data_9YG # _chem_comp.id 9YG _chem_comp.name "1-tert-butyl-3-[(1H-indol-3-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H20 N6" _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 320.392 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9YG _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 5W9R _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 9YG C4 C1 C 0 1 Y N N -7.338 -18.907 94.849 -1.602 2.466 -0.079 C4 9YG 1 9YG C5 C2 C 0 1 Y N N -7.327 -17.578 94.555 -1.398 1.096 -0.331 C5 9YG 2 9YG C6 C3 C 0 1 Y N N -6.149 -16.950 94.366 -2.345 0.178 0.165 C6 9YG 3 9YG N1 N1 N 0 1 Y N N -4.980 -17.629 94.423 -3.391 0.641 0.849 N1 9YG 4 9YG N3 N2 N 0 1 Y N N -6.204 -19.632 94.896 -2.677 2.828 0.613 N3 9YG 5 9YG CAA C4 C 0 1 N N N -4.680 -14.848 92.491 -1.791 -3.485 -0.511 CAA 9YG 6 9YG CAB C5 C 0 1 N N N -5.372 -14.546 93.828 -2.593 -2.327 0.086 CAB 9YG 7 9YG CAC C6 C 0 1 N N N -6.055 -13.173 93.727 -3.997 -2.312 -0.522 CAC 9YG 8 9YG CAD C7 C 0 1 N N N -4.311 -14.463 94.924 -2.696 -2.507 1.602 CAD 9YG 9 9YG NAE N3 N 0 1 Y N N -6.396 -15.646 94.146 -1.919 -1.061 -0.210 NAE 9YG 10 9YG NAX N4 N 0 1 Y N N -7.617 -15.472 94.157 -0.725 -0.915 -0.928 NAX 9YG 11 9YG C2 C8 C 0 1 Y N N -4.971 -18.998 94.699 -3.538 1.931 1.058 C2 9YG 12 9YG NAK N5 N 0 1 N N N -8.514 -19.510 95.033 -0.704 3.410 -0.536 NAK 9YG 13 9YG CAM C9 C 0 1 Y N N -8.229 -16.586 94.530 -0.410 0.346 -1.005 CAM 9YG 14 9YG CAN C10 C 0 1 N N N -9.768 -16.694 94.519 0.803 0.910 -1.698 CAN 9YG 15 9YG CAO C11 C 0 1 Y N N -10.385 -16.877 95.920 1.953 0.974 -0.725 CAO 9YG 16 9YG CAS C12 C 0 1 Y N N -11.671 -16.683 96.214 2.823 -0.137 -0.331 CAS 9YG 17 9YG CAT C13 C 0 1 Y N N -12.716 -16.241 95.488 2.887 -1.489 -0.675 CAT 9YG 18 9YG CAU C14 C 0 1 Y N N -13.984 -16.128 96.070 3.845 -2.286 -0.116 CAU 9YG 19 9YG CAV C15 C 0 1 Y N N -14.141 -16.479 97.412 4.755 -1.763 0.793 CAV 9YG 20 9YG CAW C16 C 0 1 Y N N -13.023 -16.943 98.112 4.709 -0.433 1.147 CAW 9YG 21 9YG CAR C17 C 0 1 Y N N -11.827 -17.027 97.509 3.743 0.398 0.589 CAR 9YG 22 9YG NAQ N6 N 0 1 Y N N -10.644 -17.426 97.972 3.442 1.734 0.734 NAQ 9YG 23 9YG CAP C18 C 0 1 Y N N -9.747 -17.334 96.990 2.377 2.060 -0.060 CAP 9YG 24 9YG H1 H1 H 0 1 N N N -4.185 -15.829 92.547 -0.791 -3.496 -0.078 H1 9YG 25 9YG H2 H2 H 0 1 N N N -5.429 -14.860 91.685 -2.293 -4.427 -0.291 H2 9YG 26 9YG H3 H3 H 0 1 N N N -3.930 -14.071 92.283 -1.718 -3.356 -1.591 H3 9YG 27 9YG H4 H4 H 0 1 N N N -6.556 -12.941 94.678 -4.499 -3.254 -0.301 H4 9YG 28 9YG H5 H5 H 0 1 N N N -5.299 -12.403 93.514 -4.569 -1.487 -0.096 H5 9YG 29 9YG H6 H6 H 0 1 N N N -6.798 -13.192 92.916 -3.924 -2.184 -1.602 H6 9YG 30 9YG H7 H7 H 0 1 N N N -4.795 -14.247 95.888 -1.696 -2.518 2.036 H7 9YG 31 9YG H8 H8 H 0 1 N N N -3.776 -15.422 94.989 -3.268 -1.683 2.028 H8 9YG 32 9YG H9 H9 H 0 1 N N N -3.598 -13.661 94.684 -3.198 -3.450 1.823 H9 9YG 33 9YG H10 H10 H 0 1 N N N -4.044 -19.549 94.759 -4.398 2.270 1.616 H10 9YG 34 9YG H11 H11 H 0 1 N N N -8.367 -20.487 95.191 -0.905 4.355 -0.447 H11 9YG 35 9YG H12 H12 H 0 1 N N N -8.973 -19.110 95.826 0.129 3.129 -0.947 H12 9YG 36 9YG H13 H13 H 0 1 N N N -10.178 -15.774 94.076 1.073 0.270 -2.538 H13 9YG 37 9YG H14 H14 H 0 1 N N N -10.051 -17.557 93.899 0.580 1.913 -2.063 H14 9YG 38 9YG H15 H15 H 0 1 N N N -12.575 -15.972 94.452 2.182 -1.902 -1.381 H15 9YG 39 9YG H16 H16 H 0 1 N N N -14.825 -15.776 95.492 3.895 -3.332 -0.382 H16 9YG 40 9YG H17 H17 H 0 1 N N N -15.102 -16.394 97.897 5.506 -2.406 1.227 H17 9YG 41 9YG H18 H18 H 0 1 N N N -13.123 -17.236 99.147 5.421 -0.036 1.856 H18 9YG 42 9YG H19 H19 H 0 1 N N N -10.459 -17.742 98.902 3.918 2.352 1.311 H19 9YG 43 9YG H20 H20 H 0 1 N N N -8.698 -17.584 97.053 1.941 3.045 -0.139 H20 9YG 44 # 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 9YG CAA CAB SING N N 1 9YG CAC CAB SING N N 2 9YG CAB NAE SING N N 3 9YG CAB CAD SING N N 4 9YG NAE NAX SING Y N 5 9YG NAE C6 SING Y N 6 9YG NAX CAM DOUB Y N 7 9YG C6 N1 DOUB Y N 8 9YG C6 C5 SING Y N 9 9YG N1 C2 SING Y N 10 9YG CAN CAM SING N N 11 9YG CAN CAO SING N N 12 9YG CAM C5 SING Y N 13 9YG C5 C4 DOUB Y N 14 9YG C2 N3 DOUB Y N 15 9YG C4 N3 SING Y N 16 9YG C4 NAK SING N N 17 9YG CAT CAU DOUB Y N 18 9YG CAT CAS SING Y N 19 9YG CAO CAS SING Y N 20 9YG CAO CAP DOUB Y N 21 9YG CAU CAV SING Y N 22 9YG CAS CAR DOUB Y N 23 9YG CAP NAQ SING Y N 24 9YG CAV CAW DOUB Y N 25 9YG CAR NAQ SING Y N 26 9YG CAR CAW SING Y N 27 9YG CAA H1 SING N N 28 9YG CAA H2 SING N N 29 9YG CAA H3 SING N N 30 9YG CAC H4 SING N N 31 9YG CAC H5 SING N N 32 9YG CAC H6 SING N N 33 9YG CAD H7 SING N N 34 9YG CAD H8 SING N N 35 9YG CAD H9 SING N N 36 9YG C2 H10 SING N N 37 9YG NAK H11 SING N N 38 9YG NAK H12 SING N N 39 9YG CAN H13 SING N N 40 9YG CAN H14 SING N N 41 9YG CAT H15 SING N N 42 9YG CAU H16 SING N N 43 9YG CAV H17 SING N N 44 9YG CAW H18 SING N N 45 9YG NAQ H19 SING N N 46 9YG CAP H20 SING N N 47 # 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 9YG SMILES ACDLabs 12.01 "c1(ncnc2c1c(nn2C(C)(C)C)Cc4c3c(cccc3)nc4)N" 9YG InChI InChI 1.03 "InChI=1S/C18H20N6/c1-18(2,3)24-17-15(16(19)21-10-22-17)14(23-24)8-11-9-20-13-7-5-4-6-12(11)13/h4-7,9-10,20H,8H2,1-3H3,(H2,19,21,22)" 9YG InChIKey InChI 1.03 WCMDCDJLTSDNJF-UHFFFAOYSA-N 9YG SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)n1nc(Cc2c[nH]c3ccccc23)c4c(N)ncnc14" 9YG SMILES CACTVS 3.385 "CC(C)(C)n1nc(Cc2c[nH]c3ccccc23)c4c(N)ncnc14" 9YG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)n1c2c(c(n1)Cc3c[nH]c4c3cccc4)c(ncn2)N" 9YG SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)n1c2c(c(n1)Cc3c[nH]c4c3cccc4)c(ncn2)N" # 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 9YG "SYSTEMATIC NAME" ACDLabs 12.01 "1-tert-butyl-3-[(1H-indol-3-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine" 9YG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-~{tert}-butyl-3-(1~{H}-indol-3-ylmethyl)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 9YG "Create component" 2017-06-26 RCSB 9YG "Initial release" 2017-08-02 RCSB #