data_LGM
# 
_chem_comp.id                                    LGM 
_chem_comp.name                                  "3-METHYL-1-(3-(5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)PHENYL)-6-(2'-(PYRROLIDIN-1-YLMETHYL)BIPHENYL-4-YL)-5,6-DIHYDRO-1H-PYRAZOLO[3,4-C]PYRIDIN-7(4H)-ONE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H31 N7 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-12-17 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        545.634 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LGM 
_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        3KQE 
_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 
LGM C1   C1   C 0 1 Y N N 38.874 35.759 21.071 -5.817 -4.383 -0.046 C1   LGM 1  
LGM C2   C2   C 0 1 Y N N 38.439 35.911 22.391 -7.109 -3.898 -0.126 C2   LGM 2  
LGM C3   C3   C 0 1 Y N N 38.738 26.598 14.564 4.059  -1.483 -2.027 C3   LGM 3  
LGM C4   C4   C 0 1 Y N N 38.227 34.854 20.225 -4.745 -3.518 -0.139 C4   LGM 4  
LGM C5   C5   C 0 1 Y N N 35.922 33.646 18.592 -2.870 -1.167 0.607  C5   LGM 5  
LGM C6   C6   C 0 1 Y N N 36.480 31.773 20.063 -3.688 -0.393 -1.528 C6   LGM 6  
LGM C7   C7   C 0 1 Y N N 39.260 27.291 13.458 5.187  -1.795 -1.296 C7   LGM 7  
LGM C8   C8   C 0 1 Y N N 37.376 35.140 22.873 -7.336 -2.544 -0.299 C8   LGM 8  
LGM C9   C9   C 0 1 Y N N 37.400 26.759 14.929 3.367  -0.314 -1.773 C9   LGM 9  
LGM C10  C10  C 0 1 Y N N 35.303 32.757 17.702 -1.804 -0.299 0.511  C10  LGM 10 
LGM C11  C11  C 0 1 Y N N 35.858 30.885 19.175 -2.620 0.475  -1.619 C11  LGM 11 
LGM C12  C12  C 0 1 Y N N 37.091 28.300 13.087 4.935  0.249  -0.039 C12  LGM 12 
LGM C13  C13  C 0 1 Y N N 36.514 33.153 19.776 -3.819 -1.219 -0.413 C13  LGM 13 
LGM C14  C14  C 0 1 Y N N 37.157 34.085 20.696 -4.967 -2.154 -0.313 C14  LGM 14 
LGM C15  C15  C 0 1 Y N N 38.430 28.154 12.720 5.633  -0.929 -0.296 C15  LGM 15 
LGM C16  C16  C 0 1 Y N N 33.367 28.698 15.242 1.482  3.207  -0.179 C16  LGM 16 
LGM C17  C17  C 0 1 Y N N 36.728 34.232 22.027 -6.272 -1.670 -0.393 C17  LGM 17 
LGM C18  C18  C 0 1 Y N N 36.576 27.608 14.181 3.803  0.555  -0.779 C18  LGM 18 
LGM C19  C19  C 0 1 Y N N 35.262 31.381 18.001 -1.675 0.525  -0.601 C19  LGM 19 
LGM C20  C20  C 0 1 Y N N 34.736 28.768 15.360 1.754  1.871  -0.460 C20  LGM 20 
LGM C21  C21  C 0 1 Y N N 33.145 27.727 14.245 2.688  3.870  -0.087 C21  LGM 21 
LGM C22  C22  C 0 1 N N N 38.928 28.856 11.557 6.842  -1.263 0.490  C22  LGM 22 
LGM C23  C23  C 0 1 N N N 35.445 29.638 16.276 0.661  0.902  -0.633 C23  LGM 23 
LGM C24  C24  C 0 1 N N N 38.813 30.133 9.791  8.623  -2.343 1.232  C24  LGM 24 
LGM C25  C25  C 0 1 N N N 32.480 29.539 16.079 0.069  3.704  -0.017 C25  LGM 25 
LGM C26  C26  C 0 1 N N N 32.707 34.353 21.637 -6.576 2.540  1.911  C26  LGM 26 
LGM C27  C27  C 0 1 N N N 32.226 33.623 22.884 -7.197 1.371  2.703  C27  LGM 27 
LGM C28  C28  C 0 1 N N N 33.233 30.789 16.607 -0.861 2.828  -0.859 C28  LGM 28 
LGM C29  C29  C 0 1 N N N 33.910 35.142 22.112 -6.342 1.983  0.491  C29  LGM 29 
LGM C30  C30  C 0 1 N N N 33.457 33.471 23.770 -7.286 0.206  1.694  C30  LGM 30 
LGM C31  C31  C 0 1 N N N 31.862 27.248 13.709 2.864  5.339  0.201  C31  LGM 31 
LGM C32  C32  C 0 1 N N N 35.587 33.438 22.596 -6.520 -0.196 -0.582 C32  LGM 32 
LGM N33  N33  N 0 1 Y N N 34.289 27.209 13.766 3.659  3.006  -0.291 N33  LGM 33 
LGM N34  N34  N 0 1 N N N 40.134 28.803 11.088 7.352  -0.537 1.445  N34  LGM 34 
LGM N35  N35  N 0 1 Y N N 35.236 27.845 14.476 3.098  1.738  -0.525 N35  LGM 35 
LGM N36  N36  N 0 1 N N N 38.075 29.621 10.838 7.615  -2.397 0.339  N36  LGM 36 
LGM N37  N37  N 0 1 N N N 40.095 29.605 9.978  8.487  -1.199 1.933  N37  LGM 37 
LGM N38  N38  N 0 1 N N N 34.625 30.480 17.073 -0.594 1.405  -0.696 N38  LGM 38 
LGM N39  N39  N 0 1 N N N 34.514 34.282 23.140 -6.248 0.512  0.676  N39  LGM 39 
LGM O40  O40  O 0 1 N N N 36.657 29.656 16.324 0.875  -0.292 -0.716 O40  LGM 40 
LGM O41  O41  O 0 1 N N N 38.438 30.883 8.895  9.498  -3.178 1.380  O41  LGM 41 
LGM H1   H1   H 0 1 N N N 39.708 36.340 20.706 -5.646 -5.440 0.093  H1   LGM 42 
LGM H2   H2   H 0 1 N N N 38.925 36.625 23.040 -7.945 -4.578 -0.053 H2   LGM 43 
LGM H3   H3   H 0 1 N N N 39.375 25.938 15.134 3.719  -2.152 -2.803 H3   LGM 44 
LGM H4   H4   H 0 1 N N N 38.555 34.748 19.201 -3.736 -3.898 -0.076 H4   LGM 45 
LGM H5   H5   H 0 1 N N N 35.946 34.703 18.373 -2.968 -1.810 1.469  H5   LGM 46 
LGM H6   H6   H 0 1 N N N 36.934 31.400 20.969 -4.422 -0.431 -2.319 H6   LGM 47 
LGM H7   H7   H 0 1 N N N 40.294 27.161 13.176 5.726  -2.710 -1.497 H7   LGM 48 
LGM H8   H8   H 0 1 N N N 37.055 35.245 23.899 -8.347 -2.170 -0.362 H8   LGM 49 
LGM H9   H9   H 0 1 N N N 37.003 26.231 15.784 2.485  -0.074 -2.348 H9   LGM 50 
LGM H10  H10  H 0 1 N N N 34.859 33.126 16.789 -1.069 -0.258 1.301  H10  LGM 51 
LGM H11  H11  H 0 1 N N N 35.836 29.827 19.390 -2.518 1.115  -2.483 H11  LGM 52 
LGM H12  H12  H 0 1 N N N 36.449 28.955 12.518 5.275  0.923  0.734  H12  LGM 53 
LGM H25  H25  H 0 1 N N N 31.623 29.868 15.473 -0.222 3.643  1.032  H25  LGM 54 
LGM H25A H25A H 0 0 N N N 32.129 28.945 16.936 0.003  4.738  -0.356 H25A LGM 55 
LGM H26  H26  H 0 1 N N N 32.982 33.645 20.841 -7.265 3.384  1.878  H26  LGM 56 
LGM H26A H26A H 0 0 N N N 31.927 35.017 21.237 -5.629 2.841  2.360  H26A LGM 57 
LGM H27  H27  H 0 1 N N N 31.444 34.202 23.398 -6.555 1.098  3.541  H27  LGM 58 
LGM H27A H27A H 0 0 N N N 31.808 32.639 22.624 -8.191 1.641  3.059  H27A LGM 59 
LGM H28  H28  H 0 1 N N N 33.297 31.525 15.792 -1.892 3.028  -0.567 H28  LGM 60 
LGM H28A H28A H 0 0 N N N 32.667 31.200 17.456 -0.737 3.092  -1.909 H28A LGM 61 
LGM H29  H29  H 0 1 N N N 34.613 35.336 21.288 -7.181 2.232  -0.158 H29  LGM 62 
LGM H29A H29A H 0 0 N N N 33.612 36.115 22.529 -5.412 2.374  0.077  H29A LGM 63 
LGM H30  H30  H 0 1 N N N 33.248 33.830 24.789 -7.067 -0.741 2.187  H30  LGM 64 
LGM H30A H30A H 0 0 N N N 33.763 32.416 23.832 -8.273 0.176  1.234  H30A LGM 65 
LGM H31  H31  H 0 1 N N N 32.048 26.482 12.941 2.940  5.491  1.278  H31  LGM 66 
LGM H31A H31A H 0 0 N N N 31.264 26.813 14.523 3.773  5.697  -0.281 H31A LGM 67 
LGM H31B H31B H 0 0 N N N 31.314 28.090 13.262 2.007  5.890  -0.184 H31B LGM 68 
LGM H32  H32  H 0 1 N N N 35.164 32.817 21.793 -5.863 0.186  -1.363 H32  LGM 69 
LGM H32A H32A H 0 0 N N N 35.976 32.808 23.409 -7.559 -0.036 -0.871 H32A LGM 70 
LGM HN36 HN36 H 0 0 N N N 37.106 29.783 11.027 7.458  -3.110 -0.300 HN36 LGM 71 
LGM HN37 HN37 H 0 0 N N N 40.877 29.788 9.382  9.069  -0.891 2.646  HN37 LGM 72 
# 
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 
LGM C1  C2   DOUB Y N 1  
LGM C1  C4   SING Y N 2  
LGM C2  C8   SING Y N 3  
LGM C3  C7   DOUB Y N 4  
LGM C3  C9   SING Y N 5  
LGM C4  C14  DOUB Y N 6  
LGM C5  C10  DOUB Y N 7  
LGM C5  C13  SING Y N 8  
LGM C6  C11  SING Y N 9  
LGM C6  C13  DOUB Y N 10 
LGM C7  C15  SING Y N 11 
LGM C8  C17  DOUB Y N 12 
LGM C9  C18  DOUB Y N 13 
LGM C10 C19  SING Y N 14 
LGM C11 C19  DOUB Y N 15 
LGM C12 C15  DOUB Y N 16 
LGM C12 C18  SING Y N 17 
LGM C13 C14  SING Y N 18 
LGM C14 C17  SING Y N 19 
LGM C15 C22  SING N N 20 
LGM C16 C20  DOUB Y N 21 
LGM C16 C21  SING Y N 22 
LGM C16 C25  SING N N 23 
LGM C17 C32  SING N N 24 
LGM C18 N35  SING Y N 25 
LGM C19 N38  SING N N 26 
LGM C20 C23  SING N N 27 
LGM C20 N35  SING Y N 28 
LGM C21 C31  SING N N 29 
LGM C21 N33  DOUB Y N 30 
LGM C22 N34  DOUB N N 31 
LGM C22 N36  SING N N 32 
LGM C23 N38  SING N N 33 
LGM C23 O40  DOUB N N 34 
LGM C24 N36  SING N N 35 
LGM C24 N37  SING N N 36 
LGM C24 O41  DOUB N N 37 
LGM C25 C28  SING N N 38 
LGM C26 C27  SING N N 39 
LGM C26 C29  SING N N 40 
LGM C27 C30  SING N N 41 
LGM C28 N38  SING N N 42 
LGM C29 N39  SING N N 43 
LGM C30 N39  SING N N 44 
LGM C32 N39  SING N N 45 
LGM N33 N35  SING Y N 46 
LGM N34 N37  SING N N 47 
LGM C1  H1   SING N N 48 
LGM C2  H2   SING N N 49 
LGM C3  H3   SING N N 50 
LGM C4  H4   SING N N 51 
LGM C5  H5   SING N N 52 
LGM C6  H6   SING N N 53 
LGM C7  H7   SING N N 54 
LGM C8  H8   SING N N 55 
LGM C9  H9   SING N N 56 
LGM C10 H10  SING N N 57 
LGM C11 H11  SING N N 58 
LGM C12 H12  SING N N 59 
LGM C25 H25  SING N N 60 
LGM C25 H25A SING N N 61 
LGM C26 H26  SING N N 62 
LGM C26 H26A SING N N 63 
LGM C27 H27  SING N N 64 
LGM C27 H27A SING N N 65 
LGM C28 H28  SING N N 66 
LGM C28 H28A SING N N 67 
LGM C29 H29  SING N N 68 
LGM C29 H29A SING N N 69 
LGM C30 H30  SING N N 70 
LGM C30 H30A SING N N 71 
LGM C31 H31  SING N N 72 
LGM C31 H31A SING N N 73 
LGM C31 H31B SING N N 74 
LGM C32 H32  SING N N 75 
LGM C32 H32A SING N N 76 
LGM N36 HN36 SING N N 77 
LGM N37 HN37 SING N N 78 
# 
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 
LGM SMILES_CANONICAL CACTVS               3.352 "Cc1nn(c2cccc(c2)C3=NNC(=O)N3)c4C(=O)N(CCc14)c5ccc(cc5)c6ccccc6CN7CCCC7" 
LGM SMILES           CACTVS               3.352 "Cc1nn(c2cccc(c2)C3=NNC(=O)N3)c4C(=O)N(CCc14)c5ccc(cc5)c6ccccc6CN7CCCC7" 
LGM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1c2c(n(n1)c3cccc(c3)C4=NNC(=O)N4)C(=O)N(CC2)c5ccc(cc5)c6ccccc6CN7CCCC7" 
LGM SMILES           "OpenEye OEToolkits" 1.7.0 "Cc1c2c(n(n1)c3cccc(c3)C4=NNC(=O)N4)C(=O)N(CC2)c5ccc(cc5)c6ccccc6CN7CCCC7" 
LGM InChI            InChI                1.03  
"InChI=1S/C32H31N7O2/c1-21-27-15-18-38(25-13-11-22(12-14-25)28-10-3-2-7-24(28)20-37-16-4-5-17-37)31(40)29(27)39(36-21)26-9-6-8-23(19-26)30-33-32(41)35-34-30/h2-3,6-14,19H,4-5,15-18,20H2,1H3,(H2,33,34,35,41)" 
LGM InChIKey         InChI                1.03  DBOPERRYUICVTA-UHFFFAOYSA-N 
# 
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 
LGM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "3-methyl-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
LGM "Create component"     2009-12-17 RCSB 
LGM "Modify aromatic_flag" 2011-06-04 RCSB 
LGM "Modify descriptor"    2011-06-04 RCSB 
# 
