data_P07 # _chem_comp.id P07 _chem_comp.name "1,8-DIETHYL-1,8-DIHYDRODIBENZO[3,4:7,8][1,2,3]TRIAZOLO[4',5':5,6]CYCLOOCTA[1,2-D][1,2,3]TRIAZOLE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H18 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-22 _chem_comp.pdbx_modified_date 2016-01-22 _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 342.397 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P07 _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 5AFG _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 P07 CAK CAK C 0 1 N N N 1.195 16.835 -17.764 3.324 2.640 -0.033 CAK P07 1 P07 CAM CAM C 0 1 N N N 1.599 15.522 -18.392 3.351 1.618 -1.171 CAM P07 2 P07 NBA NBA N 0 1 Y N N 1.782 15.503 -19.916 1.980 1.239 -1.520 NBA P07 3 P07 NAQ NAQ N 0 1 Y N N 2.269 16.528 -20.642 1.235 1.818 -2.397 NAQ P07 4 P07 NAP NAP N 0 1 Y N N 2.447 16.136 -21.790 0.083 1.251 -2.471 NAP P07 5 P07 CAX CAX C 0 1 Y N N 2.033 14.861 -21.956 0.039 0.232 -1.598 CAX P07 6 P07 CAY CAY C 0 1 Y N N 1.605 14.432 -20.721 1.271 0.208 -0.977 CAY P07 7 P07 CAU CAU C 0 1 Y N N 1.033 13.247 -20.293 1.737 -0.731 0.061 CAU P07 8 P07 CAI CAI C 0 1 Y N N -0.255 13.343 -19.689 2.811 -1.578 -0.199 CAI P07 9 P07 CAE CAE C 0 1 Y N N -0.997 12.269 -19.143 3.249 -2.459 0.773 CAE P07 10 P07 CAC CAC C 0 1 Y N N -0.421 11.008 -19.256 2.624 -2.506 2.006 CAC P07 11 P07 CAG CAG C 0 1 Y N N 0.847 10.896 -19.891 1.556 -1.671 2.280 CAG P07 12 P07 CAS CAS C 0 1 Y N N 1.574 11.974 -20.421 1.104 -0.778 1.314 CAS P07 13 P07 CAW CAW C 0 1 Y N N 2.781 11.767 -21.074 -0.039 0.115 1.610 CAW P07 14 P07 NAO NAO N 0 1 Y N N 3.759 10.955 -20.636 -0.081 1.074 2.550 NAO P07 15 P07 NAR NAR N 0 1 Y N N 4.737 10.906 -21.395 -1.232 1.645 2.515 NAR P07 16 P07 NBB NBB N 0 1 Y N N 4.494 11.694 -22.455 -1.979 1.127 1.603 NBB P07 17 P07 CAN CAN C 0 1 N N N 5.398 11.802 -23.575 -3.350 1.530 1.282 CAN P07 18 P07 CAL CAL C 0 1 N N N 6.922 11.559 -23.158 -3.323 2.627 0.216 CAL P07 19 P07 CAZ CAZ C 0 1 Y N N 3.210 12.221 -22.308 -1.270 0.138 0.987 CAZ P07 20 P07 CAV CAV C 0 1 Y N N 2.591 12.990 -23.314 -1.735 -0.725 -0.115 CAV P07 21 P07 CAT CAT C 0 1 Y N N 2.021 14.241 -23.145 -1.105 -0.677 -1.363 CAT P07 22 P07 CAH CAH C 0 1 Y N N 1.446 14.883 -24.251 -1.558 -1.502 -2.387 CAH P07 23 P07 CAD CAD C 0 1 Y N N 1.404 14.284 -25.515 -2.628 -2.351 -2.170 CAD P07 24 P07 CAF CAF C 0 1 Y N N 1.946 13.003 -25.735 -3.254 -2.386 -0.938 CAF P07 25 P07 CAJ CAJ C 0 1 Y N N 2.539 12.380 -24.575 -2.809 -1.589 0.084 CAJ P07 26 P07 HAK1 HAK1 H 0 0 N N N 1.100 16.708 -16.676 2.773 3.525 -0.352 HAK1 P07 27 P07 HAK2 HAK2 H 0 0 N N N 1.961 17.595 -17.978 2.836 2.202 0.837 HAK2 P07 28 P07 HAK3 HAK3 H 0 0 N N N 0.230 17.159 -18.181 4.345 2.922 0.226 HAK3 P07 29 P07 HAM1 HAM1 H 0 0 N N N 2.555 15.218 -17.940 3.839 2.057 -2.042 HAM1 P07 30 P07 HAM2 HAM2 H 0 0 N N N 0.824 14.783 -18.142 3.903 0.734 -0.853 HAM2 P07 31 P07 HAI HAI H 0 1 N N N -0.705 14.324 -19.644 3.303 -1.547 -1.160 HAI P07 32 P07 HAE HAE H 0 1 N N N -1.954 12.420 -18.666 4.082 -3.115 0.568 HAE P07 33 P07 HAC HAC H 0 1 N N N -0.925 10.134 -18.870 2.971 -3.198 2.758 HAC P07 34 P07 HAG HAG H 0 1 N N N 1.282 9.911 -19.971 1.072 -1.712 3.244 HAG P07 35 P07 HAN1 HAN1 H 0 0 N N N 5.115 11.053 -24.330 -3.903 0.670 0.905 HAN1 P07 36 P07 HAN2 HAN2 H 0 0 N N N 5.307 12.810 -24.006 -3.837 1.909 2.181 HAN2 P07 37 P07 HAL1 HAL1 H 0 0 N N N 7.565 11.653 -24.046 -4.344 2.927 -0.023 HAL1 P07 38 P07 HAL2 HAL2 H 0 0 N N N 7.221 12.307 -22.409 -2.770 3.487 0.593 HAL2 P07 39 P07 HAL3 HAL3 H 0 0 N N N 7.029 10.550 -22.732 -2.837 2.248 -0.683 HAL3 P07 40 P07 HAJ HAJ H 0 1 N N N 2.964 11.393 -24.685 -3.300 -1.627 1.045 HAJ P07 41 P07 HAH HAH H 0 1 N N N 1.023 15.869 -24.124 -1.074 -1.480 -3.352 HAH P07 42 P07 HAD HAD H 0 1 N N N 0.947 14.814 -26.338 -2.977 -2.990 -2.968 HAD P07 43 P07 HAF HAF H 0 1 N N N 1.920 12.521 -26.701 -4.089 -3.052 -0.778 HAF P07 44 # 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 P07 CAK CAM SING N N 1 P07 CAM NBA SING N N 2 P07 NBA NAQ SING Y N 3 P07 NBA CAY SING Y N 4 P07 NAQ NAP DOUB Y N 5 P07 NAP CAX SING Y N 6 P07 CAX CAY DOUB Y N 7 P07 CAX CAT SING N N 8 P07 CAY CAU SING N N 9 P07 CAU CAI SING Y N 10 P07 CAU CAS DOUB Y N 11 P07 CAI CAE DOUB Y N 12 P07 CAE CAC SING Y N 13 P07 CAC CAG DOUB Y N 14 P07 CAG CAS SING Y N 15 P07 CAS CAW SING N N 16 P07 CAW NAO SING Y N 17 P07 CAW CAZ DOUB Y N 18 P07 NAO NAR DOUB Y N 19 P07 NAR NBB SING Y N 20 P07 NBB CAN SING N N 21 P07 NBB CAZ SING Y N 22 P07 CAN CAL SING N N 23 P07 CAZ CAV SING N N 24 P07 CAV CAT SING Y N 25 P07 CAV CAJ DOUB Y N 26 P07 CAT CAH DOUB Y N 27 P07 CAH CAD SING Y N 28 P07 CAD CAF DOUB Y N 29 P07 CAF CAJ SING Y N 30 P07 CAK HAK1 SING N N 31 P07 CAK HAK2 SING N N 32 P07 CAK HAK3 SING N N 33 P07 CAM HAM1 SING N N 34 P07 CAM HAM2 SING N N 35 P07 CAI HAI SING N N 36 P07 CAE HAE SING N N 37 P07 CAC HAC SING N N 38 P07 CAG HAG SING N N 39 P07 CAN HAN1 SING N N 40 P07 CAN HAN2 SING N N 41 P07 CAL HAL1 SING N N 42 P07 CAL HAL2 SING N N 43 P07 CAL HAL3 SING N N 44 P07 CAJ HAJ SING N N 45 P07 CAH HAH SING N N 46 P07 CAD HAD SING N N 47 P07 CAF HAF SING N N 48 # 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 P07 SMILES ACDLabs 12.01 "n1nn(c4c1c5c(c2c(nnn2CC)c3ccccc34)cccc5)CC" P07 InChI InChI 1.03 "InChI=1S/C20H18N6/c1-3-25-19-15-11-7-5-9-13(15)18-20(26(4-2)24-22-18)16-12-8-6-10-14(16)17(19)21-23-25/h5-12H,3-4H2,1-2H3/b17-14+,18-13+,19-15+,20-16+" P07 InChIKey InChI 1.03 YRZRZRBFIALCLI-MKVCYXFSSA-N P07 SMILES_CANONICAL CACTVS 3.385 "CCn1nnc2c3ccccc3c4n(CC)nnc4c5ccccc5c12" P07 SMILES CACTVS 3.385 "CCn1nnc2c3ccccc3c4n(CC)nnc4c5ccccc5c12" P07 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCn1c-2c(nn1)-c3ccccc3-c4c(nnn4CC)-c5c2cccc5" P07 SMILES "OpenEye OEToolkits" 1.7.6 "CCn1c-2c(nn1)-c3ccccc3-c4c(nnn4CC)-c5c2cccc5" # 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 P07 "SYSTEMATIC NAME" ACDLabs 12.01 ;1,8-diethyl-1,8-dihydrodibenzo[3,4:7,8][1,2,3]triazolo[4',5':5,6]cycloocta[1,2-d][1,2,3]triazole (non-preferred name) ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P07 "Create component" 2015-01-22 EBI P07 "Initial release" 2016-01-27 RCSB #