data_50O
# 
_chem_comp.id                                    50O 
_chem_comp.name                                  "N,N-dicyclopropyl-6-[(2S)-2,3-dihydroxypropyl]-1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H26 N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-07-08 
_chem_comp.pdbx_modified_date                    2015-08-21 
_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                        398.459 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     50O 
_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        5CF6 
_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 
50O C13 C1  C 0 1 N N N -7.553  -56.665 0.917  -7.553  -56.665 0.917  C13 50O 1  
50O C18 C2  C 0 1 N N N -12.049 -59.376 -4.519 -12.049 -59.376 -4.519 C18 50O 2  
50O C17 C3  C 0 1 N N N -10.082 -62.039 2.048  -10.082 -62.039 2.048  C17 50O 3  
50O C16 C4  C 0 1 N N S -10.511 -55.769 -2.034 -10.511 -55.769 -2.034 C16 50O 4  
50O C21 C5  C 0 1 N N N -10.550 -54.312 -2.414 -10.550 -54.312 -2.414 C21 50O 5  
50O C24 C6  C 0 1 N N N -9.050  -56.293 2.735  -9.050  -56.293 2.735  C24 50O 6  
50O C12 C7  C 0 1 Y N N -11.595 -62.586 0.111  -11.595 -62.586 0.111  C12 50O 7  
50O C27 C8  C 0 1 N N N -9.393  -57.232 3.833  -9.393  -57.232 3.833  C27 50O 8  
50O C1  C9  C 0 1 Y N N -9.891  -58.664 -1.082 -9.891  -58.664 -1.082 C1  50O 9  
50O C2  C10 C 0 1 Y N N -9.747  -59.510 0.028  -9.747  -59.510 0.028  C2  50O 10 
50O N3  N1  N 0 1 Y N N -9.164  -57.509 -0.848 -9.164  -57.509 -0.848 N3  50O 11 
50O N4  N2  N 0 1 Y N N -10.603 -58.887 -2.200 -10.603 -58.887 -2.200 N4  50O 12 
50O C5  C11 C 0 1 Y N N -8.539  -57.638 0.389  -8.539  -57.638 0.389  C5  50O 13 
50O C6  C12 C 0 1 Y N N -11.280 -60.951 -1.209 -11.280 -60.951 -1.209 C6  50O 14 
50O C7  C13 C 0 1 Y N N -10.486 -60.712 -0.087 -10.486 -60.712 -0.087 C7  50O 15 
50O N8  N3  N 0 1 Y N N -11.973 -62.143 -1.067 -11.973 -62.143 -1.067 N8  50O 16 
50O C9  C14 C 0 1 Y N N -8.884  -58.846 0.945  -8.884  -58.846 0.945  C9  50O 17 
50O C10 C15 C 0 1 Y N N -11.319 -60.014 -2.264 -11.319 -60.014 -2.264 C10 50O 18 
50O N11 N4  N 0 1 Y N N -10.691 -61.789 0.747  -10.691 -61.789 0.747  N11 50O 19 
50O C14 C16 C 0 1 N N N -9.124  -56.329 -1.733 -9.124  -56.329 -1.733 C14 50O 20 
50O N15 N5  N 0 1 N N N -12.084 -60.229 -3.348 -12.084 -60.229 -3.348 N15 50O 21 
50O N19 N6  N 0 1 N N N -7.672  -56.241 2.192  -7.672  -56.241 2.192  N19 50O 22 
50O O20 O1  O 0 1 N N N -6.546  -56.479 0.277  -6.546  -56.479 0.277  O20 50O 23 
50O O22 O2  O 0 1 N N N -11.680 -54.075 -3.255 -11.680 -54.075 -3.255 O22 50O 24 
50O O23 O3  O 0 1 N N N -11.123 -56.521 -3.086 -11.123 -56.521 -3.086 O23 50O 25 
50O C25 C17 C 0 1 N N N -6.579  -55.642 3.017  -6.579  -55.642 3.017  C25 50O 26 
50O C26 C18 C 0 1 N N N -9.317  -55.765 4.097  -9.317  -55.765 4.097  C26 50O 27 
50O C28 C19 C 0 1 N N N -5.156  -55.983 2.731  -5.156  -55.983 2.731  C28 50O 28 
50O C29 C20 C 0 1 N N N -5.817  -56.504 3.966  -5.817  -56.504 3.966  C29 50O 29 
50O H1  H1  H 0 1 N N N -12.760 -59.753 -5.269 -12.760 -59.753 -5.269 H1  50O 30 
50O H2  H2  H 0 1 N N N -12.327 -58.351 -4.234 -12.327 -58.350 -4.234 H2  50O 31 
50O H3  H3  H 0 1 N N N -11.034 -59.377 -4.943 -11.034 -59.377 -4.943 H3  50O 32 
50O H4  H4  H 0 1 N N N -10.459 -62.990 2.453  -10.459 -62.990 2.453  H4  50O 33 
50O H5  H5  H 0 1 N N N -8.989  -62.096 1.936  -8.989  -62.096 1.936  H5  50O 34 
50O H6  H6  H 0 1 N N N -10.338 -61.220 2.736  -10.338 -61.220 2.736  H6  50O 35 
50O H7  H7  H 0 1 N N N -11.116 -55.889 -1.123 -11.116 -55.889 -1.123 H7  50O 36 
50O H8  H8  H 0 1 N N N -9.628  -54.048 -2.953 -9.628  -54.048 -2.953 H8  50O 37 
50O H9  H9  H 0 1 N N N -10.632 -53.697 -1.506 -10.632 -53.697 -1.506 H9  50O 38 
50O H10 H10 H 0 1 N N N -9.850  -56.119 2.001  -9.850  -56.119 2.001  H10 50O 39 
50O H11 H11 H 0 1 N N N -11.969 -63.504 0.539  -11.969 -63.504 0.539  H11 50O 40 
50O H12 H12 H 0 1 N N N -10.368 -57.742 3.837  -10.368 -57.742 3.837  H12 50O 41 
50O H13 H13 H 0 1 N N N -8.625  -57.905 4.242  -8.625  -57.905 4.241  H13 50O 42 
50O H14 H14 H 0 1 N N N -8.559  -59.223 1.904  -8.559  -59.223 1.903  H14 50O 43 
50O H15 H15 H 0 1 N N N -8.648  -56.617 -2.682 -8.648  -56.617 -2.682 H15 50O 44 
50O H16 H16 H 0 1 N N N -8.526  -55.544 -1.246 -8.526  -55.544 -1.246 H16 50O 45 
50O H17 H17 H 0 1 N N N -13.030 -60.215 -3.025 -13.030 -60.215 -3.025 H17 50O 46 
50O H18 H18 H 0 1 N N N -11.708 -53.157 -3.497 -11.708 -53.157 -3.497 H18 50O 47 
50O H19 H19 H 0 1 N N N -11.109 -57.445 -2.865 -11.108 -57.445 -2.865 H19 50O 48 
50O H20 H20 H 0 1 N N N -6.757  -54.611 3.356  -6.757  -54.611 3.356  H20 50O 49 
50O H21 H21 H 0 1 N N N -8.493  -55.356 4.700  -8.493  -55.356 4.700  H21 50O 50 
50O H22 H22 H 0 1 N N N -10.235 -55.193 4.295  -10.235 -55.193 4.295  H22 50O 51 
50O H23 H23 H 0 1 N N N -4.910  -56.669 1.908  -4.910  -56.669 1.908  H23 50O 52 
50O H24 H24 H 0 1 N N N -4.379  -55.209 2.808  -4.378  -55.209 2.808  H24 50O 53 
50O H25 H25 H 0 1 N N N -6.057  -57.574 4.052  -6.057  -57.574 4.052  H25 50O 54 
50O H26 H26 H 0 1 N N N -5.526  -56.113 4.952  -5.526  -56.113 4.952  H26 50O 55 
# 
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 
50O C18 N15 SING N N 1  
50O N15 C10 SING N N 2  
50O O22 C21 SING N N 3  
50O O23 C16 SING N N 4  
50O C21 C16 SING N N 5  
50O C10 N4  DOUB Y N 6  
50O C10 C6  SING Y N 7  
50O N4  C1  SING Y N 8  
50O C16 C14 SING N N 9  
50O C14 N3  SING N N 10 
50O C6  N8  SING Y N 11 
50O C6  C7  DOUB Y N 12 
50O C1  N3  SING Y N 13 
50O C1  C2  DOUB Y N 14 
50O N8  C12 DOUB Y N 15 
50O N3  C5  SING Y N 16 
50O C7  C2  SING Y N 17 
50O C7  N11 SING Y N 18 
50O C2  C9  SING Y N 19 
50O C12 N11 SING Y N 20 
50O O20 C13 DOUB N N 21 
50O C5  C13 SING N N 22 
50O C5  C9  DOUB Y N 23 
50O N11 C17 SING N N 24 
50O C13 N19 SING N N 25 
50O N19 C24 SING N N 26 
50O N19 C25 SING N N 27 
50O C28 C25 SING N N 28 
50O C28 C29 SING N N 29 
50O C24 C27 SING N N 30 
50O C24 C26 SING N N 31 
50O C25 C29 SING N N 32 
50O C27 C26 SING N N 33 
50O C18 H1  SING N N 34 
50O C18 H2  SING N N 35 
50O C18 H3  SING N N 36 
50O C17 H4  SING N N 37 
50O C17 H5  SING N N 38 
50O C17 H6  SING N N 39 
50O C16 H7  SING N N 40 
50O C21 H8  SING N N 41 
50O C21 H9  SING N N 42 
50O C24 H10 SING N N 43 
50O C12 H11 SING N N 44 
50O C27 H12 SING N N 45 
50O C27 H13 SING N N 46 
50O C9  H14 SING N N 47 
50O C14 H15 SING N N 48 
50O C14 H16 SING N N 49 
50O N15 H17 SING N N 50 
50O O22 H18 SING N N 51 
50O O23 H19 SING N N 52 
50O C25 H20 SING N N 53 
50O C26 H21 SING N N 54 
50O C26 H22 SING N N 55 
50O C28 H23 SING N N 56 
50O C28 H24 SING N N 57 
50O C29 H25 SING N N 58 
50O C29 H26 SING N N 59 
# 
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 
50O SMILES           ACDLabs              12.01 "C(N(C1CC1)C2CC2)(c3n(c5c(c3)c4c(ncn4C)c(n5)NC)CC(CO)O)=O"                                                                                                               
50O InChI            InChI                1.03  "InChI=1S/C20H26N6O3/c1-21-18-16-17(24(2)10-22-16)14-7-15(25(19(14)23-18)8-13(28)9-27)20(29)26(11-3-4-11)12-5-6-12/h7,10-13,27-28H,3-6,8-9H2,1-2H3,(H,21,23)/t13-/m0/s1" 
50O InChIKey         InChI                1.03  FHJUPPRBBPCLDY-ZDUSSCGKSA-N                                                                                                                                              
50O SMILES_CANONICAL CACTVS               3.385 "CNc1nc2n(C[C@H](O)CO)c(cc2c3n(C)cnc13)C(=O)N(C4CC4)C5CC5"                                                                                                               
50O SMILES           CACTVS               3.385 "CNc1nc2n(C[CH](O)CO)c(cc2c3n(C)cnc13)C(=O)N(C4CC4)C5CC5"                                                                                                                
50O SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CNc1c2c(c3cc(n(c3n1)C[C@@H](CO)O)C(=O)N(C4CC4)C5CC5)n(cn2)C"                                                                                                            
50O SMILES           "OpenEye OEToolkits" 1.9.2 "CNc1c2c(c3cc(n(c3n1)CC(CO)O)C(=O)N(C4CC4)C5CC5)n(cn2)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 
50O "SYSTEMATIC NAME" ACDLabs 12.01 "N,N-dicyclopropyl-6-[(2S)-2,3-dihydroxypropyl]-1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-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 
50O "Create component" 2015-07-08 RCSB 
50O "Initial release"  2015-08-26 RCSB 
# 
