data_SUY
# 
_chem_comp.id                                    SUY 
_chem_comp.name                                  "(1R,5S,6s)-3-[5-chloro-6-ethyl-2-(pyrimidin-5-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H18 Cl N7 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-08-21 
_chem_comp.pdbx_modified_date                    2013-02-08 
_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                        387.890 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SUY 
_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        4GFN 
_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 
SUY CL1 CL1 CL 0 0 N N N -10.316 -1.963 -11.554 2.852  2.812  0.138  CL1 SUY 1  
SUY C9  C9  C  0 1 Y N N -11.459 -3.137 -12.380 1.163  2.411  0.179  C9  SUY 2  
SUY C8  C8  C  0 1 Y N N -12.874 -3.251 -12.019 0.137  3.274  0.250  C8  SUY 3  
SUY C10 C10 C  0 1 N N N -13.639 -2.416 -11.016 0.268  4.775  0.309  C10 SUY 4  
SUY C11 C11 C  0 1 N N N -14.488 -3.333 -10.143 0.388  5.332  -1.111 C11 SUY 5  
SUY N7  N7  N  0 1 Y N N -13.359 -4.266 -12.783 -1.051 2.584  0.262  N7  SUY 6  
SUY C6  C6  C  0 1 Y N N -12.400 -4.809 -13.574 -0.811 1.239  0.197  C6  SUY 7  
SUY N1  N1  N  0 1 Y N N -12.471 -5.822 -14.457 -1.588 0.157  0.173  N1  SUY 8  
SUY C5  C5  C  0 1 Y N N -11.088 -4.134 -13.399 0.584  1.068  0.136  C5  SUY 9  
SUY C4  C4  C  0 1 Y N N -9.916  -4.636 -14.192 1.103  -0.234 0.061  C4  SUY 10 
SUY N13 N13 N  0 1 N N N -8.609  -4.113 -14.240 2.468  -0.449 0.000  N13 SUY 11 
SUY C17 C17 C  0 1 N N N -7.554  -4.777 -15.006 2.931  -1.265 1.152  C17 SUY 12 
SUY C16 C16 C  0 1 N N S -6.646  -3.609 -15.425 4.277  -1.863 0.689  C16 SUY 13 
SUY C18 C18 C  0 1 N N R -7.393  -2.470 -16.114 4.252  -3.183 -0.084 C18 SUY 14 
SUY N19 N19 N  0 1 N N N -6.445  -1.582 -16.775 5.499  -3.958 -0.140 N19 SUY 15 
SUY C15 C15 C  0 1 N N R -7.093  -2.388 -14.622 4.208  -1.860 -0.852 C15 SUY 16 
SUY C14 C14 C  0 1 N N N -8.281  -2.783 -13.744 2.826  -1.262 -1.191 C14 SUY 17 
SUY N3  N3  N  0 1 Y N N -10.175 -5.665 -15.025 0.253  -1.255 0.051  N3  SUY 18 
SUY C2  C2  C  0 1 Y N N -11.397 -6.241 -15.136 -1.058 -1.052 0.094  C2  SUY 19 
SUY S20 S20 S  0 1 N N N -11.632 -7.566 -16.143 -2.133 -2.448 0.079  S20 SUY 20 
SUY C21 C21 C  0 1 Y N N -10.306 -7.869 -17.164 -3.693 -1.633 -0.010 C21 SUY 21 
SUY C26 C26 C  0 1 Y N N -9.875  -9.176 -17.362 -4.315 -1.413 -1.236 C26 SUY 22 
SUY N25 N25 N  0 1 Y N N -8.824  -9.408 -18.173 -5.486 -0.798 -1.259 N25 SUY 23 
SUY C24 C24 C  0 1 Y N N -8.199  -8.390 -18.801 -6.062 -0.396 -0.144 C24 SUY 24 
SUY N23 N23 N  0 1 Y N N -8.602  -7.119 -18.633 -5.506 -0.586 1.036  N23 SUY 25 
SUY C22 C22 C  0 1 Y N N -9.642  -6.833 -17.830 -4.338 -1.198 1.145  C22 SUY 26 
SUY H1  H1  H  0 1 N N N -12.931 -1.859 -10.385 -0.613 5.198  0.792  H1  SUY 27 
SUY H2  H2  H  0 1 N N N -14.291 -1.708 -11.548 1.158  5.040  0.879  H2  SUY 28 
SUY H3  H3  H  0 1 N N N -15.046 -2.730 -9.412  1.269  4.908  -1.594 H3  SUY 29 
SUY H4  H4  H  0 1 N N N -15.195 -3.890 -10.775 -0.502 5.067  -1.682 H4  SUY 30 
SUY H5  H5  H  0 1 N N N -13.835 -4.041 -9.612  0.483  6.417  -1.069 H5  SUY 31 
SUY H6  H6  H  0 1 N N N -14.310 -4.575 -12.764 -1.931 2.990  0.309  H6  SUY 32 
SUY H7  H7  H  0 1 N N N -7.968  -5.292 -15.886 3.076  -0.636 2.030  H7  SUY 33 
SUY H8  H8  H  0 1 N N N -7.007  -5.499 -14.382 2.214  -2.058 1.367  H8  SUY 34 
SUY H9  H9  H  0 1 N N N -5.579  -3.782 -15.630 5.176  -1.557 1.225  H9  SUY 35 
SUY H10 H10 H  0 1 N N N -8.422  -2.609 -16.476 3.336  -3.772 -0.044 H10 SUY 36 
SUY H11 H11 H  0 1 N N N -6.941  -0.839 -17.224 5.374  -4.806 -0.672 H11 SUY 37 
SUY H12 H12 H  0 1 N N N -5.816  -1.201 -16.097 6.253  -3.403 -0.517 H12 SUY 38 
SUY H14 H14 H  0 1 N N N -6.346  -1.672 -14.248 5.061  -1.566 -1.464 H14 SUY 39 
SUY H15 H15 H  0 1 N N N -7.998  -2.813 -12.682 2.095  -2.055 -1.343 H15 SUY 40 
SUY H16 H16 H  0 1 N N N -9.124  -2.089 -13.879 2.893  -0.630 -2.076 H16 SUY 41 
SUY H17 H17 H  0 1 N N N -10.377 -9.997 -16.871 -3.849 -1.738 -2.154 H17 SUY 42 
SUY H18 H18 H  0 1 N N N -7.361  -8.600 -19.449 -7.016 0.107  -0.199 H18 SUY 43 
SUY H19 H19 H  0 1 N N N -9.963  -5.810 -17.700 -3.888 -1.351 2.115  H19 SUY 44 
# 
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 
SUY C24 N23 DOUB Y N 1  
SUY C24 N25 SING Y N 2  
SUY N23 C22 SING Y N 3  
SUY N25 C26 DOUB Y N 4  
SUY C22 C21 DOUB Y N 5  
SUY C26 C21 SING Y N 6  
SUY C21 S20 SING N N 7  
SUY N19 C18 SING N N 8  
SUY S20 C2  SING N N 9  
SUY C18 C16 SING N N 10 
SUY C18 C15 SING N N 11 
SUY C16 C17 SING N N 12 
SUY C16 C15 SING N N 13 
SUY C2  N3  DOUB Y N 14 
SUY C2  N1  SING Y N 15 
SUY N3  C4  SING Y N 16 
SUY C17 N13 SING N N 17 
SUY C15 C14 SING N N 18 
SUY N1  C6  DOUB Y N 19 
SUY N13 C4  SING N N 20 
SUY N13 C14 SING N N 21 
SUY C4  C5  DOUB Y N 22 
SUY C6  C5  SING Y N 23 
SUY C6  N7  SING Y N 24 
SUY C5  C9  SING Y N 25 
SUY N7  C8  SING Y N 26 
SUY C9  C8  DOUB Y N 27 
SUY C9  CL1 SING N N 28 
SUY C8  C10 SING N N 29 
SUY C10 C11 SING N N 30 
SUY C10 H1  SING N N 31 
SUY C10 H2  SING N N 32 
SUY C11 H3  SING N N 33 
SUY C11 H4  SING N N 34 
SUY C11 H5  SING N N 35 
SUY N7  H6  SING N N 36 
SUY C17 H7  SING N N 37 
SUY C17 H8  SING N N 38 
SUY C16 H9  SING N N 39 
SUY C18 H10 SING N N 40 
SUY N19 H11 SING N N 41 
SUY N19 H12 SING N N 42 
SUY C15 H14 SING N N 43 
SUY C14 H15 SING N N 44 
SUY C14 H16 SING N N 45 
SUY C26 H17 SING N N 46 
SUY C24 H18 SING N N 47 
SUY C22 H19 SING N N 48 
# 
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 
SUY SMILES           ACDLabs              12.01 "Clc3c2c(nc(Sc1cncnc1)nc2nc3CC)N5CC4C(N)C4C5"                                                                                                                     
SUY InChI            InChI                1.03  "InChI=1S/C17H18ClN7S/c1-2-11-13(18)12-15(22-11)23-17(26-8-3-20-7-21-4-8)24-16(12)25-5-9-10(6-25)14(9)19/h3-4,7,9-10,14H,2,5-6,19H2,1H3,(H,22,23,24)/t9-,10+,14+" 
SUY InChIKey         InChI                1.03  OOKWYXHTSPTWDS-MSRIBSCDSA-N                                                                                                                                       
SUY SMILES_CANONICAL CACTVS               3.370 "CCc1[nH]c2nc(Sc3cncnc3)nc(N4C[C@H]5[C@H](N)[C@H]5C4)c2c1Cl"                                                                                                      
SUY SMILES           CACTVS               3.370 "CCc1[nH]c2nc(Sc3cncnc3)nc(N4C[CH]5[CH](N)[CH]5C4)c2c1Cl"                                                                                                         
SUY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCc1c(c2c([nH]1)nc(nc2N3C[C@@H]4[C@H](C3)C4N)Sc5cncnc5)Cl"                                                                                                       
SUY SMILES           "OpenEye OEToolkits" 1.7.6 "CCc1c(c2c([nH]1)nc(nc2N3CC4C(C3)C4N)Sc5cncnc5)Cl"                                                                                                                
# 
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 
SUY "SYSTEMATIC NAME" ACDLabs              12.01 "(1R,5S,6s)-3-[5-chloro-6-ethyl-2-(pyrimidin-5-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine" 
SUY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1S,5R)-3-(5-chloranyl-6-ethyl-2-pyrimidin-5-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
SUY "Create component" 2012-08-21 RCSB 
SUY "Initial release"  2013-02-08 RCSB 
# 
