data_Y5O
# 
_chem_comp.id                                    Y5O 
_chem_comp.name                                  "2-chloro-N-(6-cyanopyridin-3-yl)-5-nitrobenzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H7 Cl N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-01-05 
_chem_comp.pdbx_modified_date                    2024-04-12 
_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                        302.673 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Y5O 
_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        8FKD 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
Y5O C16 C1  C  0  1 Y N N N N N -5.754 1.190  16.174 4.231  -0.380 0.041  C16 Y5O 1  
Y5O C12 C2  C  0  1 Y N N N N N -5.133 0.984  14.965 3.497  0.793  0.053  C12 Y5O 2  
Y5O C11 C3  C  0  1 Y N N N N N -5.482 1.677  13.827 2.119  0.750  0.006  C11 Y5O 3  
Y5O C10 C4  C  0  1 Y N N N N N -6.528 2.571  13.863 1.464  -0.481 -0.054 C10 Y5O 4  
Y5O C17 C5  C  0  1 Y N N N N N -6.774 2.120  16.234 3.589  -1.604 -0.018 C17 Y5O 5  
Y5O C18 C6  C  0  1 Y N N N N N -7.141 2.813  15.090 2.210  -1.663 -0.066 C18 Y5O 6  
Y5O C02 C7  C  0  1 N N N N N N -5.924 6.152  6.820  -6.277 0.524  0.084  C02 Y5O 7  
Y5O C03 C8  C  0  1 Y N N N N N -5.976 5.473  8.103  -4.845 0.526  0.052  C03 Y5O 8  
Y5O C04 C9  C  0  1 Y N N N N N -7.156 5.453  8.829  -4.139 -0.480 0.713  C04 Y5O 9  
Y5O C05 C10 C  0  1 Y N N N N N -7.140 4.804  10.045 -2.757 -0.468 0.674  C05 Y5O 10 
Y5O C06 C11 C  0  1 Y N N N N N -5.974 4.203  10.497 -2.121 0.555  -0.027 C06 Y5O 11 
Y5O C08 C12 C  0  1 N N N N N N -6.899 3.354  12.636 -0.012 -0.535 -0.103 C08 Y5O 12 
Y5O C20 C13 C  0  1 Y N N N N N -4.841 4.290  9.691  -2.891 1.526  -0.661 C20 Y5O 13 
Y5O N01 N1  N  0  1 N N N N N N -5.878 6.702  5.820  -7.413 0.523  0.110  N01 Y5O 14 
Y5O N07 N2  N  0  1 N N N N N N -5.902 3.520  11.732 -0.728 0.607  -0.091 N07 Y5O 15 
Y5O N13 N3  N  1  1 N N N N N N -4.053 -0.003 14.885 4.193  2.098  0.116  N13 Y5O 16 
Y5O N21 N4  N  0  1 Y N N N N N -4.833 4.912  8.514  -4.204 1.483  -0.610 N21 Y5O 17 
Y5O O09 O1  O  0  1 N N N N N N -8.048 3.745  12.464 -0.579 -1.608 -0.155 O09 Y5O 18 
Y5O O14 O2  O  -1 1 N N N N N N -3.529 -0.203 13.799 3.549  3.132  0.127  O14 Y5O 19 
Y5O O15 O3  O  0  1 N N N N N N -3.725 -0.585 15.907 5.410  2.138  0.158  O15 Y5O 20 
Y5O H1  H1  H  0  1 N N N N N N -5.453 0.640  17.053 5.310  -0.340 0.074  H1  Y5O 21 
Y5O H2  H2  H  0  1 N N N N N N -4.936 1.519  12.909 1.549  1.667  0.016  H2  Y5O 22 
Y5O H3  H3  H  0  1 N N N N N N -7.283 2.307  17.168 4.168  -2.516 -0.032 H3  Y5O 23 
Y5O H5  H5  H  0  1 N N N N N N -8.052 5.927  8.457  -4.664 -1.258 1.247  H5  Y5O 24 
Y5O H6  H6  H  0  1 N N N N N N -8.036 4.763  10.647 -2.184 -1.234 1.176  H6  Y5O 25 
Y5O H7  H7  H  0  1 N N N N N N -3.927 3.831  10.037 -2.405 2.322  -1.206 H7  Y5O 26 
Y5O H8  H8  H  0  1 N N N N N N -5.018 3.114  11.965 -0.276 1.464  -0.127 H8  Y5O 27 
Y5O CL1 CL1 CL 0  0 N Y N N N N -8.367 4.061  15.331 1.406  -3.199 -0.139 CL1 Y5O 28 
# 
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 
Y5O N01 C02 TRIP N N 1  
Y5O C02 C03 SING N N 2  
Y5O C03 N21 DOUB Y N 3  
Y5O C03 C04 SING Y N 4  
Y5O N21 C20 SING Y N 5  
Y5O C04 C05 DOUB Y N 6  
Y5O C20 C06 DOUB Y N 7  
Y5O C05 C06 SING Y N 8  
Y5O C06 N07 SING N N 9  
Y5O N07 C08 SING N N 10 
Y5O O09 C08 DOUB N N 11 
Y5O C08 C10 SING N N 12 
Y5O O14 N13 SING N N 13 
Y5O C11 C10 DOUB Y N 14 
Y5O C11 C12 SING Y N 15 
Y5O C10 C18 SING Y N 16 
Y5O N13 C12 SING N N 17 
Y5O N13 O15 DOUB N N 18 
Y5O C12 C16 DOUB Y N 19 
Y5O C18 C17 DOUB Y N 20 
Y5O C16 C17 SING Y N 21 
Y5O C16 H1  SING N N 22 
Y5O C11 H2  SING N N 23 
Y5O C17 H3  SING N N 24 
Y5O C04 H5  SING N N 25 
Y5O C05 H6  SING N N 26 
Y5O C20 H7  SING N N 27 
Y5O N07 H8  SING N N 28 
Y5O C18 CL1 SING N N 29 
# 
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 
Y5O SMILES           ACDLabs              12.01 "N#Cc1ccc(NC(=O)c2cc(ccc2Cl)[N+]([O-])=O)cn1"                                                        
Y5O InChI            InChI                1.06  "InChI=1S/C13H7ClN4O3/c14-12-4-3-10(18(20)21)5-11(12)13(19)17-9-2-1-8(6-15)16-7-9/h1-5,7H,(H,17,19)" 
Y5O InChIKey         InChI                1.06  GGFOYRUYCGALNH-UHFFFAOYSA-N                                                                          
Y5O SMILES_CANONICAL CACTVS               3.385 "[O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2ccc(nc2)C#N"                                                      
Y5O SMILES           CACTVS               3.385 "[O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2ccc(nc2)C#N"                                                      
Y5O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1[N+](=O)[O-])C(=O)Nc2ccc(nc2)C#N)Cl"                                                      
Y5O SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1[N+](=O)[O-])C(=O)Nc2ccc(nc2)C#N)Cl"                                                      
# 
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 
Y5O "SYSTEMATIC NAME" ACDLabs              12.01 "2-chloro-N-(6-cyanopyridin-3-yl)-5-nitrobenzamide"        
Y5O "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-chloranyl-~{N}-(6-cyanopyridin-3-yl)-5-nitro-benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
Y5O "Create component" 2023-01-05 RCSB 
Y5O "Initial release"  2024-04-17 RCSB 
# 
