data_ZZM # _chem_comp.id ZZM _chem_comp.name "1-(1-METHYLETHYL)-3-(PYRIDIN-3-YLETHYNYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H14 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-11-09 _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 278.312 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZZM _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 2WXM _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 ZZM CAA CAA C 0 1 N N N -4.484 -2.390 24.109 3.765 2.778 -1.251 CAA ZZM 1 ZZM CAB CAB C 0 1 N N N -5.910 -2.027 23.696 3.812 1.899 0.001 CAB ZZM 2 ZZM CAC CAC C 0 1 N N N -6.893 -3.106 24.114 3.764 2.784 1.248 CAC ZZM 3 ZZM NAE NAE N 0 1 Y N N -6.419 -0.692 24.192 2.662 0.990 0.002 NAE ZZM 4 ZZM NAD NAD N 0 1 Y N N -7.562 -0.329 23.873 1.320 1.386 0.000 NAD ZZM 5 ZZM C6 C6 C 0 1 Y N N -5.825 0.281 24.920 2.736 -0.371 0.001 C6 ZZM 6 ZZM N1 N1 N 0 1 Y N N -4.623 0.449 25.504 3.737 -1.252 -0.004 N1 ZZM 7 ZZM C2 C2 C 0 1 Y N N -4.288 1.547 26.182 3.494 -2.544 -0.005 C2 ZZM 8 ZZM N3 N3 N 0 1 Y N N -5.138 2.537 26.328 2.269 -3.040 -0.003 N3 ZZM 9 ZZM C4 C4 C 0 1 Y N N -6.375 2.466 25.758 1.206 -2.242 0.002 C4 ZZM 10 ZZM NAN NAN N 0 1 N N N -7.218 3.486 25.875 -0.073 -2.766 0.004 NAN ZZM 11 ZZM C5 C5 C 0 1 Y N N -6.731 1.320 25.038 1.414 -0.853 0.003 C5 ZZM 12 ZZM CAI CAI C 0 1 Y N N -7.808 0.893 24.313 0.543 0.324 0.003 CAI ZZM 13 ZZM CAM CAM C 0 1 N N N -9.047 1.548 24.157 -0.889 0.321 0.002 CAM ZZM 14 ZZM CAO CAO C 0 1 N N N -10.110 1.999 23.946 -2.063 0.319 0.001 CAO ZZM 15 ZZM CAP CAP C 0 1 Y N N -11.389 2.455 23.640 -3.495 0.315 -0.000 CAP ZZM 16 ZZM CAQ CAQ C 0 1 Y N N -11.976 3.437 24.412 -4.206 -0.893 0.003 CAQ ZZM 17 ZZM CAR CAR C 0 1 Y N N -13.248 3.866 24.055 -5.588 -0.840 0.001 CAR ZZM 18 ZZM CAU CAU C 0 1 Y N N -13.881 3.286 22.965 -6.219 0.391 -0.003 CAU ZZM 19 ZZM NAT NAT N 0 1 Y N N -13.293 2.349 22.252 -5.525 1.513 -0.006 NAT ZZM 20 ZZM CAS CAS C 0 1 Y N N -12.079 1.905 22.567 -4.209 1.517 0.002 CAS ZZM 21 ZZM HAA1 HAA1 H 0 0 N N N -3.853 -2.477 23.212 4.620 3.454 -1.252 HAA1 ZZM 22 ZZM HAA2 HAA2 H 0 0 N N N -4.081 -1.605 24.765 3.799 2.147 -2.139 HAA2 ZZM 23 ZZM HAA3 HAA3 H 0 0 N N N -4.491 -3.350 24.647 2.842 3.359 -1.253 HAA3 ZZM 24 ZZM HAB HAB H 0 1 N N N -5.846 -1.945 22.601 4.734 1.318 0.003 HAB ZZM 25 ZZM HAC1 HAC1 H 0 0 N N N -7.131 -3.742 23.248 4.619 3.460 1.247 HAC1 ZZM 26 ZZM HAC2 HAC2 H 0 0 N N N -6.446 -3.721 24.909 2.841 3.365 1.246 HAC2 ZZM 27 ZZM HAC3 HAC3 H 0 0 N N N -7.815 -2.637 24.488 3.797 2.158 2.139 HAC3 ZZM 28 ZZM H2 H2 H 0 1 N N N -3.303 1.623 26.618 4.329 -3.228 -0.009 H2 ZZM 29 ZZM HAN1 HAN1 H 0 0 N N N -7.430 3.635 26.841 -0.203 -3.727 0.004 HAN1 ZZM 30 ZZM HAN2 HAN2 H 0 0 N N N -6.798 4.310 25.495 -0.840 -2.172 0.007 HAN2 ZZM 31 ZZM HAQ HAQ H 0 1 N N N -11.464 3.858 25.265 -3.687 -1.840 0.005 HAQ ZZM 32 ZZM HAS HAS H 0 1 N N N -11.628 1.114 21.986 -3.676 2.456 0.004 HAS ZZM 33 ZZM HAR HAR H 0 1 N N N -13.740 4.644 24.621 -6.168 -1.751 0.003 HAR ZZM 34 ZZM HAU HAU H 0 1 N N N -14.876 3.610 22.696 -7.298 0.434 -0.004 HAU ZZM 35 # 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 ZZM CAA CAB SING N N 1 ZZM CAB CAC SING N N 2 ZZM CAB NAE SING N N 3 ZZM NAE NAD SING Y N 4 ZZM NAE C6 SING Y N 5 ZZM NAD CAI DOUB Y N 6 ZZM C6 N1 SING Y N 7 ZZM C6 C5 DOUB Y N 8 ZZM N1 C2 DOUB Y N 9 ZZM C2 N3 SING Y N 10 ZZM N3 C4 DOUB Y N 11 ZZM C4 NAN SING N N 12 ZZM C4 C5 SING Y N 13 ZZM C5 CAI SING Y N 14 ZZM CAI CAM SING N N 15 ZZM CAM CAO TRIP N N 16 ZZM CAO CAP SING N N 17 ZZM CAP CAQ SING Y N 18 ZZM CAP CAS DOUB Y N 19 ZZM CAQ CAR DOUB Y N 20 ZZM CAR CAU SING Y N 21 ZZM CAU NAT DOUB Y N 22 ZZM NAT CAS SING Y N 23 ZZM CAA HAA1 SING N N 24 ZZM CAA HAA2 SING N N 25 ZZM CAA HAA3 SING N N 26 ZZM CAB HAB SING N N 27 ZZM CAC HAC1 SING N N 28 ZZM CAC HAC2 SING N N 29 ZZM CAC HAC3 SING N N 30 ZZM C2 H2 SING N N 31 ZZM NAN HAN1 SING N N 32 ZZM NAN HAN2 SING N N 33 ZZM CAQ HAQ SING N N 34 ZZM CAS HAS SING N N 35 ZZM CAR HAR SING N N 36 ZZM CAU HAU 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 ZZM SMILES ACDLabs 10.04 "n1c(c3c(nc1)n(nc3C#Cc2cccnc2)C(C)C)N" ZZM SMILES_CANONICAL CACTVS 3.352 "CC(C)n1nc(C#Cc2cccnc2)c3c(N)ncnc13" ZZM SMILES CACTVS 3.352 "CC(C)n1nc(C#Cc2cccnc2)c3c(N)ncnc13" ZZM SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CC(C)n1c2c(c(n1)C#Cc3cccnc3)c(ncn2)N" ZZM SMILES "OpenEye OEToolkits" 1.6.1 "CC(C)n1c2c(c(n1)C#Cc3cccnc3)c(ncn2)N" ZZM InChI InChI 1.03 "InChI=1S/C15H14N6/c1-10(2)21-15-13(14(16)18-9-19-15)12(20-21)6-5-11-4-3-7-17-8-11/h3-4,7-10H,1-2H3,(H2,16,18,19)" ZZM InChIKey InChI 1.03 NYVMTNNWZOHTJT-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 ZZM "SYSTEMATIC NAME" ACDLabs 10.04 "1-(1-methylethyl)-3-(pyridin-3-ylethynyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine" ZZM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "1-propan-2-yl-3-(2-pyridin-3-ylethynyl)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 ZZM "Create component" 2009-11-09 EBI ZZM "Modify aromatic_flag" 2011-06-04 RCSB ZZM "Modify descriptor" 2011-06-04 RCSB #