data_LUO
# 
_chem_comp.id                                    LUO 
_chem_comp.name                                  "N-(4-methoxyphenyl)-N~2~-[1-(2-methylphenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-L-alaninamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H22 N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-09-12 
_chem_comp.pdbx_modified_date                    2012-09-28 
_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                        418.448 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LUO 
_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        4GH6 
_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 
LUO CL1 CL1 C 0 1 N N N 77.971 49.716 40.173 5.309  -1.806 -2.198 CL1 LUO 1  
LUO C2  C2  C 0 1 Y N N 79.239 50.206 39.888 4.567  -2.377 -1.017 C2  LUO 2  
LUO C3  C3  C 0 1 Y N N 79.797 49.992 38.633 4.405  -3.744 -0.897 C3  LUO 3  
LUO C4  C4  C 0 1 Y N N 81.066 50.480 38.344 3.725  -4.268 0.186  C4  LUO 4  
LUO C5  C5  C 0 1 Y N N 81.776 51.179 39.314 3.203  -3.428 1.152  C5  LUO 5  
LUO C6  C6  C 0 1 Y N N 81.215 51.402 40.566 3.361  -2.060 1.038  C6  LUO 6  
LUO C7  C7  C 0 1 Y N N 79.945 50.916 40.853 4.049  -1.531 -0.046 C7  LUO 7  
LUO N8  N8  N 0 1 Y N N 79.399 51.129 42.048 4.216  -0.145 -0.161 N8  LUO 8  
LUO C11 C11 C 0 1 Y N N 78.322 51.890 42.219 3.241  0.793  0.000  C11 LUO 9  
LUO N13 N13 N 0 1 N N N 77.546 52.564 41.361 1.935  0.735  0.291  N13 LUO 10 
LUO N9  N9  N 0 1 Y N N 79.768 50.729 43.045 5.416  0.516  -0.457 N9  LUO 11 
LUO C10 C10 C 0 1 Y N N 79.011 51.151 44.058 5.209  1.803  -0.486 C10 LUO 12 
LUO C12 C12 C 0 1 Y N N 78.060 51.907 43.519 3.849  2.043  -0.205 C12 LUO 13 
LUO C16 C16 C 0 1 N N N 77.014 52.592 43.972 3.054  3.212  -0.096 C16 LUO 14 
LUO O17 O17 O 0 1 N N N 76.827 52.613 45.319 3.539  4.316  -0.266 O17 LUO 15 
LUO N15 N15 N 0 1 N N N 76.224 53.270 43.127 1.743  3.069  0.201  N15 LUO 16 
LUO C14 C14 C 0 1 N N N 76.500 53.269 41.814 1.211  1.827  0.389  C14 LUO 17 
LUO N18 N18 N 0 1 N N N 75.839 54.101 40.964 -0.123 1.714  0.689  N18 LUO 18 
LUO C19 C19 C 0 1 N N S 74.814 53.420 40.215 -0.718 0.392  0.895  C19 LUO 19 
LUO C20 C20 C 0 1 N N N 73.986 54.464 39.464 -0.505 -0.043 2.346  C20 LUO 20 
LUO C21 C21 C 0 1 N N N 75.415 52.434 39.210 -2.195 0.454  0.601  C21 LUO 21 
LUO O22 O22 O 0 1 N N N 76.477 52.674 38.638 -2.700 1.500  0.253  O22 LUO 22 
LUO N23 N23 N 0 1 N N N 74.627 51.257 39.014 -2.954 -0.653 0.724  N23 LUO 23 
LUO C24 C24 C 0 1 Y N N 75.032 50.463 37.983 -4.304 -0.622 0.349  C24 LUO 24 
LUO C29 C29 C 0 1 Y N N 74.368 49.255 37.798 -4.712 0.179  -0.709 C29 LUO 25 
LUO C28 C28 C 0 1 Y N N 74.726 48.394 36.767 -6.042 0.208  -1.079 C28 LUO 26 
LUO C27 C27 C 0 1 Y N N 75.760 48.743 35.906 -6.970 -0.562 -0.393 C27 LUO 27 
LUO O30 O30 O 0 1 N N N 76.115 47.883 34.913 -8.281 -0.529 -0.754 O30 LUO 28 
LUO C31 C31 C 0 1 N N N 75.732 48.399 33.635 -8.630 0.317  -1.852 C31 LUO 29 
LUO C26 C26 C 0 1 Y N N 76.428 49.950 36.085 -6.563 -1.362 0.664  C26 LUO 30 
LUO C25 C25 C 0 1 Y N N 76.066 50.809 37.119 -5.232 -1.397 1.031  C25 LUO 31 
LUO H1  H1  H 0 1 N N N 78.054 48.701 40.589 6.352  -1.643 -1.927 H1  LUO 32 
LUO H2  H2  H 0 1 N N N 77.480 50.373 40.906 5.255  -2.504 -3.033 H2  LUO 33 
LUO H3  H3  H 0 1 N N N 77.374 49.686 39.250 4.857  -0.857 -2.487 H3  LUO 34 
LUO H4  H4  H 0 1 N N N 79.244 49.446 37.882 4.811  -4.403 -1.650 H4  LUO 35 
LUO H5  H5  H 0 1 N N N 81.500 50.317 37.368 3.599  -5.337 0.277  H5  LUO 36 
LUO H6  H6  H 0 1 N N N 82.766 51.550 39.094 2.672  -3.841 1.997  H6  LUO 37 
LUO H7  H7  H 0 1 N N N 81.765 51.952 41.315 2.954  -1.404 1.793  H7  LUO 38 
LUO H8  H8  H 0 1 N N N 79.144 50.924 45.106 5.955  2.557  -0.690 H8  LUO 39 
LUO H9  H9  H 0 1 N N N 75.433 53.774 43.474 1.178  3.853  0.280  H9  LUO 40 
LUO H10 H10 H 0 1 N N N 76.042 55.076 40.870 -0.672 2.510  0.764  H10 LUO 41 
LUO H11 H11 H 0 1 N N N 74.152 52.869 40.899 -0.245 -0.328 0.227  H11 LUO 42 
LUO H12 H12 H 0 1 N N N 73.552 55.175 40.183 -0.948 -1.026 2.500  H12 LUO 43 
LUO H13 H13 H 0 1 N N N 74.632 55.006 38.758 0.563  -0.088 2.559  H13 LUO 44 
LUO H14 H14 H 0 1 N N N 73.178 53.962 38.911 -0.979 0.677  3.014  H14 LUO 45 
LUO H15 H15 H 0 1 N N N 73.840 51.034 39.589 -2.566 -1.470 1.073  H15 LUO 46 
LUO H16 H16 H 0 1 N N N 73.563 48.982 38.465 -3.990 0.779  -1.243 H16 LUO 47 
LUO H17 H17 H 0 1 N N N 74.203 47.458 36.636 -6.360 0.831  -1.902 H17 LUO 48 
LUO H18 H18 H 0 1 N N N 76.028 47.689 32.849 -8.365 1.348  -1.615 H18 LUO 49 
LUO H19 H19 H 0 1 N N N 74.642 48.541 33.609 -8.088 -0.001 -2.743 H19 LUO 50 
LUO H20 H20 H 0 1 N N N 76.232 49.364 33.465 -9.702 0.251  -2.035 H20 LUO 51 
LUO H21 H21 H 0 1 N N N 77.232 50.222 35.418 -7.286 -1.961 1.198  H21 LUO 52 
LUO H22 H22 H 0 1 N N N 76.588 51.745 37.251 -4.915 -2.020 1.854  H22 LUO 53 
# 
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 
LUO C31 O30 SING N N 1  
LUO O30 C27 SING N N 2  
LUO C27 C26 DOUB Y N 3  
LUO C27 C28 SING Y N 4  
LUO C26 C25 SING Y N 5  
LUO C28 C29 DOUB Y N 6  
LUO C25 C24 DOUB Y N 7  
LUO C29 C24 SING Y N 8  
LUO C24 N23 SING N N 9  
LUO C4  C3  DOUB Y N 10 
LUO C4  C5  SING Y N 11 
LUO C3  C2  SING Y N 12 
LUO O22 C21 DOUB N N 13 
LUO N23 C21 SING N N 14 
LUO C21 C19 SING N N 15 
LUO C5  C6  DOUB Y N 16 
LUO C20 C19 SING N N 17 
LUO C2  CL1 SING N N 18 
LUO C2  C7  DOUB Y N 19 
LUO C19 N18 SING N N 20 
LUO C6  C7  SING Y N 21 
LUO C7  N8  SING N N 22 
LUO N18 C14 SING N N 23 
LUO N13 C14 DOUB N N 24 
LUO N13 C11 SING N N 25 
LUO C14 N15 SING N N 26 
LUO N8  C11 SING Y N 27 
LUO N8  N9  SING Y N 28 
LUO C11 C12 DOUB Y N 29 
LUO N9  C10 DOUB Y N 30 
LUO N15 C16 SING N N 31 
LUO C12 C16 SING N N 32 
LUO C12 C10 SING Y N 33 
LUO C16 O17 DOUB N N 34 
LUO CL1 H1  SING N N 35 
LUO CL1 H2  SING N N 36 
LUO CL1 H3  SING N N 37 
LUO C3  H4  SING N N 38 
LUO C4  H5  SING N N 39 
LUO C5  H6  SING N N 40 
LUO C6  H7  SING N N 41 
LUO C10 H8  SING N N 42 
LUO N15 H9  SING N N 43 
LUO N18 H10 SING N N 44 
LUO C19 H11 SING N N 45 
LUO C20 H12 SING N N 46 
LUO C20 H13 SING N N 47 
LUO C20 H14 SING N N 48 
LUO N23 H15 SING N N 49 
LUO C29 H16 SING N N 50 
LUO C28 H17 SING N N 51 
LUO C31 H18 SING N N 52 
LUO C31 H19 SING N N 53 
LUO C31 H20 SING N N 54 
LUO C26 H21 SING N N 55 
LUO C25 H22 SING N N 56 
# 
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 
LUO SMILES           ACDLabs              12.01 "O=C(Nc1ccc(OC)cc1)C(NC2=Nc3c(C(=O)N2)cnn3c4ccccc4C)C"                                                                                                                      
LUO InChI            InChI                1.03  "InChI=1S/C22H22N6O3/c1-13-6-4-5-7-18(13)28-19-17(12-23-28)21(30)27-22(26-19)24-14(2)20(29)25-15-8-10-16(31-3)11-9-15/h4-12,14H,1-3H3,(H,25,29)(H2,24,26,27,30)/t14-/m0/s1" 
LUO InChIKey         InChI                1.03  VHGPQZWYIWLLDA-AWEZNQCLSA-N                                                                                                                                                 
LUO SMILES_CANONICAL CACTVS               3.370 "COc1ccc(NC(=O)[C@H](C)NC2=Nc3n(ncc3C(=O)N2)c4ccccc4C)cc1"                                                                                                                  
LUO SMILES           CACTVS               3.370 "COc1ccc(NC(=O)[CH](C)NC2=Nc3n(ncc3C(=O)N2)c4ccccc4C)cc1"                                                                                                                   
LUO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccccc1n2c3c(cn2)C(=O)NC(=N3)N[C@@H](C)C(=O)Nc4ccc(cc4)OC"                                                                                                               
LUO SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1ccccc1n2c3c(cn2)C(=O)NC(=N3)NC(C)C(=O)Nc4ccc(cc4)OC"                                                                                                                    
# 
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 
LUO "SYSTEMATIC NAME" ACDLabs              12.01 "N-(4-methoxyphenyl)-N~2~-[1-(2-methylphenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-L-alaninamide"     
LUO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-N-(4-methoxyphenyl)-2-[[1-(2-methylphenyl)-4-oxidanylidene-5H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
LUO "Create component" 2012-09-12 RCSB 
LUO "Initial release"  2012-09-28 RCSB 
# 
