data_2TT
# 
_chem_comp.id                                    2TT 
_chem_comp.name                                  "2-chloro-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H14 Cl N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-01-30 
_chem_comp.pdbx_modified_date                    2014-05-23 
_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                        315.754 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2TT 
_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        4OLI 
_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 
2TT C7  C7  C  0 1 Y N N -29.277 20.654 41.984 -3.461 0.582  -0.076 C7  2TT 1  
2TT C2  C2  C  0 1 Y N N -29.295 19.294 42.336 -4.611 -0.152 0.223  C2  2TT 2  
2TT C4  C4  C  0 1 Y N N -27.808 19.800 44.103 -5.920 1.849  0.076  C4  2TT 3  
2TT C6  C6  C  0 1 Y N N -28.502 21.562 42.704 -3.557 1.958  -0.297 C6  2TT 4  
2TT CL1 CL1 CL 0 0 N N N -30.253 18.114 41.512 -4.504 -1.862 0.501  CL1 2TT 5  
2TT C3  C3  C  0 1 Y N N -28.565 18.877 43.408 -5.834 0.487  0.297  C3  2TT 6  
2TT C5  C5  C  0 1 Y N N -27.765 21.134 43.770 -4.784 2.582  -0.220 C5  2TT 7  
2TT C8  C8  C  0 1 N N N -29.982 21.209 40.826 -2.148 -0.092 -0.151 C8  2TT 8  
2TT O9  O9  O  0 1 N N N -30.884 20.614 40.235 -2.068 -1.288 0.048  O9  2TT 9  
2TT N10 N10 N  0 1 N N N -29.502 22.414 40.485 -1.041 0.620  -0.439 N10 2TT 10 
2TT C11 C11 C  0 1 Y N N -29.869 23.275 39.455 0.210  0.004  -0.414 C11 2TT 11 
2TT C12 C12 C  0 1 Y N N -29.881 23.018 38.069 0.362  -1.324 -0.817 C12 2TT 12 
2TT C13 C13 C  0 1 Y N N -30.112 24.121 37.223 1.615  -1.898 -0.784 C13 2TT 13 
2TT N14 N14 N  0 1 Y N N -30.285 25.367 37.720 2.666  -1.211 -0.378 N14 2TT 14 
2TT C15 C15 C  0 1 Y N N -30.236 25.616 39.031 2.566  0.051  0.012  C15 2TT 15 
2TT N16 N16 N  0 1 N N N -30.450 26.881 39.566 3.706  0.736  0.432  N16 2TT 16 
2TT C17 C17 C  0 1 N N N -30.366 27.286 40.872 4.916  0.148  0.343  C17 2TT 17 
2TT O18 O18 O  0 1 N N N -30.089 26.530 41.786 5.004  -1.008 -0.015 O18 2TT 18 
2TT C19 C19 C  0 1 N N N -30.662 28.731 41.199 6.159  0.926  0.688  C19 2TT 19 
2TT C20 C20 C  0 1 N N N -31.525 29.003 42.432 7.502  0.203  0.568  C20 2TT 20 
2TT C21 C21 C  0 1 N N N -30.039 29.360 42.455 7.115  1.274  -0.454 C21 2TT 21 
2TT C22 C22 C  0 1 Y N N -29.989 24.583 39.890 1.339  0.699  0.008  C22 2TT 22 
2TT H1  H1  H  0 1 N N N -27.224 19.459 44.945 -6.879 2.343  0.134  H1  2TT 23 
2TT H2  H2  H  0 1 N N N -28.485 22.603 42.418 -2.671 2.532  -0.528 H2  2TT 24 
2TT H3  H3  H  0 1 N N N -28.578 17.840 43.710 -6.724 -0.079 0.528  H3  2TT 25 
2TT H4  H4  H  0 1 N N N -27.162 21.826 44.339 -4.859 3.646  -0.392 H4  2TT 26 
2TT H5  H5  H  0 1 N N N -28.759 22.748 41.065 -1.114 1.561  -0.664 H5  2TT 27 
2TT H6  H6  H  0 1 N N N -29.721 22.025 37.675 -0.493 -1.895 -1.150 H6  2TT 28 
2TT H7  H7  H  0 1 N N N -30.152 23.968 36.155 1.737  -2.926 -1.094 H7  2TT 29 
2TT H8  H8  H  0 1 N N N -30.699 27.592 38.908 3.629  1.635  0.787  H8  2TT 30 
2TT H9  H9  H  0 1 N N N -30.811 29.407 40.344 6.050  1.654  1.493  H9  2TT 31 
2TT H10 H10 H  0 1 N N N -32.281 29.801 42.408 8.276  0.455  1.292  H10 2TT 32 
2TT H11 H11 H  0 1 N N N -31.897 28.164 43.038 7.486  -0.836 0.238  H11 2TT 33 
2TT H12 H12 H  0 1 N N N -29.342 28.777 43.075 6.845  0.939  -1.456 H12 2TT 34 
2TT H13 H13 H  0 1 N N N -29.726 30.415 42.445 7.635  2.230  -0.402 H13 2TT 35 
2TT H14 H14 H  0 1 N N N -29.884 24.794 40.944 1.263  1.730  0.322  H14 2TT 36 
# 
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 
2TT C13 N14 DOUB Y N 1  
2TT C13 C12 SING Y N 2  
2TT N14 C15 SING Y N 3  
2TT C12 C11 DOUB Y N 4  
2TT C15 N16 SING N N 5  
2TT C15 C22 DOUB Y N 6  
2TT C11 C22 SING Y N 7  
2TT C11 N10 SING N N 8  
2TT N16 C17 SING N N 9  
2TT O9  C8  DOUB N N 10 
2TT N10 C8  SING N N 11 
2TT C8  C7  SING N N 12 
2TT C17 C19 SING N N 13 
2TT C17 O18 DOUB N N 14 
2TT C19 C20 SING N N 15 
2TT C19 C21 SING N N 16 
2TT CL1 C2  SING N N 17 
2TT C7  C2  DOUB Y N 18 
2TT C7  C6  SING Y N 19 
2TT C2  C3  SING Y N 20 
2TT C20 C21 SING N N 21 
2TT C6  C5  DOUB Y N 22 
2TT C3  C4  DOUB Y N 23 
2TT C5  C4  SING Y N 24 
2TT C4  H1  SING N N 25 
2TT C6  H2  SING N N 26 
2TT C3  H3  SING N N 27 
2TT C5  H4  SING N N 28 
2TT N10 H5  SING N N 29 
2TT C12 H6  SING N N 30 
2TT C13 H7  SING N N 31 
2TT N16 H8  SING N N 32 
2TT C19 H9  SING N N 33 
2TT C20 H10 SING N N 34 
2TT C20 H11 SING N N 35 
2TT C21 H12 SING N N 36 
2TT C21 H13 SING N N 37 
2TT C22 H14 SING N N 38 
# 
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 
2TT SMILES           ACDLabs              12.01 "O=C(Nc1nccc(c1)NC(=O)c2ccccc2Cl)C3CC3"                                                                                         
2TT InChI            InChI                1.03  "InChI=1S/C16H14ClN3O2/c17-13-4-2-1-3-12(13)16(22)19-11-7-8-18-14(9-11)20-15(21)10-5-6-10/h1-4,7-10H,5-6H2,(H2,18,19,20,21,22)" 
2TT InChIKey         InChI                1.03  BZYFIAMMQPKLOE-UHFFFAOYSA-N                                                                                                     
2TT SMILES_CANONICAL CACTVS               3.385 "Clc1ccccc1C(=O)Nc2ccnc(NC(=O)C3CC3)c2"                                                                                         
2TT SMILES           CACTVS               3.385 "Clc1ccccc1C(=O)Nc2ccnc(NC(=O)C3CC3)c2"                                                                                         
2TT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)C(=O)Nc2ccnc(c2)NC(=O)C3CC3)Cl"                                                                                     
2TT SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)C(=O)Nc2ccnc(c2)NC(=O)C3CC3)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 
2TT "SYSTEMATIC NAME" ACDLabs              12.01 "2-chloro-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide"  
2TT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-chloranyl-N-[2-(cyclopropylcarbonylamino)pyridin-4-yl]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 
2TT "Create component" 2014-01-30 RCSB 
2TT "Initial release"  2014-05-28 RCSB 
# 
