data_9XV # _chem_comp.id 9XV _chem_comp.name "1-tert-butyl-3-[(3-chlorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H18 Cl N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-23 _chem_comp.pdbx_modified_date 2017-07-14 _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 315.801 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9XV _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 5W8R _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 9XV C4 C1 C 0 1 Y N N -8.770 -18.922 94.971 -1.638 2.421 -0.132 C4 9XV 1 9XV C5 C2 C 0 1 Y N N -8.715 -17.573 94.768 -1.429 1.047 -0.355 C5 9XV 2 9XV C6 C3 C 0 1 Y N N -7.514 -16.975 94.616 -2.384 0.138 0.140 C6 9XV 3 9XV N1 N1 N 0 1 Y N N -6.369 -17.690 94.652 -3.442 0.612 0.796 N1 9XV 4 9XV N3 N2 N 0 1 Y N N -7.659 -19.684 94.974 -2.725 2.795 0.533 N3 9XV 5 9XV CAJ C4 C 0 1 N N N -5.967 -14.933 92.787 -1.817 -3.536 -0.460 CAJ 9XV 6 9XV CAI C5 C 0 1 N N N -6.653 -14.588 94.122 -2.630 -2.369 0.102 CAI 9XV 7 9XV CAK C6 C 0 1 N N N -7.308 -13.201 93.982 -4.023 -2.365 -0.532 CAK 9XV 8 9XV CAL C7 C 0 1 N N N -5.579 -14.515 95.210 -2.761 -2.522 1.618 CAL 9XV 9 9XV NAH N3 N 0 1 Y N N -7.710 -15.654 94.442 -1.951 -1.108 -0.205 NAH 9XV 10 9XV NAG N4 N 0 1 Y N N -8.934 -15.439 94.451 -0.744 -0.974 -0.904 NAG 9XV 11 9XV C2 C8 C 0 1 Y N N -6.407 -19.065 94.857 -3.594 1.905 0.979 C2 9XV 12 9XV NAR N5 N 0 1 N N N -9.963 -19.508 95.111 -0.732 3.358 -0.590 NAR 9XV 13 9XV CAF C9 C 0 1 Y N N -9.590 -16.544 94.780 -0.428 0.286 -0.998 CAF 9XV 14 9XV CAE C10 C 0 1 N N N -11.144 -16.581 94.743 0.798 0.838 -1.677 CAE 9XV 15 9XV CAD C11 C 0 1 Y N N -11.771 -16.689 96.006 1.962 0.803 -0.720 CAD 9XV 16 9XV CAC C12 C 0 1 Y N N -13.141 -16.393 96.092 2.777 -0.311 -0.665 CAC 9XV 17 9XV CAB C13 C 0 1 Y N N -13.844 -16.584 97.284 3.846 -0.343 0.213 CAB 9XV 18 9XV CL CL1 CL 0 0 N N N -15.552 -16.195 97.373 4.871 -1.743 0.283 CL 9XV 19 9XV CAV C14 C 0 1 Y N N -13.176 -17.055 98.414 4.097 0.740 1.036 CAV 9XV 20 9XV CAU C15 C 0 1 Y N N -11.806 -17.339 98.352 3.281 1.854 0.979 CAU 9XV 21 9XV CAT C16 C 0 1 Y N N -11.112 -17.184 97.143 2.217 1.888 0.098 CAT 9XV 22 9XV H1 H1 H 0 1 N N N -5.491 -15.922 92.863 -0.825 -3.539 -0.009 H1 9XV 23 9XV H2 H2 H 0 1 N N N -6.717 -14.948 91.983 -2.322 -4.475 -0.232 H2 9XV 24 9XV H3 H3 H 0 1 N N N -5.203 -14.175 92.561 -1.724 -3.427 -1.541 H3 9XV 25 9XV H4 H4 H 0 1 N N N -7.805 -12.933 94.926 -4.528 -3.304 -0.304 H4 9XV 26 9XV H5 H5 H 0 1 N N N -6.536 -12.453 93.749 -4.602 -1.533 -0.132 H5 9XV 27 9XV H6 H6 H 0 1 N N N -8.050 -13.226 93.171 -3.930 -2.256 -1.613 H6 9XV 28 9XV H7 H7 H 0 1 N N N -6.049 -14.269 96.174 -1.769 -2.524 2.070 H7 9XV 29 9XV H8 H8 H 0 1 N N N -5.069 -15.487 95.288 -3.341 -1.690 2.019 H8 9XV 30 9XV H9 H9 H 0 1 N N N -4.846 -13.737 94.950 -3.266 -3.460 1.847 H9 9XV 31 9XV H10 H10 H 0 1 N N N -5.496 -19.641 94.924 -4.464 2.254 1.515 H10 9XV 32 9XV H11 H11 H 0 1 N N N -9.841 -20.496 95.204 -0.923 4.304 -0.495 H11 9XV 33 9XV H12 H12 H 0 1 N N N -10.416 -19.150 95.928 0.096 3.070 -1.005 H12 9XV 34 9XV H13 H13 H 0 1 N N N -11.496 -15.654 94.266 1.030 0.234 -2.555 H13 9XV 35 9XV H14 H14 H 0 1 N N N -11.450 -17.445 94.135 0.611 1.867 -1.984 H14 9XV 36 9XV H15 H15 H 0 1 N N N -13.659 -16.012 95.224 2.580 -1.157 -1.307 H15 9XV 37 9XV H16 H16 H 0 1 N N N -13.716 -17.201 99.338 4.931 0.716 1.722 H16 9XV 38 9XV H17 H17 H 0 1 N N N -11.284 -17.677 99.235 3.477 2.700 1.622 H17 9XV 39 9XV H18 H18 H 0 1 N N N -10.066 -17.447 97.086 1.582 2.760 0.051 H18 9XV 40 # 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 9XV CAJ CAI SING N N 1 9XV CAK CAI SING N N 2 9XV CAI NAH SING N N 3 9XV CAI CAL SING N N 4 9XV NAH NAG SING Y N 5 9XV NAH C6 SING Y N 6 9XV NAG CAF DOUB Y N 7 9XV C6 N1 DOUB Y N 8 9XV C6 C5 SING Y N 9 9XV N1 C2 SING Y N 10 9XV CAE CAF SING N N 11 9XV CAE CAD SING N N 12 9XV C5 CAF SING Y N 13 9XV C5 C4 DOUB Y N 14 9XV C2 N3 DOUB Y N 15 9XV C4 N3 SING Y N 16 9XV C4 NAR SING N N 17 9XV CAD CAC DOUB Y N 18 9XV CAD CAT SING Y N 19 9XV CAC CAB SING Y N 20 9XV CAT CAU DOUB Y N 21 9XV CAB CL SING N N 22 9XV CAB CAV DOUB Y N 23 9XV CAU CAV SING Y N 24 9XV CAJ H1 SING N N 25 9XV CAJ H2 SING N N 26 9XV CAJ H3 SING N N 27 9XV CAK H4 SING N N 28 9XV CAK H5 SING N N 29 9XV CAK H6 SING N N 30 9XV CAL H7 SING N N 31 9XV CAL H8 SING N N 32 9XV CAL H9 SING N N 33 9XV C2 H10 SING N N 34 9XV NAR H11 SING N N 35 9XV NAR H12 SING N N 36 9XV CAE H13 SING N N 37 9XV CAE H14 SING N N 38 9XV CAC H15 SING N N 39 9XV CAV H16 SING N N 40 9XV CAU H17 SING N N 41 9XV CAT H18 SING N N 42 # 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 9XV SMILES ACDLabs 12.01 "c1(ncnc2c1c(nn2C(C)(C)C)Cc3cc(Cl)ccc3)N" 9XV InChI InChI 1.03 "InChI=1S/C16H18ClN5/c1-16(2,3)22-15-13(14(18)19-9-20-15)12(21-22)8-10-5-4-6-11(17)7-10/h4-7,9H,8H2,1-3H3,(H2,18,19,20)" 9XV InChIKey InChI 1.03 VYDBKDXQXXHCLQ-UHFFFAOYSA-N 9XV SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)n1nc(Cc2cccc(Cl)c2)c3c(N)ncnc13" 9XV SMILES CACTVS 3.385 "CC(C)(C)n1nc(Cc2cccc(Cl)c2)c3c(N)ncnc13" 9XV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)n1c2c(c(n1)Cc3cccc(c3)Cl)c(ncn2)N" 9XV SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)n1c2c(c(n1)Cc3cccc(c3)Cl)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 9XV "SYSTEMATIC NAME" ACDLabs 12.01 "1-tert-butyl-3-[(3-chlorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine" 9XV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-~{tert}-butyl-3-[(3-chlorophenyl)methyl]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 9XV "Create component" 2017-06-23 RCSB 9XV "Initial release" 2017-07-19 RCSB #