data_5SN
# 
_chem_comp.id                                    5SN 
_chem_comp.name                                  "1,5-dimethyl-[1,2,4]triazolo[4,3-a]quinoline" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H11 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-11-24 
_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                        197.236 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5SN 
_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        5EWV 
_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 
5SN CAA C1  C 0 1 N N N 5.473  -9.142  5.263 2.295  2.693  -0.001 CAA 5SN 1  
5SN CAJ C2  C 0 1 Y N N 6.298  -10.147 4.770 1.144  1.720  -0.001 CAJ 5SN 2  
5SN CAM C3  C 0 1 Y N N 7.374  -10.598 5.524 1.390  0.276  -0.000 CAM 5SN 3  
5SN CAE C4  C 0 1 Y N N 7.621  -10.041 6.781 2.693  -0.232 -0.001 CAE 5SN 4  
5SN CAC C5  C 0 1 Y N N 8.696  -10.487 7.542 2.895  -1.584 -0.000 CAC 5SN 5  
5SN CAD C6  C 0 1 Y N N 9.519  -11.489 7.040 1.817  -2.457 -0.000 CAD 5SN 6  
5SN CAF C7  C 0 1 Y N N 9.265  -12.039 5.788 0.524  -1.978 0.000  CAF 5SN 7  
5SN CAN C8  C 0 1 Y N N 8.191  -11.601 5.012 0.296  -0.607 0.001  CAN 5SN 8  
5SN NAO N1  N 0 1 Y N N 7.897  -12.092 3.793 -0.990 -0.100 0.000  NAO 5SN 9  
5SN CAK C9  C 0 1 Y N N 8.452  -13.035 3.023 -2.219 -0.683 -0.000 CAK 5SN 10 
5SN CAB C10 C 0 1 N N N 9.686  -13.920 3.277 -2.504 -2.162 0.001  CAB 5SN 11 
5SN NAH N2  N 0 1 Y N N 7.758  -13.142 1.896 -3.107 0.277  -0.002 NAH 5SN 12 
5SN NAI N3  N 0 1 Y N N 6.852  -12.357 1.918 -2.524 1.423  -0.002 NAI 5SN 13 
5SN CAL C11 C 0 1 Y N N 6.865  -11.666 3.061 -1.212 1.253  -0.001 CAL 5SN 14 
5SN CAG C12 C 0 1 Y N N 6.059  -10.707 3.520 -0.133 2.168  0.005  CAG 5SN 15 
5SN H1  H1  H 0 1 N N N 4.646  -9.592  5.832 2.572  2.927  -1.029 H1  5SN 16 
5SN H2  H2  H 0 1 N N N 6.055  -8.481  5.922 1.998  3.607  0.512  H2  5SN 17 
5SN H3  H3  H 0 1 N N N 5.066  -8.558  4.425 3.147  2.247  0.512  H3  5SN 18 
5SN H4  H4  H 0 1 N N N 6.976  -9.263  7.162 3.538  0.441  -0.002 H4  5SN 19 
5SN H5  H5  H 0 1 N N N 8.890  -10.059 8.514 3.901  -1.975 -0.001 H5  5SN 20 
5SN H6  H6  H 0 1 N N N 10.357 -11.841 7.623 1.992  -3.523 -0.001 H6  5SN 21 
5SN H7  H7  H 0 1 N N N 9.910  -12.818 5.410 -0.309 -2.666 0.001  H7  5SN 22 
5SN H8  H8  H 0 1 N N N 9.845  -14.584 2.415 -2.454 -2.541 1.022  H8  5SN 23 
5SN H9  H9  H 0 1 N N N 10.572 -13.283 3.417 -3.501 -2.340 -0.403 H9  5SN 24 
5SN H10 H10 H 0 1 N N N 9.523  -14.525 4.181 -1.765 -2.675 -0.614 H10 5SN 25 
5SN H11 H11 H 0 1 N N N 5.225  -10.367 2.924 -0.329 3.230  0.010  H11 5SN 26 
# 
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 
5SN NAH NAI SING Y N 1  
5SN NAH CAK DOUB Y N 2  
5SN NAI CAL DOUB Y N 3  
5SN CAK CAB SING N N 4  
5SN CAK NAO SING Y N 5  
5SN CAL CAG SING Y N 6  
5SN CAL NAO SING Y N 7  
5SN CAG CAJ DOUB Y N 8  
5SN NAO CAN SING Y N 9  
5SN CAJ CAA SING N N 10 
5SN CAJ CAM SING Y N 11 
5SN CAN CAM DOUB Y N 12 
5SN CAN CAF SING Y N 13 
5SN CAM CAE SING Y N 14 
5SN CAF CAD DOUB Y N 15 
5SN CAE CAC DOUB Y N 16 
5SN CAD CAC SING Y N 17 
5SN CAA H1  SING N N 18 
5SN CAA H2  SING N N 19 
5SN CAA H3  SING N N 20 
5SN CAE H4  SING N N 21 
5SN CAC H5  SING N N 22 
5SN CAD H6  SING N N 23 
5SN CAF H7  SING N N 24 
5SN CAB H8  SING N N 25 
5SN CAB H9  SING N N 26 
5SN CAB H10 SING N N 27 
5SN CAG H11 SING N N 28 
# 
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 
5SN InChI            InChI                1.03  "InChI=1S/C12H11N3/c1-8-7-12-14-13-9(2)15(12)11-6-4-3-5-10(8)11/h3-7H,1-2H3" 
5SN InChIKey         InChI                1.03  UZKVTJNMCRNIDU-UHFFFAOYSA-N                                                  
5SN SMILES_CANONICAL CACTVS               3.385 "Cc1cc2nnc(C)n2c3ccccc13"                                                    
5SN SMILES           CACTVS               3.385 "Cc1cc2nnc(C)n2c3ccccc13"                                                    
5SN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1cc2nnc(n2c3c1cccc3)C"                                                    
5SN SMILES           "OpenEye OEToolkits" 2.0.4 "Cc1cc2nnc(n2c3c1cccc3)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 
5SN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "1,5-dimethyl-[1,2,4]triazolo[4,3-a]quinoline" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
5SN "Create component" 2015-11-24 RCSB 
5SN "Initial release"  2016-11-02 RCSB 
# 
