data_0YJ
# 
_chem_comp.id                                    0YJ 
_chem_comp.name                                  "7-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)-N-(propan-2-yl)-1H-indole-2-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H32 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-09-13 
_chem_comp.pdbx_modified_date                    2012-11-23 
_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                        472.582 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0YJ 
_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        4H1M 
_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 
0YJ C1  C1  C 0 1 N N N -7.665 0.422  18.077 3.357  6.250  0.844  C1  0YJ 1  
0YJ C2  C2  C 0 1 N N N 1.465  -5.538 17.887 -7.638 2.854  0.266  C2  0YJ 2  
0YJ C3  C3  C 0 1 N N N 1.514  -8.042 17.623 -6.439 3.462  -1.840 C3  0YJ 3  
0YJ C4  C4  C 0 1 N N N -7.013 2.606  9.015  5.509  -2.802 -2.310 C4  0YJ 4  
0YJ C5  C5  C 0 1 N N N -4.914 1.607  8.201  5.464  -3.585 0.062  C5  0YJ 5  
0YJ C6  C6  C 0 1 N N N -4.872 3.405  9.931  7.128  -1.864 -0.654 C6  0YJ 6  
0YJ C7  C7  C 0 1 Y N N -3.264 -6.973 10.455 -2.089 -4.085 1.180  C7  0YJ 7  
0YJ C8  C8  C 0 1 Y N N -2.384 -7.488 11.377 -3.421 -3.895 0.956  C8  0YJ 8  
0YJ C9  C9  C 0 1 Y N N -4.058 -5.863 10.763 -1.191 -3.034 1.049  C9  0YJ 9  
0YJ C10 C10 C 0 1 Y N N -6.017 -0.121 16.273 2.454  4.079  -0.012 C10 0YJ 10 
0YJ C11 C11 C 0 1 Y N N -8.136 0.876  15.648 4.616  4.095  1.022  C11 0YJ 11 
0YJ C12 C12 C 0 1 Y N N -5.631 -0.166 14.941 2.565  2.720  -0.232 C12 0YJ 12 
0YJ C13 C13 C 0 1 Y N N -7.758 0.818  14.317 4.735  2.737  0.800  C13 0YJ 13 
0YJ C14 C14 C 0 1 Y N N -1.518 -7.185 13.808 -5.184 -2.120 0.295  C14 0YJ 14 
0YJ C15 C15 C 0 1 Y N N -5.390 -0.193 10.599 3.351  -1.464 -0.284 C15 0YJ 15 
0YJ C16 C16 C 0 1 Y N N -7.264 0.394  16.621 3.479  4.766  0.612  C16 0YJ 16 
0YJ C17 C17 C 0 1 Y N N -6.501 0.303  13.958 3.708  2.044  0.174  C17 0YJ 17 
0YJ C18 C18 C 0 1 Y N N -2.287 -6.903 12.655 -3.896 -2.627 0.589  C18 0YJ 18 
0YJ C19 C19 C 0 1 Y N N -3.963 -5.263 12.016 -1.632 -1.774 0.688  C19 0YJ 19 
0YJ C20 C20 C 0 1 Y N N -1.836 -6.269 14.757 -5.052 -0.801 -0.003 C20 0YJ 20 
0YJ C21 C21 C 0 1 Y N N -5.719 1.165  10.589 4.720  -1.290 -0.510 C21 0YJ 21 
0YJ C22 C22 C 0 1 Y N N -5.620 -0.686 11.853 2.815  -0.244 -0.006 C22 0YJ 22 
0YJ C23 C23 C 0 1 Y N N -3.085 -5.788 12.972 -2.992 -1.557 0.454  C23 0YJ 23 
0YJ C24 C24 C 0 1 N N N 0.638  -6.791 17.597 -6.989 2.303  -1.005 C24 0YJ 24 
0YJ C25 C25 C 0 1 N N N -1.262 -6.194 16.097 -6.151 0.106  -0.367 C25 0YJ 25 
0YJ C26 C26 C 0 1 N N N -4.709 -2.947 11.773 0.576  -0.979 0.287  C26 0YJ 26 
0YJ C27 C27 C 0 1 N N N -5.618 2.161  9.443  5.701  -2.381 -0.852 C27 0YJ 27 
0YJ N28 N28 N 0 1 Y N N -2.799 -5.420 14.262 -3.720 -0.447 0.091  N28 0YJ 28 
0YJ N29 N29 N 0 1 Y N N -6.122 1.462  11.792 5.004  -0.020 -0.375 N29 0YJ 29 
0YJ N30 N30 N 0 1 N N N -4.725 -4.153 12.395 -0.719 -0.720 0.559  N30 0YJ 30 
0YJ N31 N31 N 0 1 N N N -5.480 -1.994 12.321 1.476  0.024  0.275  N31 0YJ 31 
0YJ N32 N32 N 0 1 N N N -0.041 -6.747 16.299 -5.894 1.400  -0.642 N32 0YJ 32 
0YJ N33 N33 N 0 1 Y N N -6.105 0.332  12.604 3.826  0.666  -0.052 N33 0YJ 33 
0YJ O34 O34 O 0 1 N N N -1.865 -5.598 16.980 -7.292 -0.312 -0.421 O34 0YJ 34 
0YJ O35 O35 O 0 1 N N N -4.046 -2.726 10.765 0.932  -2.118 0.053  O35 0YJ 35 
0YJ H1  H1  H 0 1 N N N -8.179 -0.516 18.335 2.891  6.429  1.814  H1  0YJ 36 
0YJ H2  H2  H 0 1 N N N -6.767 0.532  18.703 4.348  6.703  0.828  H2  0YJ 37 
0YJ H3  H3  H 0 1 N N N -8.342 1.271  18.255 2.742  6.692  0.060  H3  0YJ 38 
0YJ H4  H4  H 0 1 N N N 1.946  -5.635 18.872 -8.452 3.526  -0.004 H4  0YJ 39 
0YJ H5  H5  H 0 1 N N N 2.237  -5.421 17.112 -8.030 2.029  0.861  H5  0YJ 40 
0YJ H6  H6  H 0 1 N N N 0.807  -4.656 17.886 -6.894 3.400  0.847  H6  0YJ 41 
0YJ H7  H7  H 0 1 N N N 2.038  -8.103 18.588 -5.695 4.007  -1.259 H7  0YJ 42 
0YJ H8  H8  H 0 1 N N N 0.884  -8.934 17.491 -5.976 3.069  -2.746 H8  0YJ 43 
0YJ H9  H9  H 0 1 N N N 2.251  -7.990 16.808 -7.253 4.134  -2.110 H9  0YJ 44 
0YJ H10 H10 H 0 1 N N N -7.552 3.012  9.884  4.493  -3.170 -2.451 H10 0YJ 45 
0YJ H11 H11 H 0 1 N N N -6.928 3.383  8.241  5.678  -1.944 -2.961 H11 0YJ 46 
0YJ H12 H12 H 0 1 N N N -7.565 1.744  8.611  6.219  -3.591 -2.557 H12 0YJ 47 
0YJ H13 H13 H 0 1 N N N -3.901 1.275  8.471  6.174  -4.374 -0.185 H13 0YJ 48 
0YJ H14 H14 H 0 1 N N N -5.486 0.755  7.805  5.601  -3.285 1.101  H14 0YJ 49 
0YJ H15 H15 H 0 1 N N N -4.850 2.394  7.435  4.448  -3.953 -0.079 H15 0YJ 50 
0YJ H16 H16 H 0 1 N N N -5.374 3.807  10.823 7.297  -1.006 -1.305 H16 0YJ 51 
0YJ H17 H17 H 0 1 N N N -3.836 3.136  10.183 7.265  -1.564 0.385  H17 0YJ 52 
0YJ H18 H18 H 0 1 N N N -4.870 4.166  9.137  7.838  -2.653 -0.901 H18 0YJ 53 
0YJ H19 H19 H 0 1 N N N -3.343 -7.431 9.480  -1.730 -5.062 1.467  H19 0YJ 54 
0YJ H20 H20 H 0 1 N N N -1.769 -8.338 11.122 -4.110 -4.720 1.061  H20 0YJ 55 
0YJ H21 H21 H 0 1 N N N -4.745 -5.471 10.028 -0.140 -3.202 1.231  H21 0YJ 56 
0YJ H22 H22 H 0 1 N N N -5.350 -0.485 17.041 1.567  4.607  -0.332 H22 0YJ 57 
0YJ H23 H23 H 0 1 N N N -9.094 1.289  15.928 5.415  4.634  1.509  H23 0YJ 58 
0YJ H24 H24 H 0 1 N N N -4.664 -0.561 14.668 1.764  2.184  -0.719 H24 0YJ 59 
0YJ H25 H25 H 0 1 N N N -8.433 1.170  13.551 5.624  2.213  1.120  H25 0YJ 60 
0YJ H26 H26 H 0 1 N N N -0.804 -7.988 13.914 -6.107 -2.681 0.305  H26 0YJ 61 
0YJ H27 H27 H 0 1 N N N -5.017 -0.758 9.758  2.814  -2.399 -0.327 H27 0YJ 62 
0YJ H28 H28 H 0 1 N N N -0.119 -6.889 18.389 -7.732 1.758  -1.586 H28 0YJ 63 
0YJ H29 H29 H 0 1 N N N -3.220 -4.662 14.760 -3.357 0.437  -0.072 H29 0YJ 64 
0YJ H30 H30 H 0 1 N N N -5.328 -4.256 13.186 -1.018 0.197  0.665  H30 0YJ 65 
0YJ H31 H31 H 0 1 N N N -6.001 -2.243 13.138 1.192  0.933  0.462  H31 0YJ 66 
0YJ H32 H32 H 0 1 N N N 0.426  -7.151 15.512 -4.984 1.734  -0.600 H32 0YJ 67 
# 
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 
0YJ C5  C27 SING N N 1  
0YJ C4  C27 SING N N 2  
0YJ C27 C6  SING N N 3  
0YJ C27 C21 SING N N 4  
0YJ C7  C9  DOUB Y N 5  
0YJ C7  C8  SING Y N 6  
0YJ C21 C15 SING Y N 7  
0YJ C21 N29 DOUB Y N 8  
0YJ C15 C22 DOUB Y N 9  
0YJ C9  C19 SING Y N 10 
0YJ O35 C26 DOUB N N 11 
0YJ C8  C18 DOUB Y N 12 
0YJ C26 N31 SING N N 13 
0YJ C26 N30 SING N N 14 
0YJ N29 N33 SING Y N 15 
0YJ C22 N31 SING N N 16 
0YJ C22 N33 SING Y N 17 
0YJ C19 N30 SING N N 18 
0YJ C19 C23 DOUB Y N 19 
0YJ N33 C17 SING N N 20 
0YJ C18 C23 SING Y N 21 
0YJ C18 C14 SING Y N 22 
0YJ C23 N28 SING Y N 23 
0YJ C14 C20 DOUB Y N 24 
0YJ C17 C13 DOUB Y N 25 
0YJ C17 C12 SING Y N 26 
0YJ N28 C20 SING Y N 27 
0YJ C13 C11 SING Y N 28 
0YJ C20 C25 SING N N 29 
0YJ C12 C10 DOUB Y N 30 
0YJ C11 C16 DOUB Y N 31 
0YJ C25 N32 SING N N 32 
0YJ C25 O34 DOUB N N 33 
0YJ C10 C16 SING Y N 34 
0YJ N32 C24 SING N N 35 
0YJ C16 C1  SING N N 36 
0YJ C24 C3  SING N N 37 
0YJ C24 C2  SING N N 38 
0YJ C1  H1  SING N N 39 
0YJ C1  H2  SING N N 40 
0YJ C1  H3  SING N N 41 
0YJ C2  H4  SING N N 42 
0YJ C2  H5  SING N N 43 
0YJ C2  H6  SING N N 44 
0YJ C3  H7  SING N N 45 
0YJ C3  H8  SING N N 46 
0YJ C3  H9  SING N N 47 
0YJ C4  H10 SING N N 48 
0YJ C4  H11 SING N N 49 
0YJ C4  H12 SING N N 50 
0YJ C5  H13 SING N N 51 
0YJ C5  H14 SING N N 52 
0YJ C5  H15 SING N N 53 
0YJ C6  H16 SING N N 54 
0YJ C6  H17 SING N N 55 
0YJ C6  H18 SING N N 56 
0YJ C7  H19 SING N N 57 
0YJ C8  H20 SING N N 58 
0YJ C9  H21 SING N N 59 
0YJ C10 H22 SING N N 60 
0YJ C11 H23 SING N N 61 
0YJ C12 H24 SING N N 62 
0YJ C13 H25 SING N N 63 
0YJ C14 H26 SING N N 64 
0YJ C15 H27 SING N N 65 
0YJ C24 H28 SING N N 66 
0YJ N28 H29 SING N N 67 
0YJ N30 H30 SING N N 68 
0YJ N31 H31 SING N N 69 
0YJ N32 H32 SING N N 70 
# 
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 
0YJ SMILES           ACDLabs              12.01 "O=C(NC(C)C)c2cc1cccc(c1n2)NC(=O)Nc4cc(nn4c3ccc(cc3)C)C(C)(C)C"                                                                                                           
0YJ InChI            InChI                1.03  "InChI=1S/C27H32N6O2/c1-16(2)28-25(34)21-14-18-8-7-9-20(24(18)29-21)30-26(35)31-23-15-22(27(4,5)6)32-33(23)19-12-10-17(3)11-13-19/h7-16,29H,1-6H3,(H,28,34)(H2,30,31,35)" 
0YJ InChIKey         InChI                1.03  WGABQSVUYBMTBW-UHFFFAOYSA-N                                                                                                                                               
0YJ SMILES_CANONICAL CACTVS               3.370 "CC(C)NC(=O)c1[nH]c2c(NC(=O)Nc3cc(nn3c4ccc(C)cc4)C(C)(C)C)cccc2c1"                                                                                                        
0YJ SMILES           CACTVS               3.370 "CC(C)NC(=O)c1[nH]c2c(NC(=O)Nc3cc(nn3c4ccc(C)cc4)C(C)(C)C)cccc2c1"                                                                                                        
0YJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3cccc4c3[nH]c(c4)C(=O)NC(C)C"                                                                                                      
0YJ SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3cccc4c3[nH]c(c4)C(=O)NC(C)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 
0YJ "SYSTEMATIC NAME" ACDLabs              12.01 "7-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)-N-(propan-2-yl)-1H-indole-2-carboxamide" 
0YJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "7-[[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoylamino]-N-propan-2-yl-1H-indole-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 
0YJ "Create component" 2012-09-13 RCSB 
0YJ "Initial release"  2012-11-23 RCSB 
# 
