data_9YJ
# 
_chem_comp.id                                    9YJ 
_chem_comp.name                                  "1-tert-butyl-3-[(3-chlorophenyl)sulfanyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H16 Cl N5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-06-26 
_chem_comp.pdbx_modified_date                    2017-07-28 
_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                        333.839 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9YJ 
_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        5W9E 
_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 
9YJ C4  C1  C  0 1 Y N N -7.222  -18.668 93.862 2.881  -2.095 -0.257 C4  9YJ 1  
9YJ C5  C2  C  0 1 Y N N -7.127  -17.359 93.527 2.054  -0.970 -0.107 C5  9YJ 2  
9YJ C6  C3  C  0 1 Y N N -5.918  -16.782 93.397 2.650  0.307  -0.108 C6  9YJ 3  
9YJ N1  N1  N  0 1 Y N N -4.784  -17.501 93.552 3.972  0.395  -0.251 N1  9YJ 4  
9YJ N3  N2  N  0 1 Y N N -6.128  -19.440 93.992 4.190  -1.904 -0.388 N3  9YJ 5  
9YJ CAJ C4  C  0 1 N N N -5.622  -13.037 92.636 2.444  3.155  -1.199 CAJ 9YJ 6  
9YJ CAI C5  C  0 1 N N N -5.010  -14.435 92.822 1.813  2.665  0.106  CAI 9YJ 7  
9YJ CAK C6  C  0 1 N N N -3.995  -14.359 93.964 2.722  3.029  1.281  CAK 9YJ 8  
9YJ CAL C7  C  0 1 N N N -4.275  -14.816 91.528 0.448  3.331  0.293  CAL 9YJ 9  
9YJ NAH N3  N  0 1 Y N N -6.101  -15.479 93.123 1.644  1.211  0.051  NAH 9YJ 10 
9YJ NAG N4  N  0 1 Y N N -7.310  -15.267 93.048 0.423  0.535  0.153  NAG 9YJ 11 
9YJ C2  C8  C  0 1 Y N N -4.857  -18.856 93.870 4.706  -0.687 -0.388 C2  9YJ 12 
9YJ NAR N5  N  0 1 N N N -8.437  -19.205 93.970 2.348  -3.369 -0.262 NAR 9YJ 13 
9YJ CAF C9  C  0 1 Y N N -7.980  -16.341 93.439 0.620  -0.757 0.065  CAF 9YJ 14 
9YJ SAE S1  S  0 1 N N N -9.766  -16.428 93.291 -0.618 -2.008 0.140  SAE 9YJ 15 
9YJ CAD C10 C  0 1 Y N N -10.409 -16.609 94.898 -2.081 -1.096 0.505  CAD 9YJ 16 
9YJ CAC C11 C  0 1 Y N N -11.784 -16.425 95.046 -2.920 -0.686 -0.523 CAC 9YJ 17 
9YJ CAB C12 C  0 1 Y N N -12.394 -16.611 96.283 -4.067 0.029  -0.233 CAB 9YJ 18 
9YJ CL  CL1 CL 0 0 N N N -14.101 -16.362 96.430 -5.118 0.542  -1.517 CL  9YJ 19 
9YJ CAV C13 C  0 1 Y N N -11.620 -16.986 97.387 -4.379 0.335  1.080  CAV 9YJ 20 
9YJ CAU C14 C  0 1 Y N N -10.236 -17.162 97.249 -3.545 -0.072 2.105  CAU 9YJ 21 
9YJ CAT C15 C  0 1 Y N N -9.628  -16.982 95.999 -2.401 -0.791 1.823  CAT 9YJ 22 
9YJ H1  H1  H  0 1 N N N -6.154  -12.744 93.553 1.796  2.896  -2.036 H1  9YJ 23 
9YJ H2  H2  H  0 1 N N N -4.822  -12.311 92.429 2.570  4.237  -1.158 H2  9YJ 24 
9YJ H3  H3  H  0 1 N N N -6.328  -13.055 91.793 3.417  2.681  -1.332 H3  9YJ 25 
9YJ H4  H4  H  0 1 N N N -4.511  -14.087 94.896 2.848  4.111  1.322  H4  9YJ 26 
9YJ H5  H5  H  0 1 N N N -3.508  -15.338 94.087 2.272  2.680  2.210  H5  9YJ 27 
9YJ H6  H6  H  0 1 N N N -3.236  -13.598 93.730 3.695  2.555  1.148  H6  9YJ 28 
9YJ H7  H7  H  0 1 N N N -3.829  -15.815 91.640 -0.200 3.072  -0.545 H7  9YJ 29 
9YJ H8  H8  H  0 1 N N N -4.988  -14.825 90.690 -0.002 2.982  1.222  H8  9YJ 30 
9YJ H9  H9  H  0 1 N N N -3.482  -14.081 91.327 0.573  4.413  0.333  H9  9YJ 31 
9YJ H11 H11 H  0 1 N N N -3.961  -19.440 94.018 5.774  -0.578 -0.501 H11 9YJ 32 
9YJ H12 H12 H  0 1 N N N -8.354  -20.186 94.147 2.931  -4.139 -0.362 H12 9YJ 33 
9YJ H13 H13 H  0 1 N N N -8.927  -18.771 94.726 1.391  -3.495 -0.165 H13 9YJ 34 
9YJ H15 H15 H  0 1 N N N -12.380 -16.136 94.193 -2.677 -0.924 -1.548 H15 9YJ 35 
9YJ H16 H16 H  0 1 N N N -12.090 -17.140 98.347 -5.276 0.894  1.304  H16 9YJ 36 
9YJ H17 H17 H  0 1 N N N -9.638  -17.436 98.106 -3.792 0.169  3.129  H17 9YJ 37 
9YJ H18 H18 H  0 1 N N N -8.564  -17.130 95.886 -1.753 -1.112 2.625  H18 9YJ 38 
# 
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 
9YJ CAL CAI SING N N 1  
9YJ CAJ CAI SING N N 2  
9YJ CAI NAH SING N N 3  
9YJ CAI CAK SING N N 4  
9YJ NAG NAH SING Y N 5  
9YJ NAG CAF DOUB Y N 6  
9YJ NAH C6  SING Y N 7  
9YJ SAE CAF SING N N 8  
9YJ SAE CAD SING N N 9  
9YJ C6  C5  DOUB Y N 10 
9YJ C6  N1  SING Y N 11 
9YJ CAF C5  SING Y N 12 
9YJ C5  C4  SING Y N 13 
9YJ N1  C2  DOUB Y N 14 
9YJ C4  NAR SING N N 15 
9YJ C4  N3  DOUB Y N 16 
9YJ C2  N3  SING Y N 17 
9YJ CAD CAC DOUB Y N 18 
9YJ CAD CAT SING Y N 19 
9YJ CAC CAB SING Y N 20 
9YJ CAT CAU DOUB Y N 21 
9YJ CAB CL  SING N N 22 
9YJ CAB CAV DOUB Y N 23 
9YJ CAU CAV SING Y N 24 
9YJ CAJ H1  SING N N 25 
9YJ CAJ H2  SING N N 26 
9YJ CAJ H3  SING N N 27 
9YJ CAK H4  SING N N 28 
9YJ CAK H5  SING N N 29 
9YJ CAK H6  SING N N 30 
9YJ CAL H7  SING N N 31 
9YJ CAL H8  SING N N 32 
9YJ CAL H9  SING N N 33 
9YJ C2  H11 SING N N 34 
9YJ NAR H12 SING N N 35 
9YJ NAR H13 SING N N 36 
9YJ CAC H15 SING N N 37 
9YJ CAV H16 SING N N 38 
9YJ CAU H17 SING N N 39 
9YJ CAT H18 SING N N 40 
# 
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 
9YJ SMILES           ACDLabs              12.01 "c1(N)ncnc2c1c(nn2C(C)(C)C)Sc3cc(Cl)ccc3"                                                                           
9YJ InChI            InChI                1.03  "InChI=1S/C15H16ClN5S/c1-15(2,3)21-13-11(12(17)18-8-19-13)14(20-21)22-10-6-4-5-9(16)7-10/h4-8H,1-3H3,(H2,17,18,19)" 
9YJ InChIKey         InChI                1.03  PNPUVQZAAVTLKS-UHFFFAOYSA-N                                                                                         
9YJ SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)n1nc(Sc2cccc(Cl)c2)c3c(N)ncnc13"                                                                           
9YJ SMILES           CACTVS               3.385 "CC(C)(C)n1nc(Sc2cccc(Cl)c2)c3c(N)ncnc13"                                                                           
9YJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)n1c2c(c(ncn2)N)c(n1)Sc3cccc(c3)Cl"                                                                         
9YJ SMILES           "OpenEye OEToolkits" 2.0.6 "CC(C)(C)n1c2c(c(ncn2)N)c(n1)Sc3cccc(c3)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 
9YJ "SYSTEMATIC NAME" ACDLabs              12.01 "1-tert-butyl-3-[(3-chlorophenyl)sulfanyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine" 
9YJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-~{tert}-butyl-3-(3-chlorophenyl)sulfanyl-pyrazolo[3,4-d]pyrimidin-4-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 
9YJ "Create component" 2017-06-26 RCSB 
9YJ "Initial release"  2017-08-02 RCSB 
# 
