data_6JS # _chem_comp.id 6JS _chem_comp.name "3-(furan-2-yl)-N-[5-(furan-2-yl)-2-methoxyphenyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H15 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-19 _chem_comp.pdbx_modified_date 2016-09-02 _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 373.365 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6JS _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 5JEB _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 6JS C4 C1 C 0 1 Y N N -13.064 100.540 21.734 -2.165 -2.941 -0.324 C4 6JS 1 6JS C5 C2 C 0 1 Y N N -14.134 99.809 21.399 -2.034 -1.550 -0.153 C5 6JS 2 6JS C6 C3 C 0 1 Y N N -14.596 99.796 20.135 -0.763 -0.973 -0.305 C6 6JS 3 6JS N1 N1 N 0 1 Y N N -13.981 100.537 19.195 0.261 -1.768 -0.603 N1 6JS 4 6JS N3 N2 N 0 1 Y N N -12.415 101.289 20.832 -1.080 -3.653 -0.627 N3 6JS 5 6JS CAK C4 C 0 1 Y N N -15.767 97.804 23.934 -4.898 0.968 0.065 CAK 6JS 6 6JS CAL C5 C 0 1 Y N N -16.862 97.057 23.782 -4.817 2.302 0.513 CAL 6JS 7 6JS CAM C6 C 0 1 Y N N -17.294 97.171 22.526 -3.619 2.446 1.112 CAM 6JS 8 6JS OAN O1 O 0 1 Y N N -16.429 98.029 21.861 -2.965 1.274 1.053 OAN 6JS 9 6JS CAJ C7 C 0 1 Y N N -15.503 98.386 22.768 -3.733 0.364 0.424 CAJ 6JS 10 6JS CAI C8 C 0 1 Y N N -14.482 99.220 22.545 -3.371 -1.043 0.161 CAI 6JS 11 6JS NAH N3 N 0 1 Y N N -13.640 99.607 23.499 -4.188 -2.072 0.167 NAH 6JS 12 6JS NAG N4 N 0 1 Y N N -12.835 100.358 23.036 -3.480 -3.243 -0.126 NAG 6JS 13 6JS C2 C9 C 0 1 Y N N -12.861 101.308 19.513 0.092 -3.069 -0.754 C2 6JS 14 6JS NAO N5 N 0 1 N N N -15.684 99.031 19.898 -0.581 0.389 -0.148 NAO 6JS 15 6JS CAP C10 C 0 1 Y N N -16.263 98.934 18.683 0.711 0.929 -0.172 CAP 6JS 16 6JS CAQ C11 C 0 1 Y N N -15.588 98.964 17.463 1.807 0.114 0.054 CAQ 6JS 17 6JS CAU C12 C 0 1 Y N N -17.647 98.760 18.676 0.894 2.287 -0.429 CAU 6JS 18 6JS OBA O2 O 0 1 N N N -18.262 98.725 19.893 -0.182 3.086 -0.657 OBA 6JS 19 6JS CBB C13 C 0 1 N N N -19.672 98.487 19.783 0.078 4.468 -0.914 CBB 6JS 20 6JS CAT C14 C 0 1 Y N N -18.347 98.641 17.476 2.172 2.825 -0.452 CAT 6JS 21 6JS CAS C15 C 0 1 Y N N -17.662 98.687 16.266 3.268 2.019 -0.222 CAS 6JS 22 6JS CAR C16 C 0 1 Y N N -16.280 98.850 16.264 3.093 0.657 0.030 CAR 6JS 23 6JS CAV C17 C 0 1 Y N N -15.608 98.900 15.119 4.266 -0.207 0.277 CAV 6JS 24 6JS OAZ O3 O 0 1 Y N N -16.161 98.914 13.910 4.234 -1.529 0.531 OAZ 6JS 25 6JS CAY C18 C 0 1 Y N N -15.113 98.975 13.028 5.488 -1.981 0.703 CAY 6JS 26 6JS CAX C19 C 0 1 Y N N -13.981 98.997 13.733 6.342 -0.949 0.561 CAX 6JS 27 6JS CAW C20 C 0 1 Y N N -14.284 98.952 15.028 5.565 0.194 0.282 CAW 6JS 28 6JS H1 H1 H 0 1 N N N -15.196 97.916 24.844 -5.726 0.513 -0.457 H1 6JS 29 6JS H2 H2 H 0 1 N N N -17.324 96.457 24.552 -5.573 3.065 0.398 H2 6JS 30 6JS H3 H3 H 0 1 N N N -18.160 96.684 22.103 -3.245 3.353 1.563 H3 6JS 31 6JS H5 H5 H 0 1 N N N -12.358 101.899 18.762 0.950 -3.678 -0.997 H5 6JS 32 6JS H6 H6 H 0 1 N N N -16.078 98.513 20.657 -1.347 0.969 -0.022 H6 6JS 33 6JS H7 H7 H 0 1 N N N -14.514 99.077 17.450 1.668 -0.939 0.250 H7 6JS 34 6JS H8 H8 H 0 1 N N N -20.121 98.468 20.787 0.592 4.906 -0.058 H8 6JS 35 6JS H9 H9 H 0 1 N N N -20.134 99.290 19.190 0.704 4.561 -1.801 H9 6JS 36 6JS H10 H10 H 0 1 N N N -19.843 97.520 19.287 -0.865 4.990 -1.078 H10 6JS 37 6JS H11 H11 H 0 1 N N N -19.419 98.513 17.486 2.310 3.878 -0.652 H11 6JS 38 6JS H12 H12 H 0 1 N N N -18.200 98.597 15.334 4.262 2.441 -0.241 H12 6JS 39 6JS H13 H13 H 0 1 N N N -15.191 99.001 11.951 5.765 -3.001 0.923 H13 6JS 40 6JS H14 H14 H 0 1 N N N -12.984 99.044 13.321 7.418 -0.990 0.642 H14 6JS 41 6JS H15 H15 H 0 1 N N N -13.584 98.957 15.851 5.931 1.196 0.111 H15 6JS 42 6JS H4 H4 H 0 1 N N N -12.094 100.789 23.551 -3.865 -4.131 -0.181 H4 6JS 43 # 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 6JS CAY CAX DOUB Y N 1 6JS CAY OAZ SING Y N 2 6JS CAX CAW SING Y N 3 6JS OAZ CAV SING Y N 4 6JS CAW CAV DOUB Y N 5 6JS CAV CAR SING N N 6 6JS CAR CAS DOUB Y N 7 6JS CAR CAQ SING Y N 8 6JS CAS CAT SING Y N 9 6JS CAQ CAP DOUB Y N 10 6JS CAT CAU DOUB Y N 11 6JS CAU CAP SING Y N 12 6JS CAU OBA SING N N 13 6JS CAP NAO SING N N 14 6JS N1 C2 DOUB Y N 15 6JS N1 C6 SING Y N 16 6JS C2 N3 SING Y N 17 6JS CBB OBA SING N N 18 6JS NAO C6 SING N N 19 6JS C6 C5 DOUB Y N 20 6JS N3 C4 DOUB Y N 21 6JS C5 C4 SING Y N 22 6JS C5 CAI SING Y N 23 6JS C4 NAG SING Y N 24 6JS OAN CAM SING Y N 25 6JS OAN CAJ SING Y N 26 6JS CAM CAL DOUB Y N 27 6JS CAI CAJ SING N N 28 6JS CAI NAH DOUB Y N 29 6JS CAJ CAK DOUB Y N 30 6JS NAG NAH SING Y N 31 6JS CAL CAK SING Y N 32 6JS CAK H1 SING N N 33 6JS CAL H2 SING N N 34 6JS CAM H3 SING N N 35 6JS C2 H5 SING N N 36 6JS NAO H6 SING N N 37 6JS CAQ H7 SING N N 38 6JS CBB H8 SING N N 39 6JS CBB H9 SING N N 40 6JS CBB H10 SING N N 41 6JS CAT H11 SING N N 42 6JS CAS H12 SING N N 43 6JS CAY H13 SING N N 44 6JS CAX H14 SING N N 45 6JS CAW H15 SING N N 46 6JS NAG H4 SING N N 47 # 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 6JS SMILES ACDLabs 12.01 "c12nnc(c1c(ncn2)Nc3cc(ccc3OC)c4occc4)c5ccco5" 6JS InChI InChI 1.03 "InChI=1S/C20H15N5O3/c1-26-15-7-6-12(14-4-2-8-27-14)10-13(15)23-19-17-18(16-5-3-9-28-16)24-25-20(17)22-11-21-19/h2-11H,1H3,(H2,21,22,23,24,25)" 6JS InChIKey InChI 1.03 ZKGQOANFVSVQMS-UHFFFAOYSA-N 6JS SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1Nc2ncnc3[nH]nc(c4occc4)c23)c5occc5" 6JS SMILES CACTVS 3.385 "COc1ccc(cc1Nc2ncnc3[nH]nc(c4occc4)c23)c5occc5" 6JS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "COc1ccc(cc1Nc2c3c(n[nH]c3ncn2)c4ccco4)c5ccco5" 6JS SMILES "OpenEye OEToolkits" 2.0.4 "COc1ccc(cc1Nc2c3c(n[nH]c3ncn2)c4ccco4)c5ccco5" # 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 6JS "SYSTEMATIC NAME" ACDLabs 12.01 "3-(furan-2-yl)-N-[5-(furan-2-yl)-2-methoxyphenyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine" 6JS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "3-(furan-2-yl)-~{N}-[5-(furan-2-yl)-2-methoxy-phenyl]-1~{H}-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 6JS "Create component" 2016-04-19 RCSB 6JS "Initial release" 2016-09-07 RCSB #