data_V68 # _chem_comp.id V68 _chem_comp.name "1-[(1-methylpiperidin-4-yl)methyl]-3-[6-(2-methylpropoxy)naphthalen-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H32 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-04 _chem_comp.pdbx_modified_date 2014-03-18 _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 444.572 _chem_comp.one_letter_code ? _chem_comp.three_letter_code V68 _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 4JBV _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 V68 CAL CAL C 0 1 N N N 17.705 18.757 62.128 -4.726 -1.700 0.128 CAL V68 1 V68 CAN CAN C 0 1 N N N 18.366 20.020 61.572 -5.584 -2.466 -0.881 CAN V68 2 V68 NBF NBF N 0 1 N N N 19.564 19.656 60.806 -6.928 -2.671 -0.326 NBF V68 3 V68 CAC CAC C 0 1 N N N 20.335 20.870 60.483 -7.738 -3.522 -1.208 CAC V68 4 V68 CAO CAO C 0 1 N N N 19.108 18.980 59.586 -7.599 -1.390 -0.069 CAO V68 5 V68 CAM CAM C 0 1 N N N 18.452 17.639 59.939 -6.800 -0.593 0.965 CAM V68 6 V68 CBE CBE C 0 1 N N N 17.404 17.681 61.074 -5.383 -0.352 0.433 CBE V68 7 V68 CAQ CAQ C 0 1 N N N 17.519 16.334 61.774 -4.562 0.392 1.488 CAQ V68 8 V68 NBG NBG N 0 1 Y N N 16.298 15.590 62.140 -3.247 0.728 0.935 NBG V68 9 V68 NAT NAT N 0 1 Y N N 15.170 16.011 62.441 -2.110 -0.084 1.005 NAT V68 10 V68 C4 C4 C 0 1 Y N N 16.378 14.277 62.214 -2.943 1.877 0.269 C4 V68 11 V68 N3 N3 N 0 1 Y N N 17.393 13.438 61.984 -3.631 2.966 -0.078 N3 V68 12 V68 C2 C2 C 0 1 Y N N 17.209 12.132 62.124 -3.051 3.943 -0.739 C2 V68 13 V68 N1 N1 N 0 1 Y N N 16.035 11.624 62.485 -1.779 3.909 -1.094 N1 V68 14 V68 C6 C6 C 0 1 Y N N 14.976 12.419 62.735 -1.010 2.866 -0.794 C6 V68 15 V68 NAD NAD N 0 1 N N N 13.823 11.841 63.081 0.319 2.836 -1.168 NAD V68 16 V68 C5 C5 C 0 1 Y N N 15.132 13.806 62.599 -1.584 1.796 -0.088 C5 V68 17 V68 CAY CAY C 0 1 Y N N 14.375 14.973 62.743 -1.101 0.510 0.413 CAY V68 18 V68 CAW CAW C 0 1 Y N N 13.023 15.007 63.118 0.275 -0.025 0.275 CAW V68 19 V68 CAK CAK C 0 1 Y N N 12.558 14.285 64.219 1.358 0.798 0.520 CAK V68 20 V68 CAF CAF C 0 1 Y N N 12.126 15.794 62.390 0.466 -1.366 -0.098 CAF V68 21 V68 CAH CAH C 0 1 Y N N 10.778 15.856 62.749 1.716 -1.880 -0.230 CAH V68 22 V68 CAZ CAZ C 0 1 Y N N 10.315 15.124 63.835 2.840 -1.067 0.007 CAZ V68 23 V68 CAJ CAJ C 0 1 Y N N 8.966 15.181 64.192 4.141 -1.578 -0.123 CAJ V68 24 V68 CBA CBA C 0 1 Y N N 11.207 14.345 64.576 2.658 0.287 0.388 CBA V68 25 V68 CAG CAG C 0 1 Y N N 10.735 13.622 65.664 3.783 1.095 0.630 CAG V68 26 V68 CAE CAE C 0 1 Y N N 9.390 13.668 66.014 5.033 0.576 0.497 CAE V68 27 V68 CAV CAV C 0 1 Y N N 8.495 14.444 65.280 5.220 -0.757 0.116 CAV V68 28 V68 OAU OAU O 0 1 N N N 7.175 14.456 65.656 6.480 -1.249 -0.009 OAU V68 29 V68 CAP CAP C 0 1 N N N 6.242 14.959 64.674 7.557 -0.348 0.252 CAP V68 30 V68 CBD CBD C 0 1 N N N 4.839 14.420 65.006 8.889 -1.077 0.062 CBD V68 31 V68 CAB CAB C 0 1 N N N 4.553 14.479 66.515 9.045 -1.479 -1.406 CAB V68 32 V68 CAA CAA C 0 1 N N N 3.753 15.153 64.207 10.039 -0.150 0.461 CAA V68 33 V68 H1 H1 H 0 1 N N N 16.757 19.046 62.605 -4.641 -2.280 1.048 H1 V68 34 V68 H2 H2 H 0 1 N N N 18.376 18.321 62.882 -3.733 -1.535 -0.290 H2 V68 35 V68 H3 H3 H 0 1 N N N 18.651 20.680 62.404 -5.657 -1.892 -1.805 H3 V68 36 V68 H4 H4 H 0 1 N N N 17.657 20.544 60.914 -5.126 -3.432 -1.089 H4 V68 37 V68 H6 H6 H 0 1 N N N 20.663 21.355 61.414 -7.254 -4.492 -1.321 H6 V68 38 V68 H7 H7 H 0 1 N N N 21.215 20.596 59.882 -8.728 -3.658 -0.773 H7 V68 39 V68 H8 H8 H 0 1 N N N 19.702 21.565 59.911 -7.832 -3.047 -2.184 H8 V68 40 V68 H9 H9 H 0 1 N N N 19.969 18.801 58.926 -7.662 -0.822 -0.997 H9 V68 41 V68 H10 H10 H 0 1 N N N 18.376 19.618 59.069 -8.603 -1.576 0.312 H10 V68 42 V68 H11 H11 H 0 1 N N N 17.955 17.258 59.035 -7.289 0.364 1.143 H11 V68 43 V68 H12 H12 H 0 1 N N N 19.248 16.943 60.241 -6.748 -1.155 1.897 H12 V68 44 V68 H13 H13 H 0 1 N N N 16.395 17.819 60.659 -5.433 0.245 -0.478 H13 V68 45 V68 H14 H14 H 0 1 N N N 18.104 15.680 61.111 -5.080 1.308 1.773 H14 V68 46 V68 H15 H15 H 0 1 N N N 18.078 16.506 62.706 -4.436 -0.243 2.365 H15 V68 47 V68 H16 H16 H 0 1 N N N 18.036 11.463 61.940 -3.639 4.810 -1.003 H16 V68 48 V68 H17 H17 H 0 1 N N N 13.940 10.848 63.100 0.768 3.655 -1.430 H17 V68 49 V68 H18 H18 H 0 1 N N N 13.549 12.161 63.988 0.804 1.996 -1.168 H18 V68 50 V68 H19 H19 H 0 1 N N N 13.242 13.680 64.795 1.205 1.827 0.810 H19 V68 51 V68 H20 H20 H 0 1 N N N 12.479 16.360 61.541 -0.392 -1.996 -0.281 H20 V68 52 V68 H21 H21 H 0 1 N N N 10.096 16.473 62.183 1.847 -2.913 -0.516 H21 V68 53 V68 H22 H22 H 0 1 N N N 8.285 15.797 63.624 4.295 -2.608 -0.409 H22 V68 54 V68 H23 H23 H 0 1 N N N 11.419 13.019 66.243 3.655 2.127 0.921 H23 V68 55 V68 H24 H24 H 0 1 N N N 9.037 13.098 66.861 5.893 1.202 0.684 H24 V68 56 V68 H25 H25 H 0 1 N N N 6.541 14.620 63.671 7.502 0.494 -0.438 H25 V68 57 V68 H26 H26 H 0 1 N N N 6.232 16.059 64.702 7.486 0.016 1.277 H26 V68 58 V68 H27 H27 H 0 1 N N N 4.813 13.362 64.706 8.908 -1.969 0.687 H27 V68 59 V68 H28 H28 H 0 1 N N N 5.346 13.947 67.060 9.027 -0.587 -2.032 H28 V68 60 V68 H29 H29 H 0 1 N N N 4.525 15.529 66.842 9.994 -1.999 -1.542 H29 V68 61 V68 H30 H30 H 0 1 N N N 3.583 14.004 66.723 8.226 -2.139 -1.691 H30 V68 62 V68 H31 H31 H 0 1 N N N 2.766 14.744 64.468 9.928 0.136 1.507 H31 V68 63 V68 H32 H32 H 0 1 N N N 3.781 16.226 64.449 10.988 -0.670 0.326 H32 V68 64 V68 H33 H33 H 0 1 N N N 3.934 15.015 63.131 10.021 0.742 -0.164 H33 V68 65 # 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 V68 CAO CAM SING N N 1 V68 CAO NBF SING N N 2 V68 CAM CBE SING N N 3 V68 CAC NBF SING N N 4 V68 NBF CAN SING N N 5 V68 CBE CAQ SING N N 6 V68 CBE CAL SING N N 7 V68 CAN CAL SING N N 8 V68 CAQ NBG SING N N 9 V68 N3 C2 DOUB Y N 10 V68 N3 C4 SING Y N 11 V68 C2 N1 SING Y N 12 V68 NBG C4 SING Y N 13 V68 NBG NAT SING Y N 14 V68 C4 C5 DOUB Y N 15 V68 CAF CAH DOUB Y N 16 V68 CAF CAW SING Y N 17 V68 NAT CAY DOUB Y N 18 V68 N1 C6 DOUB Y N 19 V68 C5 C6 SING Y N 20 V68 C5 CAY SING Y N 21 V68 C6 NAD SING N N 22 V68 CAY CAW SING N N 23 V68 CAH CAZ SING Y N 24 V68 CAW CAK DOUB Y N 25 V68 CAZ CAJ DOUB Y N 26 V68 CAZ CBA SING Y N 27 V68 CAJ CAV SING Y N 28 V68 CAA CBD SING N N 29 V68 CAK CBA SING Y N 30 V68 CBA CAG DOUB Y N 31 V68 CAP CBD SING N N 32 V68 CAP OAU SING N N 33 V68 CBD CAB SING N N 34 V68 CAV OAU SING N N 35 V68 CAV CAE DOUB Y N 36 V68 CAG CAE SING Y N 37 V68 CAL H1 SING N N 38 V68 CAL H2 SING N N 39 V68 CAN H3 SING N N 40 V68 CAN H4 SING N N 41 V68 CAC H6 SING N N 42 V68 CAC H7 SING N N 43 V68 CAC H8 SING N N 44 V68 CAO H9 SING N N 45 V68 CAO H10 SING N N 46 V68 CAM H11 SING N N 47 V68 CAM H12 SING N N 48 V68 CBE H13 SING N N 49 V68 CAQ H14 SING N N 50 V68 CAQ H15 SING N N 51 V68 C2 H16 SING N N 52 V68 NAD H17 SING N N 53 V68 NAD H18 SING N N 54 V68 CAK H19 SING N N 55 V68 CAF H20 SING N N 56 V68 CAH H21 SING N N 57 V68 CAJ H22 SING N N 58 V68 CAG H23 SING N N 59 V68 CAE H24 SING N N 60 V68 CAP H25 SING N N 61 V68 CAP H26 SING N N 62 V68 CBD H27 SING N N 63 V68 CAB H28 SING N N 64 V68 CAB H29 SING N N 65 V68 CAB H30 SING N N 66 V68 CAA H31 SING N N 67 V68 CAA H32 SING N N 68 V68 CAA H33 SING N N 69 # 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 V68 SMILES ACDLabs 12.01 "n1c(c2c(nc1)n(nc2c4cc3ccc(OCC(C)C)cc3cc4)CC5CCN(C)CC5)N" V68 InChI InChI 1.03 "InChI=1S/C26H32N6O/c1-17(2)15-33-22-7-6-19-12-21(5-4-20(19)13-22)24-23-25(27)28-16-29-26(23)32(30-24)14-18-8-10-31(3)11-9-18/h4-7,12-13,16-18H,8-11,14-15H2,1-3H3,(H2,27,28,29)" V68 InChIKey InChI 1.03 GOKRPYKIPRDTFC-UHFFFAOYSA-N V68 SMILES_CANONICAL CACTVS 3.385 "CC(C)COc1ccc2cc(ccc2c1)c3nn(CC4CCN(C)CC4)c5ncnc(N)c35" V68 SMILES CACTVS 3.385 "CC(C)COc1ccc2cc(ccc2c1)c3nn(CC4CCN(C)CC4)c5ncnc(N)c35" V68 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)COc1ccc2cc(ccc2c1)c3c4c(ncnc4n(n3)CC5CCN(CC5)C)N" V68 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)COc1ccc2cc(ccc2c1)c3c4c(ncnc4n(n3)CC5CCN(CC5)C)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 V68 "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(1-methylpiperidin-4-yl)methyl]-3-[6-(2-methylpropoxy)naphthalen-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine" V68 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[(1-methylpiperidin-4-yl)methyl]-3-[6-(2-methylpropoxy)naphthalen-2-yl]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 V68 "Create component" 2013-03-04 RCSB V68 "Initial release" 2014-03-19 RCSB V68 "Modify name" 2014-03-19 RCSB #