data_NPZ # _chem_comp.id NPZ _chem_comp.name "1-methyl-3-naphthalen-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H13 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-09-30 _chem_comp.pdbx_modified_date 2011-06-04 _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 275.308 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NPZ _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 3ENE _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 NPZ C6 C6 C 0 1 Y N N 47.130 11.240 30.414 -1.725 1.667 -0.380 C6 NPZ 1 NPZ NAF NAF N 0 1 N N N 46.244 10.242 30.356 -0.475 2.215 -0.597 NAF NPZ 2 NPZ C5 C5 C 0 1 Y N N 46.826 12.491 30.973 -1.872 0.301 -0.092 C5 NPZ 3 NPZ N1 N1 N 0 1 Y N N 48.365 11.016 29.918 -2.818 2.422 -0.432 N1 NPZ 4 NPZ C2 C2 C 0 1 Y N N 49.305 11.976 29.968 -4.015 1.905 -0.220 C2 NPZ 5 NPZ N3 N3 N 0 1 Y N N 49.043 13.192 30.467 -4.201 0.632 0.052 N3 NPZ 6 NPZ C4 C4 C 0 1 Y N N 47.820 13.461 30.998 -3.167 -0.207 0.121 C4 NPZ 7 NPZ NAT NAT N 0 1 Y N N 47.289 14.540 31.591 -3.033 -1.539 0.378 NAT NPZ 8 NPZ CAU CAU C 0 1 N N N 47.817 15.908 31.891 -4.136 -2.462 0.658 CAU NPZ 9 NPZ NAP NAP N 0 1 Y N N 45.941 14.372 31.934 -1.679 -1.888 0.332 NAP NPZ 10 NPZ CAO CAO C 0 1 Y N N 45.614 13.098 31.619 -0.955 -0.830 0.056 CAO NPZ 11 NPZ CAG CAG C 0 1 Y N N 44.374 12.469 31.740 0.521 -0.787 -0.079 CAG NPZ 12 NPZ CAH CAH C 0 1 Y N N 43.474 12.495 32.822 1.234 0.236 0.518 CAH NPZ 13 NPZ CAA CAA C 0 1 Y N N 44.038 11.774 30.589 1.183 -1.789 -0.808 CAA NPZ 14 NPZ CAB CAB C 0 1 Y N N 42.856 11.073 30.477 2.533 -1.772 -0.947 CAB NPZ 15 NPZ CAC CAC C 0 1 Y N N 41.960 11.074 31.511 3.288 -0.742 -0.357 CAC NPZ 16 NPZ CAI CAI C 0 1 Y N N 42.258 11.773 32.690 2.631 0.271 0.386 CAI NPZ 17 NPZ CAD CAD C 0 1 Y N N 40.788 10.353 31.323 4.686 -0.703 -0.487 CAD NPZ 18 NPZ CAE CAE C 0 1 Y N N 39.854 10.332 32.354 5.390 0.307 0.096 CAE NPZ 19 NPZ CAK CAK C 0 1 Y N N 40.117 11.012 33.540 4.744 1.306 0.821 CAK NPZ 20 NPZ CAJ CAJ C 0 1 Y N N 41.307 11.737 33.699 3.391 1.298 0.973 CAJ NPZ 21 NPZ H1AF H1AF H 0 0 N N N 46.023 10.047 29.400 0.280 1.638 -0.793 H1AF NPZ 22 NPZ H2AF H2AF H 0 0 N N N 46.634 9.425 30.781 -0.353 3.176 -0.553 H2AF NPZ 23 NPZ H2 H2 H 0 1 N N N 50.296 11.762 29.597 -4.877 2.554 -0.273 H2 NPZ 24 NPZ H1AU H1AU H 0 0 N N N 47.947 16.021 32.977 -4.496 -2.892 -0.277 H1AU NPZ 25 NPZ H2AU H2AU H 0 0 N N N 48.787 16.045 31.390 -3.786 -3.258 1.314 H2AU NPZ 26 NPZ H3AU H3AU H 0 0 N N N 47.106 16.663 31.526 -4.948 -1.921 1.144 H3AU NPZ 27 NPZ HAH HAH H 0 1 N N N 43.701 13.046 33.723 0.721 1.002 1.081 HAH NPZ 28 NPZ HAA HAA H 0 1 N N N 44.723 11.782 29.754 0.610 -2.583 -1.264 HAA NPZ 29 NPZ HAB HAB H 0 1 N N N 42.637 10.523 29.573 3.028 -2.550 -1.510 HAB NPZ 30 NPZ HAD HAD H 0 1 N N N 40.606 9.822 30.400 5.201 -1.470 -1.046 HAD NPZ 31 NPZ HAE HAE H 0 1 N N N 38.928 9.790 32.235 6.464 0.334 -0.006 HAE NPZ 32 NPZ HAK HAK H 0 1 N N N 39.398 10.981 34.345 5.325 2.096 1.273 HAK NPZ 33 NPZ HAJ HAJ H 0 1 N N N 41.485 12.274 34.619 2.904 2.077 1.541 HAJ NPZ 34 # 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 NPZ N1 C2 DOUB Y N 1 NPZ N1 C6 SING Y N 2 NPZ C2 N3 SING Y N 3 NPZ NAF C6 SING N N 4 NPZ C6 C5 DOUB Y N 5 NPZ N3 C4 DOUB Y N 6 NPZ CAB CAA DOUB Y N 7 NPZ CAB CAC SING Y N 8 NPZ CAA CAG SING Y N 9 NPZ C5 C4 SING Y N 10 NPZ C5 CAO SING Y N 11 NPZ C4 NAT SING Y N 12 NPZ CAD CAC DOUB Y N 13 NPZ CAD CAE SING Y N 14 NPZ CAC CAI SING Y N 15 NPZ NAT CAU SING N N 16 NPZ NAT NAP SING Y N 17 NPZ CAO CAG SING Y N 18 NPZ CAO NAP DOUB Y N 19 NPZ CAG CAH DOUB Y N 20 NPZ CAE CAK DOUB Y N 21 NPZ CAI CAH SING Y N 22 NPZ CAI CAJ DOUB Y N 23 NPZ CAK CAJ SING Y N 24 NPZ NAF H1AF SING N N 25 NPZ NAF H2AF SING N N 26 NPZ C2 H2 SING N N 27 NPZ CAU H1AU SING N N 28 NPZ CAU H2AU SING N N 29 NPZ CAU H3AU SING N N 30 NPZ CAH HAH SING N N 31 NPZ CAA HAA SING N N 32 NPZ CAB HAB SING N N 33 NPZ CAD HAD SING N N 34 NPZ CAE HAE SING N N 35 NPZ CAK HAK SING N N 36 NPZ CAJ HAJ SING N N 37 # 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 NPZ SMILES ACDLabs 10.04 "n1c(c2c(nc1)n(nc2c4cc3ccccc3cc4)C)N" NPZ SMILES_CANONICAL CACTVS 3.341 "Cn1nc(c2ccc3ccccc3c2)c4c(N)ncnc14" NPZ SMILES CACTVS 3.341 "Cn1nc(c2ccc3ccccc3c2)c4c(N)ncnc14" NPZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cn1c2c(c(n1)c3ccc4ccccc4c3)c(ncn2)N" NPZ SMILES "OpenEye OEToolkits" 1.5.0 "Cn1c2c(c(n1)c3ccc4ccccc4c3)c(ncn2)N" NPZ InChI InChI 1.03 "InChI=1S/C16H13N5/c1-21-16-13(15(17)18-9-19-16)14(20-21)12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,1H3,(H2,17,18,19)" NPZ InChIKey InChI 1.03 UOKGZPYGRJDACN-UHFFFAOYSA-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 NPZ "SYSTEMATIC NAME" ACDLabs 10.04 "1-methyl-3-naphthalen-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine" NPZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-methyl-3-naphthalen-2-yl-pyrazolo[4,5-e]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 NPZ "Create component" 2008-09-30 PDBJ NPZ "Modify aromatic_flag" 2011-06-04 RCSB NPZ "Modify descriptor" 2011-06-04 RCSB #