  
CQK CAK NAI SING Y N 2  
CQK CAM CAL SING Y N 3  
CQK NAI CAH DOUB Y N 4  
CQK CAL CAG SING N N 5  
CQK CAL CAJ DOUB Y N 6  
CQK NAF CAG SING Y N 7  
CQK NAF NAD DOUB Y N 8  
CQK CAG NAE DOUB Y N 9  
CQK NAD NAC SING Y N 10 
CQK CAH CAJ SING Y N 11 
CQK CAH CAN SING N N 12 
CQK NAE NAC SING Y N 13 
CQK CAN NAO SING N N 14 
CQK CAN OAB DOUB N N 15 
CQK NAO OAA SING N N 16 
CQK CAJ H1  SING N N 17 
CQK CAK H2  SING N N 18 
CQK CAM H3  SING N N 19 
CQK NAC H4  SING N N 20 
CQK NAO H5  SING N N 21 
CQK OAA H6  SING N N 22 
# 
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 
CQK InChI            InChI                1.03  "InChI=1S/C7H6N6O2/c14-7(11-15)5-3-4(1-2-8-5)6-9-12-13-10-6/h1-3,15H,(H,11,14)(H,9,10,12,13)" 
CQK InChIKey         InChI                1.03  ICLVJVGNXROVLL-UHFFFAOYSA-N                                                                   
CQK SMILES_CANONICAL CACTVS               3.385 "ONC(=O)c1cc(ccn1)c2n[nH]nn2"                                                                 
CQK SMILES           CACTVS               3.385 "ONC(=O)c1cc(ccn1)c2n[nH]nn2"                                                                 
CQK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cnc(cc1c2n[nH]nn2)C(=O)NO"                                                                 
CQK SMILES           "OpenEye OEToolkits" 2.0.6 "c1cnc(cc1c2n[nH]nn2)C(=O)NO"                                                                 
# 
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 
CQK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-oxidanyl-4-(2~{H}-1,2,3,4-tetrazol-5-yl)pyridine-2-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 
CQK "Create component" 2017-12-03 RCSB 
CQK "Initial release"  2018-12-12 RCSB 
#