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 #