data_ZY6 # _chem_comp.id ZY6 _chem_comp.name "1-[(2S)-4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)morpholin-2-yl]methanamine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H19 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-07-03 _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 309.366 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZY6 _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 2WMX _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 ZY6 CAE CAE C 0 1 Y N N 19.978 -2.209 10.843 -2.019 -2.524 1.135 CAE ZY6 1 ZY6 CAC CAC C 0 1 Y N N 21.269 -2.710 10.881 -1.873 -3.896 1.081 CAC ZY6 2 ZY6 CAB CAB C 0 1 Y N N 21.979 -2.864 9.705 -1.341 -4.494 -0.047 CAB ZY6 3 ZY6 CAD CAD C 0 1 Y N N 21.391 -2.516 8.501 -0.951 -3.723 -1.127 CAD ZY6 4 ZY6 CAF CAF C 0 1 Y N N 20.097 -2.017 8.468 -1.091 -2.350 -1.084 CAF ZY6 5 ZY6 CAQ CAQ C 0 1 Y N N 19.376 -1.878 9.640 -1.628 -1.742 0.049 CAQ ZY6 6 ZY6 CAR CAR C 0 1 Y N N 18.095 -1.350 9.632 -1.782 -0.268 0.101 CAR ZY6 7 ZY6 CAG CAG C 0 1 Y N N 17.929 -0.102 9.057 -3.028 0.303 0.361 CAG ZY6 8 ZY6 NAN NAN N 0 1 Y N N 16.757 0.492 9.017 -3.187 1.607 0.411 NAN ZY6 9 ZY6 CAU CAU C 0 1 Y N N 15.676 -0.087 9.546 -2.176 2.449 0.219 CAU ZY6 10 ZY6 NAO NAO N 0 1 Y N N 14.412 0.309 9.652 -2.079 3.814 0.218 NAO ZY6 11 ZY6 NAM NAM N 0 1 Y N N 13.771 -0.581 10.216 -0.749 4.160 -0.046 NAM ZY6 12 ZY6 CAH CAH C 0 1 Y N N 14.553 -1.606 10.549 -0.038 3.081 -0.204 CAH ZY6 13 ZY6 CAT CAT C 0 1 Y N N 15.777 -1.328 10.139 -0.885 1.959 -0.049 CAT ZY6 14 ZY6 CAS CAS C 0 1 Y N N 17.003 -1.987 10.200 -0.677 0.568 -0.105 CAS ZY6 15 ZY6 NAV NAV N 0 1 N N N 17.119 -3.250 10.807 0.580 0.042 -0.361 NAV ZY6 16 ZY6 CAL CAL C 0 1 N N N 18.341 -3.673 11.519 1.523 0.386 0.714 CAL ZY6 17 ZY6 CAK CAK C 0 1 N N N 15.988 -4.189 10.775 1.086 0.497 -1.664 CAK ZY6 18 ZY6 CAJ CAJ C 0 1 N N N 15.858 -4.928 12.106 2.446 -0.153 -1.931 CAJ ZY6 19 ZY6 OAP OAP O 0 1 N N N 17.127 -5.446 12.477 3.340 0.166 -0.862 OAP ZY6 20 ZY6 CAW CAW C 0 1 N N S 17.956 -4.362 12.835 2.878 -0.263 0.422 CAW ZY6 21 ZY6 CAI CAI C 0 1 N N N 19.135 -4.960 13.622 3.887 0.157 1.494 CAI ZY6 22 ZY6 NAA NAA N 0 1 N N N 19.818 -3.943 14.438 5.187 -0.466 1.213 NAA ZY6 23 ZY6 HAE HAE H 0 1 N N N 19.433 -2.074 11.765 -2.438 -2.059 2.014 HAE ZY6 24 ZY6 HAC HAC H 0 1 N N N 21.719 -2.979 11.825 -2.175 -4.503 1.922 HAC ZY6 25 ZY6 HAB HAB H 0 1 N N N 22.986 -3.253 9.725 -1.229 -5.568 -0.084 HAB ZY6 26 ZY6 HAD HAD H 0 1 N N N 21.944 -2.634 7.581 -0.536 -4.195 -2.005 HAD ZY6 27 ZY6 HAF HAF H 0 1 N N N 19.652 -1.736 7.525 -0.786 -1.749 -1.928 HAF ZY6 28 ZY6 HAG HAG H 0 1 N N N 18.786 0.397 8.629 -3.881 -0.340 0.523 HAG ZY6 29 ZY6 HAO HAO H 0 1 N N N 14.043 1.181 9.329 -2.808 4.436 0.374 HAO ZY6 30 ZY6 HAH HAH H 0 1 N N N 14.242 -2.504 11.062 1.020 3.049 -0.419 HAH ZY6 31 ZY6 HAL1 HAL1 H 0 0 N N N 18.907 -4.376 10.890 1.640 1.469 0.762 HAL1 ZY6 32 ZY6 HAL2 HAL2 H 0 0 N N N 18.962 -2.791 11.736 1.140 0.018 1.666 HAL2 ZY6 33 ZY6 HAK1 HAK1 H 0 0 N N N 15.061 -3.628 10.584 0.385 0.209 -2.447 HAK1 ZY6 34 ZY6 HAK2 HAK2 H 0 0 N N N 16.163 -4.926 9.978 1.196 1.581 -1.653 HAK2 ZY6 35 ZY6 HAW HAW H 0 1 N N N 17.494 -3.600 13.480 2.772 -1.347 0.427 HAW ZY6 36 ZY6 HAJ1 HAJ1 H 0 0 N N N 15.503 -4.232 12.881 2.327 -1.235 -1.995 HAJ1 ZY6 37 ZY6 HAJ2 HAJ2 H 0 0 N N N 15.138 -5.753 12.002 2.852 0.225 -2.870 HAJ2 ZY6 38 ZY6 HAI1 HAI1 H 0 0 N N N 18.752 -5.748 14.288 3.994 1.241 1.487 HAI1 ZY6 39 ZY6 HAI2 HAI2 H 0 0 N N N 19.860 -5.365 12.900 3.532 -0.167 2.472 HAI2 ZY6 40 ZY6 HAA1 HAA1 H 0 0 N N N 19.973 -4.302 15.358 5.871 -0.204 1.908 HAA1 ZY6 41 ZY6 HAA2 HAA2 H 0 0 N N N 20.696 -3.713 14.018 5.102 -1.469 1.150 HAA2 ZY6 42 # 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 ZY6 CAE CAC SING Y N 1 ZY6 CAE CAQ DOUB Y N 2 ZY6 CAC CAB DOUB Y N 3 ZY6 CAB CAD SING Y N 4 ZY6 CAD CAF DOUB Y N 5 ZY6 CAF CAQ SING Y N 6 ZY6 CAQ CAR SING Y N 7 ZY6 CAR CAG SING Y N 8 ZY6 CAR CAS DOUB Y N 9 ZY6 CAG NAN DOUB Y N 10 ZY6 NAN CAU SING Y N 11 ZY6 CAU NAO SING Y N 12 ZY6 CAU CAT DOUB Y N 13 ZY6 NAO NAM SING Y N 14 ZY6 NAM CAH DOUB Y N 15 ZY6 CAH CAT SING Y N 16 ZY6 CAT CAS SING Y N 17 ZY6 CAS NAV SING N N 18 ZY6 NAV CAL SING N N 19 ZY6 NAV CAK SING N N 20 ZY6 CAL CAW SING N N 21 ZY6 CAK CAJ SING N N 22 ZY6 CAJ OAP SING N N 23 ZY6 OAP CAW SING N N 24 ZY6 CAW CAI SING N N 25 ZY6 CAI NAA SING N N 26 ZY6 CAE HAE SING N N 27 ZY6 CAC HAC SING N N 28 ZY6 CAB HAB SING N N 29 ZY6 CAD HAD SING N N 30 ZY6 CAF HAF SING N N 31 ZY6 CAG HAG SING N N 32 ZY6 NAO HAO SING N N 33 ZY6 CAH HAH SING N N 34 ZY6 CAL HAL1 SING N N 35 ZY6 CAL HAL2 SING N N 36 ZY6 CAK HAK1 SING N N 37 ZY6 CAK HAK2 SING N N 38 ZY6 CAW HAW SING N N 39 ZY6 CAJ HAJ1 SING N N 40 ZY6 CAJ HAJ2 SING N N 41 ZY6 CAI HAI1 SING N N 42 ZY6 CAI HAI2 SING N N 43 ZY6 NAA HAA1 SING N N 44 ZY6 NAA HAA2 SING N N 45 # 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 ZY6 SMILES ACDLabs 10.04 "n2cc1c(c(cnc1n2)c3ccccc3)N4CC(OCC4)CN" ZY6 SMILES_CANONICAL CACTVS 3.352 "NC[C@H]1CN(CCO1)c2c3cn[nH]c3ncc2c4ccccc4" ZY6 SMILES CACTVS 3.352 "NC[CH]1CN(CCO1)c2c3cn[nH]c3ncc2c4ccccc4" ZY6 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)c2cnc3c(c2N4CCO[C@H](C4)CN)cn[nH]3" ZY6 SMILES "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)c2cnc3c(c2N4CCOC(C4)CN)cn[nH]3" ZY6 InChI InChI 1.03 "InChI=1S/C17H19N5O/c18-8-13-11-22(6-7-23-13)16-14(12-4-2-1-3-5-12)9-19-17-15(16)10-20-21-17/h1-5,9-10,13H,6-8,11,18H2,(H,19,20,21)/t13-/m0/s1" ZY6 InChIKey InChI 1.03 YBRZCAKSBYWZTC-ZDUSSCGKSA-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 ZY6 "SYSTEMATIC NAME" ACDLabs 10.04 "1-[(2S)-4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)morpholin-2-yl]methanamine" ZY6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[(2S)-4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)morpholin-2-yl]methanamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ZY6 "Create component" 2009-07-03 EBI ZY6 "Modify aromatic_flag" 2011-06-04 RCSB ZY6 "Modify descriptor" 2011-06-04 RCSB #