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 #