data_1PP
# 
_chem_comp.id                                    1PP 
_chem_comp.name                                  (S)-{[(3R)-5-TERT-BUTYL-2-PHENYL-2,3-DIHYDRO-1H-PYRAZOL-3-YL]AMINO}[(2,3-DICHLOROPHENYL)AMINO]METHANOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H24 Cl2 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-10-19 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        407.337 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1PP 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2BAJ 
_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 
1PP O27  O27  O  0 1 N N N 13.816 -0.500 29.214 0.334  -1.769 1.518  O27  1PP 1  
1PP C17  C17  C  0 1 N N S 13.286 -1.299 29.974 0.209  -0.421 1.058  C17  1PP 2  
1PP N18  N18  N  0 1 N N N 13.873 -2.458 30.284 -1.198 -0.018 1.105  N18  1PP 3  
1PP C19  C19  C  0 1 Y N N 15.072 -2.853 29.787 -2.094 -0.495 0.145  C19  1PP 4  
1PP C20  C20  C  0 1 Y N N 15.219 -4.180 29.492 -3.431 -0.119 0.191  C20  1PP 5  
1PP CL25 CL25 CL 0 0 N N N 13.877 -5.305 29.743 -3.990 0.952  1.439  CL25 1PP 6  
1PP C21  C21  C  0 1 Y N N 16.486 -4.709 28.928 -4.313 -0.588 -0.765 C21  1PP 7  
1PP CL26 CL26 CL 0 0 N N N 16.583 -6.468 28.608 -5.982 -0.113 -0.713 CL26 1PP 8  
1PP C22  C22  C  0 1 Y N N 17.551 -3.832 28.716 -3.868 -1.442 -1.759 C22  1PP 9  
1PP C23  C23  C  0 1 Y N N 17.360 -2.473 29.037 -2.539 -1.822 -1.803 C23  1PP 10 
1PP C24  C24  C  0 1 Y N N 16.147 -1.988 29.549 -1.652 -1.352 -0.855 C24  1PP 11 
1PP N16  N16  N  0 1 N N N 12.100 -1.055 30.537 1.002  0.466  1.920  N16  1PP 12 
1PP C11  C11  C  0 1 N N R 11.377 0.056  30.312 2.405  0.300  1.520  C11  1PP 13 
1PP C10  C10  C  0 1 N N N 11.157 0.774  29.130 2.747  -1.168 1.390  C10  1PP 14 
1PP C9   C9   C  0 1 N N N 10.272 1.772  29.565 3.105  -1.382 0.141  C9   1PP 15 
1PP C12  C12  C  0 1 N N N 9.691  2.845  28.666 3.523  -2.725 -0.398 C12  1PP 16 
1PP C15  C15  C  0 1 N N N 8.620  2.156  27.820 3.461  -3.766 0.722  C15  1PP 17 
1PP C14  C14  C  0 1 N N N 10.808 3.461  27.824 4.953  -2.637 -0.934 C14  1PP 18 
1PP C13  C13  C  0 1 N N N 9.055  3.933  29.531 2.579  -3.137 -1.530 C13  1PP 19 
1PP N8   N8   N  0 1 N N N 9.910  1.704  30.855 3.057  -0.226 -0.614 N8   1PP 20 
1PP N7   N7   N  0 1 N N N 10.626 0.580  31.308 2.627  0.852  0.173  N7   1PP 21 
1PP C5   C5   C  0 1 Y N N 10.551 0.234  32.644 2.450  2.176  -0.235 C5   1PP 22 
1PP C6   C6   C  0 1 Y N N 11.652 -0.118 33.426 2.799  2.560  -1.523 C6   1PP 23 
1PP C4   C4   C  0 1 Y N N 9.347  0.221  33.377 1.920  3.111  0.645  C4   1PP 24 
1PP C3   C3   C  0 1 Y N N 9.229  -0.101 34.770 1.752  4.421  0.240  C3   1PP 25 
1PP C2   C2   C  0 1 Y N N 10.376 -0.419 35.521 2.100  4.799  -1.043 C2   1PP 26 
1PP C1   C1   C  0 1 Y N N 11.606 -0.387 34.828 2.623  3.870  -1.924 C1   1PP 27 
1PP H27  H27  H  0 1 N N N 13.399 0.324  28.994 -0.071 -1.804 2.395  H27  1PP 28 
1PP H17  H17  H  0 1 N N N 13.645 -0.559 29.221 0.573  -0.352 0.033  H17  1PP 29 
1PP H18  H18  H  0 1 N N N 13.203 -3.199 30.077 -1.509 0.580  1.803  H18  1PP 30 
1PP H22  H22  H  0 1 N N N 18.508 -4.199 28.310 -4.559 -1.811 -2.502 H22  1PP 31 
1PP H23  H23  H  0 1 N N N 18.190 -1.763 28.882 -2.195 -2.488 -2.581 H23  1PP 32 
1PP H24  H24  H  0 1 N N N 16.037 -0.912 29.767 -0.614 -1.650 -0.891 H24  1PP 33 
1PP H16  H16  H  0 1 N N N 12.226 -1.131 31.546 0.923  0.104  2.859  H16  1PP 34 
1PP H11  H11  H  0 1 N N N 12.357 -0.358 29.978 3.065  0.781  2.242  H11  1PP 35 
1PP H10  H10  H  0 1 N N N 11.571 0.600  28.123 2.704  -1.906 2.177  H10  1PP 36 
1PP H151 1H15 H  0 0 N N N 7.852  1.621  28.426 4.134  -3.473 1.528  H151 1PP 37 
1PP H152 2H15 H  0 0 N N N 8.193  2.945  27.159 2.442  -3.829 1.103  H152 1PP 38 
1PP H153 3H15 H  0 0 N N N 8.998  1.267  27.263 3.764  -4.738 0.331  H153 1PP 39 
1PP H141 1H14 H  0 0 N N N 11.377 2.693  27.251 5.256  -3.609 -1.324 H141 1PP 40 
1PP H142 2H14 H  0 0 N N N 10.381 4.250  27.163 4.997  -1.895 -1.732 H142 1PP 41 
1PP H143 3H14 H  0 0 N N N 11.647 3.844  28.451 5.626  -2.344 -0.128 H143 1PP 42 
1PP H131 1H13 H  0 0 N N N 9.768  4.349  30.281 1.560  -3.200 -1.148 H131 1PP 43 
1PP H132 2H13 H  0 0 N N N 8.628  4.722  28.870 2.623  -2.395 -2.327 H132 1PP 44 
1PP H133 3H13 H  0 0 N N N 8.301  3.522  30.242 2.881  -4.109 -1.920 H133 1PP 45 
1PP HN8  HN8  H  0 1 N N N 8.904  1.668  31.018 3.283  -0.169 -1.555 HN8  1PP 46 
1PP H6   H6   H  0 1 N N N 12.620 -0.188 32.903 3.208  1.835  -2.211 H6   1PP 47 
1PP H4   H4   H  0 1 N N N 8.431  0.482  32.820 1.648  2.816  1.648  H4   1PP 48 
1PP H3   H3   H  0 1 N N N 8.245  -0.104 35.269 1.344  5.149  0.926  H3   1PP 49 
1PP H2   H2   H  0 1 N N N 10.315 -0.678 36.591 1.963  5.823  -1.359 H2   1PP 50 
1PP H1   H1   H  0 1 N N N 12.539 -0.574 35.387 2.895  4.169  -2.925 H1   1PP 51 
# 
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 
1PP O27 C17  SING N N 1  
1PP O27 H27  SING N N 2  
1PP C17 N18  SING N N 3  
1PP C17 N16  SING N N 4  
1PP C17 H17  SING N N 5  
1PP N18 C19  SING N N 6  
1PP N18 H18  SING N N 7  
1PP C19 C20  DOUB Y N 8  
1PP C19 C24  SING Y N 9  
1PP C20 CL25 SING N N 10 
1PP C20 C21  SING Y N 11 
1PP C21 CL26 SING N N 12 
1PP C21 C22  DOUB Y N 13 
1PP C22 C23  SING Y N 14 
1PP C22 H22  SING N N 15 
1PP C23 C24  DOUB Y N 16 
1PP C23 H23  SING N N 17 
1PP C24 H24  SING N N 18 
1PP N16 C11  SING N N 19 
1PP N16 H16  SING N N 20 
1PP C11 C10  SING N N 21 
1PP C11 N7   SING N N 22 
1PP C11 H11  SING N N 23 
1PP C10 C9   DOUB N N 24 
1PP C10 H10  SING N N 25 
1PP C9  C12  SING N N 26 
1PP C9  N8   SING N N 27 
1PP C12 C15  SING N N 28 
1PP C12 C14  SING N N 29 
1PP C12 C13  SING N N 30 
1PP C15 H151 SING N N 31 
1PP C15 H152 SING N N 32 
1PP C15 H153 SING N N 33 
1PP C14 H141 SING N N 34 
1PP C14 H142 SING N N 35 
1PP C14 H143 SING N N 36 
1PP C13 H131 SING N N 37 
1PP C13 H132 SING N N 38 
1PP C13 H133 SING N N 39 
1PP N8  N7   SING N N 40 
1PP N8  HN8  SING N N 41 
1PP N7  C5   SING N N 42 
1PP C5  C6   SING Y N 43 
1PP C5  C4   DOUB Y N 44 
1PP C6  C1   DOUB Y N 45 
1PP C6  H6   SING N N 46 
1PP C4  C3   SING Y N 47 
1PP C4  H4   SING N N 48 
1PP C3  C2   DOUB Y N 49 
1PP C3  H3   SING N N 50 
1PP C2  C1   SING Y N 51 
1PP C2  H2   SING N N 52 
1PP C1  H1   SING N N 53 
# 
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 
1PP SMILES           ACDLabs              10.04 Clc1cccc(c1Cl)NC(O)NC3C=C(NN3c2ccccc2)C(C)(C)C                                                                                                    
1PP InChI            InChI                1.02b InChI=1/C20H24Cl2N4O/c1-20(2,3)16-12-17(26(25-16)13-8-5-4-6-9-13)24-19(27)23-15-11-7-10-14(21)18(15)22/h4-12,17,19,23-25,27H,1-3H3/t17-,19+/m1/s1 
1PP InChIKey         InChI                1.02b BPOWHGBWIMYMNJ-MJGOQNOKBI                                                                                                                         
1PP SMILES_CANONICAL CACTVS               3.341 CC(C)(C)C1=C[C@H](N[C@@H](O)Nc2cccc(Cl)c2Cl)N(N1)c3ccccc3                                                                                         
1PP SMILES           CACTVS               3.341 CC(C)(C)C1=C[CH](N[CH](O)Nc2cccc(Cl)c2Cl)N(N1)c3ccccc3                                                                                            
1PP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(C)C1=CC(N(N1)c2ccccc2)NC(Nc3cccc(c3Cl)Cl)O                                                                                                  
1PP SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(C)C1=CC(N(N1)c2ccccc2)NC(Nc3cccc(c3Cl)Cl)O                                                                                                  
# 
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 
1PP "SYSTEMATIC NAME" ACDLabs              10.04 (S)-{[(3R)-5-tert-butyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-yl]amino}[(2,3-dichlorophenyl)amino]methanol 
1PP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(5-tert-butyl-2-phenyl-1,3-dihydropyrazol-3-yl)amino]-[(2,3-dichlorophenyl)amino]methanol             
# 
