data_5SK
# 
_chem_comp.id                                    5SK 
_chem_comp.name                                  "~{N}-[(2~{R})-butan-2-yl]-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H17 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-11-21 
_chem_comp.pdbx_modified_date                    2016-10-28 
_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                        255.318 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5SK 
_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        5EWW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
5SK CAA C1  C 0 1 N N N 3.578  -6.185  2.985 4.474  -0.372 1.732  CAA 5SK 1  
5SK CAH C2  C 0 1 N N N 3.957  -7.666  3.091 4.613  0.037  0.264  CAH 5SK 2  
5SK CAR C3  C 0 1 N N R 5.478  -7.837  3.051 3.277  0.586  -0.241 CAR 5SK 3  
5SK CAC C4  C 0 1 N N N 6.070  -6.971  4.173 3.448  1.110  -1.669 CAC 5SK 4  
5SK NAL N1  N 0 1 N N N 5.802  -9.301  3.100 2.274  -0.482 -0.230 NAL 5SK 5  
5SK CAN C5  C 0 1 Y N N 6.722  -9.938  3.851 0.932  -0.169 -0.134 CAN 5SK 6  
5SK NAK N2  N 0 1 Y N N 7.038  -9.596  5.110 0.554  1.087  -0.053 NAK 5SK 7  
5SK CAO C6  C 0 1 Y N N 7.960  -10.277 5.799 -0.758 1.425  0.041  CAO 5SK 8  
5SK CAF C7  C 0 1 Y N N 8.269  -9.877  7.098 -1.126 2.774  0.126  CAF 5SK 9  
5SK CAD C8  C 0 1 Y N N 9.220  -10.576 7.831 -2.454 3.119  0.222  CAD 5SK 10 
5SK CAE C9  C 0 1 Y N N 9.854  -11.673 7.256 -3.435 2.138  0.237  CAE 5SK 11 
5SK CAG C10 C 0 1 Y N N 9.541  -12.064 5.959 -3.091 0.806  0.154  CAG 5SK 12 
5SK CAP C11 C 0 1 Y N N 8.588  -11.373 5.210 -1.756 0.436  0.056  CAP 5SK 13 
5SK NAS N3  N 0 1 Y N N 8.231  -11.689 3.948 -1.400 -0.900 -0.027 NAS 5SK 14 
5SK CAQ C12 C 0 1 Y N N 7.311  -10.995 3.278 -0.072 -1.235 -0.129 CAQ 5SK 15 
5SK NAJ N4  N 0 1 Y N N 7.176  -11.547 2.069 -0.014 -2.548 -0.199 NAJ 5SK 16 
5SK NAI N5  N 0 1 Y N N 7.914  -12.502 1.950 -1.207 -3.031 -0.153 NAI 5SK 17 
5SK CAM C13 C 0 1 Y N N 8.602  -12.645 3.080 -2.082 -2.061 -0.040 CAM 5SK 18 
5SK CAB C14 C 0 1 N N N 9.632  -13.768 3.253 -3.578 -2.217 0.045  CAB 5SK 19 
5SK H1  H1  H 0 1 N N N 2.483  -6.083  3.015 4.190  0.496  2.326  H1  5SK 20 
5SK H2  H2  H 0 1 N N N 4.021  -5.632  3.826 3.707  -1.141 1.823  H2  5SK 21 
5SK H3  H3  H 0 1 N N N 3.958  -5.776  2.037 5.425  -0.764 2.091  H3  5SK 22 
5SK H4  H4  H 0 1 N N N 3.572  -8.071  4.039 5.380  0.806  0.172  H4  5SK 23 
5SK H5  H5  H 0 1 N N N 3.509  -8.215  2.249 4.896  -0.832 -0.330 H5  5SK 24 
5SK H6  H6  H 0 1 N N N 5.838  -7.437  2.092 2.950  1.398  0.407  H6  5SK 25 
5SK H7  H7  H 0 1 N N N 7.166  -7.070  4.174 3.775  0.297  -2.317 H7  5SK 26 
5SK H8  H8  H 0 1 N N N 5.797  -5.919  4.006 2.496  1.501  -2.029 H8  5SK 27 
5SK H9  H9  H 0 1 N N N 5.671  -7.304  5.142 4.194  1.904  -1.677 H9  5SK 28 
5SK H10 H10 H 0 1 N N N 4.936  -9.740  3.341 2.553  -1.409 -0.290 H10 5SK 29 
5SK H11 H11 H 0 1 N N N 7.770  -9.025  7.534 -0.368 3.543  0.116  H11 5SK 30 
5SK H12 H12 H 0 1 N N N 9.465  -10.271 8.838 -2.735 4.160  0.288  H12 5SK 31 
5SK H13 H13 H 0 1 N N N 10.593 -12.223 7.820 -4.475 2.421  0.314  H13 5SK 32 
5SK H14 H14 H 0 1 N N N 10.043 -12.916 5.525 -3.861 0.048  0.166  H14 5SK 33 
5SK H15 H15 H 0 1 N N N 9.676  -14.371 2.334 -3.887 -2.197 1.091  H15 5SK 34 
5SK H16 H16 H 0 1 N N N 10.621 -13.330 3.452 -4.060 -1.400 -0.491 H16 5SK 35 
5SK H17 H17 H 0 1 N N N 9.338  -14.409 4.097 -3.871 -3.168 -0.401 H17 5SK 36 
# 
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 
5SK NAI NAJ SING Y N 1  
5SK NAI CAM DOUB Y N 2  
5SK NAJ CAQ DOUB Y N 3  
5SK CAA CAH SING N N 4  
5SK CAR CAH SING N N 5  
5SK CAR NAL SING N N 6  
5SK CAR CAC SING N N 7  
5SK CAM CAB SING N N 8  
5SK CAM NAS SING Y N 9  
5SK NAL CAN SING N N 10 
5SK CAQ CAN SING Y N 11 
5SK CAQ NAS SING Y N 12 
5SK CAN NAK DOUB Y N 13 
5SK NAS CAP SING Y N 14 
5SK NAK CAO SING Y N 15 
5SK CAP CAO DOUB Y N 16 
5SK CAP CAG SING Y N 17 
5SK CAO CAF SING Y N 18 
5SK CAG CAE DOUB Y N 19 
5SK CAF CAD DOUB Y N 20 
5SK CAE CAD SING Y N 21 
5SK CAA H1  SING N N 22 
5SK CAA H2  SING N N 23 
5SK CAA H3  SING N N 24 
5SK CAH H4  SING N N 25 
5SK CAH H5  SING N N 26 
5SK CAR H6  SING N N 27 
5SK CAC H7  SING N N 28 
5SK CAC H8  SING N N 29 
5SK CAC H9  SING N N 30 
5SK NAL H10 SING N N 31 
5SK CAF H11 SING N N 32 
5SK CAD H12 SING N N 33 
5SK CAE H13 SING N N 34 
5SK CAG H14 SING N N 35 
5SK CAB H15 SING N N 36 
5SK CAB H16 SING N N 37 
5SK CAB H17 SING N N 38 
# 
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 
5SK InChI            InChI                1.03  "InChI=1S/C14H17N5/c1-4-9(2)15-13-14-18-17-10(3)19(14)12-8-6-5-7-11(12)16-13/h5-9H,4H2,1-3H3,(H,15,16)/t9-/m1/s1" 
5SK InChIKey         InChI                1.03  NPOOPJOEQAWGNZ-SECBINFHSA-N                                                                                       
5SK SMILES_CANONICAL CACTVS               3.385 "CC[C@@H](C)Nc1nc2ccccc2n3c(C)nnc13"                                                                              
5SK SMILES           CACTVS               3.385 "CC[CH](C)Nc1nc2ccccc2n3c(C)nnc13"                                                                                
5SK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC[C@@H](C)Nc1c2nnc(n2c3ccccc3n1)C"                                                                              
5SK SMILES           "OpenEye OEToolkits" 2.0.4 "CCC(C)Nc1c2nnc(n2c3ccccc3n1)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 
5SK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[(2~{R})-butan-2-yl]-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-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 
5SK "Create component" 2015-11-21 EBI  
5SK "Initial release"  2016-11-02 RCSB 
# 
