data_3HQ
# 
_chem_comp.id                                    3HQ 
_chem_comp.name                                  "3-(4-{[(4-methylphenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(2-methylpyridin-4-yl)benzamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H22 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-08-19 
_chem_comp.pdbx_modified_date                    2015-02-06 
_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                        426.470 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3HQ 
_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        4W4Y 
_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 
3HQ C01 C1  C 0 1 N N N 9.714  -23.063 -36.667 10.320  2.734  0.308  C01 3HQ 1  
3HQ C02 C2  C 0 1 Y N N 8.563  -23.287 -35.695 9.202   1.732  0.180  C02 3HQ 2  
3HQ C03 C3  C 0 1 Y N N 7.471  -24.026 -36.071 8.028   1.914  0.886  C03 3HQ 3  
3HQ C04 C4  C 0 1 Y N N 6.421  -24.231 -35.174 7.001   0.997  0.771  C04 3HQ 4  
3HQ C05 C5  C 0 1 Y N N 6.479  -23.703 -33.936 7.150   -0.109 -0.054 C05 3HQ 5  
3HQ N06 N1  N 0 1 N N N 5.418  -23.889 -33.009 6.112   -1.040 -0.174 N06 3HQ 6  
3HQ C07 C6  C 0 1 N N N 5.011  -25.178 -32.530 4.829   -0.630 -0.114 C07 3HQ 7  
3HQ O08 O1  O 0 1 N N N 4.079  -25.215 -31.722 4.573   0.557  -0.052 O08 3HQ 8  
3HQ N09 N2  N 0 1 N N N 5.643  -26.384 -32.964 3.832   -1.536 -0.124 N09 3HQ 9  
3HQ C10 C7  C 0 1 Y N N 5.250  -27.635 -32.495 2.491   -1.108 -0.062 C10 3HQ 10 
3HQ C11 C8  C 0 1 Y N N 6.081  -28.689 -32.290 2.052   0.222  0.012  C11 3HQ 11 
3HQ N12 N3  N 0 1 Y N N 5.352  -29.702 -31.844 0.744   0.223  0.054  N12 3HQ 12 
3HQ N13 N4  N 0 1 Y N N 4.083  -29.328 -31.761 0.300   -1.105 0.008  N13 3HQ 13 
3HQ C14 C9  C 0 1 Y N N 3.985  -28.072 -32.153 1.396   -1.909 -0.069 C14 3HQ 14 
3HQ C15 C10 C 0 1 Y N N 3.095  -30.103 -31.347 -1.036  -1.530 0.031  C15 3HQ 15 
3HQ C16 C11 C 0 1 Y N N 2.386  -29.776 -30.200 -1.332  -2.886 0.085  C16 3HQ 16 
3HQ C17 C12 C 0 1 Y N N 1.360  -30.590 -29.772 -2.648  -3.310 0.108  C17 3HQ 17 
3HQ C18 C13 C 0 1 Y N N 1.040  -31.735 -30.477 -3.675  -2.390 0.079  C18 3HQ 18 
3HQ C19 C14 C 0 1 Y N N 1.742  -32.069 -31.614 -3.388  -1.025 0.025  C19 3HQ 19 
3HQ C20 C15 C 0 1 Y N N 2.779  -31.239 -32.047 -2.060  -0.597 0.007  C20 3HQ 20 
3HQ C21 C16 C 0 1 N N N 1.401  -33.295 -32.370 -4.486  -0.036 -0.007 C21 3HQ 21 
3HQ O22 O2  O 0 1 N N N 0.259  -33.673 -32.398 -4.234  1.152  -0.054 O22 3HQ 22 
3HQ N23 N5  N 0 1 N N N 2.432  -34.008 -33.046 -5.768  -0.452 0.015  N23 3HQ 23 
3HQ C24 C17 C 0 1 Y N N 2.215  -35.215 -33.808 -6.803  0.472  -0.122 C24 3HQ 24 
3HQ C25 C18 C 0 1 Y N N 1.071  -35.433 -34.598 -6.642  1.617  -0.901 C25 3HQ 25 
3HQ C26 C19 C 0 1 Y N N 0.944  -36.619 -35.305 -7.693  2.503  -1.015 C26 3HQ 26 
3HQ N27 N6  N 0 1 Y N N 1.909  -37.558 -35.248 -8.838  2.279  -0.399 N27 3HQ 27 
3HQ C28 C20 C 0 1 Y N N 3.018  -37.373 -34.505 -9.029  1.207  0.348  C28 3HQ 28 
3HQ C29 C21 C 0 1 N N N 4.094  -38.447 -34.457 -10.359 1.002  1.028  C29 3HQ 29 
3HQ C30 C22 C 0 1 Y N N 3.183  -36.197 -33.780 -8.029  0.272  0.513  C30 3HQ 30 
3HQ C31 C23 C 0 1 Y N N 7.598  -22.940 -33.552 8.331   -0.290 -0.762 C31 3HQ 31 
3HQ C32 C24 C 0 1 Y N N 8.623  -22.743 -34.427 9.352   0.634  -0.647 C32 3HQ 32 
3HQ H1  H1  H 0 1 N N N 9.530  -22.148 -37.250 10.197  3.513  -0.444 H1  3HQ 33 
3HQ H2  H2  H 0 1 N N N 10.653 -22.956 -36.105 10.295  3.182  1.302  H2  3HQ 34 
3HQ H3  H3  H 0 1 N N N 9.790  -23.923 -37.349 11.277  2.233  0.160  H3  3HQ 35 
3HQ H4  H4  H 0 1 N N N 7.423  -24.450 -37.063 7.913   2.775  1.529  H4  3HQ 36 
3HQ H5  H5  H 0 1 N N N 5.562  -24.813 -35.473 6.084   1.140  1.323  H5  3HQ 37 
3HQ H6  H6  H 0 1 N N N 4.932  -23.082 -32.674 6.315   -1.980 -0.299 H6  3HQ 38 
3HQ H7  H7  H 0 1 N N N 6.391  -26.328 -33.625 4.036   -2.483 -0.174 H7  3HQ 39 
3HQ H8  H8  H 0 1 N N N 7.147  -28.700 -32.460 2.685   1.097  0.032  H8  3HQ 40 
3HQ H9  H9  H 0 1 N N N 3.077  -27.489 -32.198 1.393   -2.987 -0.123 H9  3HQ 41 
3HQ H10 H10 H 0 1 N N N 2.638  -28.885 -29.644 -0.532  -3.611 0.108  H10 3HQ 42 
3HQ H11 H11 H 0 1 N N N 0.804  -30.333 -28.883 -2.872  -4.366 0.149  H11 3HQ 43 
3HQ H12 H12 H 0 1 N N N 0.236  -32.370 -30.135 -4.702  -2.726 0.097  H12 3HQ 44 
3HQ H13 H13 H 0 1 N N N 3.335  -31.493 -32.938 -1.832  0.458  -0.035 H13 3HQ 45 
3HQ H14 H14 H 0 1 N N N 3.364  -33.650 -32.989 -5.970  -1.394 0.126  H14 3HQ 46 
3HQ H15 H15 H 0 1 N N N 0.297  -34.682 -34.653 -5.708  1.807  -1.408 H15 3HQ 47 
3HQ H16 H16 H 0 1 N N N 0.064  -36.792 -35.907 -7.577  3.393  -1.617 H16 3HQ 48 
3HQ H17 H17 H 0 1 N N N 3.793  -39.297 -35.088 -11.021 0.441  0.369  H17 3HQ 49 
3HQ H18 H18 H 0 1 N N N 5.043  -38.032 -34.829 -10.211 0.447  1.954  H18 3HQ 50 
3HQ H19 H19 H 0 1 N N N 4.225  -38.789 -33.420 -10.805 1.971  1.252  H19 3HQ 51 
3HQ H20 H20 H 0 1 N N N 4.076  -36.052 -33.191 -8.194  -0.604 1.122  H20 3HQ 52 
3HQ H21 H21 H 0 1 N N N 7.644  -22.510 -32.562 8.450   -1.150 -1.405 H21 3HQ 53 
3HQ H22 H22 H 0 1 N N N 9.483  -22.161 -34.129 10.269  0.496  -1.201 H22 3HQ 54 
# 
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 
3HQ C01 C02 SING N N 1  
3HQ C03 C02 DOUB Y N 2  
3HQ C03 C04 SING Y N 3  
3HQ C02 C32 SING Y N 4  
3HQ C26 N27 DOUB Y N 5  
3HQ C26 C25 SING Y N 6  
3HQ N27 C28 SING Y N 7  
3HQ C04 C05 DOUB Y N 8  
3HQ C25 C24 DOUB Y N 9  
3HQ C28 C29 SING N N 10 
3HQ C28 C30 DOUB Y N 11 
3HQ C32 C31 DOUB Y N 12 
3HQ C05 C31 SING Y N 13 
3HQ C05 N06 SING N N 14 
3HQ C24 C30 SING Y N 15 
3HQ C24 N23 SING N N 16 
3HQ N23 C21 SING N N 17 
3HQ N06 C07 SING N N 18 
3HQ N09 C07 SING N N 19 
3HQ N09 C10 SING N N 20 
3HQ C07 O08 DOUB N N 21 
3HQ C10 C11 SING Y N 22 
3HQ C10 C14 DOUB Y N 23 
3HQ O22 C21 DOUB N N 24 
3HQ C21 C19 SING N N 25 
3HQ C11 N12 DOUB Y N 26 
3HQ C14 N13 SING Y N 27 
3HQ C20 C19 DOUB Y N 28 
3HQ C20 C15 SING Y N 29 
3HQ N12 N13 SING Y N 30 
3HQ N13 C15 SING N N 31 
3HQ C19 C18 SING Y N 32 
3HQ C15 C16 DOUB Y N 33 
3HQ C18 C17 DOUB Y N 34 
3HQ C16 C17 SING Y N 35 
3HQ C01 H1  SING N N 36 
3HQ C01 H2  SING N N 37 
3HQ C01 H3  SING N N 38 
3HQ C03 H4  SING N N 39 
3HQ C04 H5  SING N N 40 
3HQ N06 H6  SING N N 41 
3HQ N09 H7  SING N N 42 
3HQ C11 H8  SING N N 43 
3HQ C14 H9  SING N N 44 
3HQ C16 H10 SING N N 45 
3HQ C17 H11 SING N N 46 
3HQ C18 H12 SING N N 47 
3HQ C20 H13 SING N N 48 
3HQ N23 H14 SING N N 49 
3HQ C25 H15 SING N N 50 
3HQ C26 H16 SING N N 51 
3HQ C29 H17 SING N N 52 
3HQ C29 H18 SING N N 53 
3HQ C29 H19 SING N N 54 
3HQ C30 H20 SING N N 55 
3HQ C31 H21 SING N N 56 
3HQ C32 H22 SING N N 57 
# 
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 
3HQ SMILES           ACDLabs              12.01 "O=C(Nc1ccnc(c1)C)c2cccc(c2)n3ncc(c3)NC(=O)Nc4ccc(cc4)C"                                                                                                         
3HQ InChI            InChI                1.03  "InChI=1S/C24H22N6O2/c1-16-6-8-19(9-7-16)28-24(32)29-21-14-26-30(15-21)22-5-3-4-18(13-22)23(31)27-20-10-11-25-17(2)12-20/h3-15H,1-2H3,(H,25,27,31)(H2,28,29,32)" 
3HQ InChIKey         InChI                1.03  BMQOTQLVHNKQRK-UHFFFAOYSA-N                                                                                                                                      
3HQ SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(NC(=O)Nc2cnn(c2)c3cccc(c3)C(=O)Nc4ccnc(C)c4)cc1"                                                                                                         
3HQ SMILES           CACTVS               3.385 "Cc1ccc(NC(=O)Nc2cnn(c2)c3cccc(c3)C(=O)Nc4ccnc(C)c4)cc1"                                                                                                         
3HQ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccc(cc1)NC(=O)Nc2cnn(c2)c3cccc(c3)C(=O)Nc4ccnc(c4)C"                                                                                                         
3HQ SMILES           "OpenEye OEToolkits" 1.9.2 "Cc1ccc(cc1)NC(=O)Nc2cnn(c2)c3cccc(c3)C(=O)Nc4ccnc(c4)C"                                                                                                         
# 
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 
3HQ "SYSTEMATIC NAME" ACDLabs              12.01 "3-(4-{[(4-methylphenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(2-methylpyridin-4-yl)benzamide" 
3HQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-[4-[(4-methylphenyl)carbamoylamino]pyrazol-1-yl]-N-(2-methylpyridin-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 
3HQ "Create component"  2014-08-19 RCSB 
3HQ "Modify descriptor" 2014-09-05 RCSB 
3HQ "Initial release"   2015-02-11 RCSB 
# 
