data_3X3 # _chem_comp.id 3X3 _chem_comp.name "5-[2-(FURAN-2-YLMETHOXY)PHENYL]-2-PHENYLTETRAZOLE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H14 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-18 _chem_comp.pdbx_modified_date 2014-09-05 _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 318.329 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3X3 _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 4BO9 _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 3X3 CAB CAB C 0 1 Y N N 28.246 130.376 34.237 -4.112 -1.895 -0.012 CAB 3X3 1 3X3 CAA CAA C 0 1 Y N N 27.723 131.460 33.543 -5.456 -2.213 -0.007 CAA 3X3 2 3X3 CAG CAG C 0 1 Y N N 26.554 131.299 32.837 -6.405 -1.207 0.008 CAG 3X3 3 3X3 CAH CAH C 0 1 Y N N 25.909 130.067 32.840 -6.013 0.118 0.018 CAH 3X3 4 3X3 CAI CAI C 0 1 Y N N 26.417 128.995 33.535 -4.670 0.443 0.013 CAI 3X3 5 3X3 CAC CAC C 0 1 Y N N 27.578 129.149 34.240 -3.714 -0.564 -0.002 CAC 3X3 6 3X3 NAD NAD N 0 1 Y N N 28.098 128.116 34.886 -2.351 -0.238 -0.007 NAD 3X3 7 3X3 NAJ NAJ N 0 1 Y N N 29.323 128.111 35.352 -1.802 1.054 0.003 NAJ 3X3 8 3X3 NAE NAE N 0 1 Y N N 27.545 126.987 35.098 -1.365 -1.069 -0.015 NAE 3X3 9 3X3 NAF NAF N 0 1 Y N N 28.350 126.229 35.714 -0.253 -0.424 -0.017 NAF 3X3 10 3X3 CAK CAK C 0 1 Y N N 29.487 126.915 35.881 -0.492 0.892 -0.007 CAK 3X3 11 3X3 CAN CAN C 0 1 Y N N 30.579 126.467 36.510 0.527 1.970 -0.002 CAN 3X3 12 3X3 CAO CAO C 0 1 Y N N 30.615 125.112 36.829 0.133 3.305 0.013 CAO 3X3 13 3X3 CAP CAP C 0 1 Y N N 31.697 124.594 37.508 1.085 4.305 0.017 CAP 3X3 14 3X3 CAX CAX C 0 1 Y N N 32.753 125.417 37.883 2.431 3.984 0.006 CAX 3X3 15 3X3 CAW CAW C 0 1 Y N N 32.746 126.756 37.572 2.833 2.662 -0.010 CAW 3X3 16 3X3 CAV CAV C 0 1 Y N N 31.664 127.277 36.886 1.888 1.649 -0.007 CAV 3X3 17 3X3 OAU OAU O 0 1 N N N 31.618 128.606 36.596 2.282 0.349 -0.016 OAU 3X3 18 3X3 CAT CAT C 0 1 N N N 32.798 129.212 36.008 3.689 0.098 -0.022 CAT 3X3 19 3X3 CAS CAS C 0 1 Y N N 32.366 130.575 35.509 3.933 -1.389 -0.031 CAS 3X3 20 3X3 OAR OAR O 0 1 Y N N 32.103 131.502 36.244 4.063 -2.171 1.053 OAR 3X3 21 3X3 CAQ CAQ C 0 1 Y N N 31.716 132.587 35.381 4.271 -3.441 0.667 CAQ 3X3 22 3X3 CAM CAM C 0 1 Y N N 32.197 130.900 34.227 4.053 -2.160 -1.128 CAM 3X3 23 3X3 CAL CAL C 0 1 Y N N 31.791 132.170 34.137 4.275 -3.481 -0.677 CAL 3X3 24 3X3 HAB HAB H 0 1 N N N 29.175 130.483 34.778 -3.371 -2.680 -0.019 HAB 3X3 25 3X3 HAA HAA H 0 1 N N N 28.227 132.415 33.558 -5.766 -3.247 -0.016 HAA 3X3 26 3X3 HAG HAG H 0 1 N N N 26.138 132.127 32.282 -7.456 -1.459 0.012 HAG 3X3 27 3X3 HAH HAH H 0 1 N N N 24.990 129.950 32.285 -6.757 0.901 0.029 HAH 3X3 28 3X3 HAI HAI H 0 1 N N N 25.906 128.044 33.524 -4.364 1.478 0.020 HAI 3X3 29 3X3 HAO HAO H 0 1 N N N 29.796 124.468 36.545 -0.917 3.559 0.021 HAO 3X3 30 3X3 HAP HAP H 0 1 N N N 31.725 123.542 37.750 0.778 5.340 0.028 HAP 3X3 31 3X3 HAX HAX H 0 1 N N N 33.589 124.999 38.425 3.171 4.771 0.009 HAX 3X3 32 3X3 HAW HAW H 0 1 N N N 33.572 127.391 37.859 3.885 2.419 -0.019 HAW 3X3 33 3X3 HAT1 HAT1 H 0 0 N N N 33.591 129.316 36.764 4.135 0.545 -0.910 HAT1 3X3 34 3X3 HAT2 HAT2 H 0 0 N N N 33.166 128.599 35.172 4.139 0.534 0.870 HAT2 3X3 35 3X3 HAM HAM H 0 1 N N N 32.363 130.238 33.390 3.992 -1.831 -2.155 HAM 3X3 36 3X3 HAQ HAQ H 0 1 N N N 31.416 133.574 35.701 4.414 -4.285 1.325 HAQ 3X3 37 3X3 HAL HAL H 0 1 N N N 31.573 132.730 33.240 4.419 -4.356 -1.294 HAL 3X3 38 # 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 3X3 CAB CAA SING Y N 1 3X3 CAB CAC DOUB Y N 2 3X3 CAA CAG DOUB Y N 3 3X3 CAG CAH SING Y N 4 3X3 CAH CAI DOUB Y N 5 3X3 CAI CAC SING Y N 6 3X3 CAC NAD SING N N 7 3X3 NAD NAJ SING Y N 8 3X3 NAD NAE SING Y N 9 3X3 NAJ CAK DOUB Y N 10 3X3 NAE NAF DOUB Y N 11 3X3 NAF CAK SING Y N 12 3X3 CAK CAN SING N N 13 3X3 CAN CAO SING Y N 14 3X3 CAN CAV DOUB Y N 15 3X3 CAO CAP DOUB Y N 16 3X3 CAP CAX SING Y N 17 3X3 CAX CAW DOUB Y N 18 3X3 CAW CAV SING Y N 19 3X3 CAV OAU SING N N 20 3X3 OAU CAT SING N N 21 3X3 CAT CAS SING N N 22 3X3 CAS OAR SING Y N 23 3X3 CAS CAM DOUB Y N 24 3X3 CAM CAL SING Y N 25 3X3 CAQ CAL DOUB Y N 26 3X3 CAQ OAR SING Y N 27 3X3 CAB HAB SING N N 28 3X3 CAA HAA SING N N 29 3X3 CAG HAG SING N N 30 3X3 CAH HAH SING N N 31 3X3 CAI HAI SING N N 32 3X3 CAO HAO SING N N 33 3X3 CAP HAP SING N N 34 3X3 CAX HAX SING N N 35 3X3 CAW HAW SING N N 36 3X3 CAT HAT1 SING N N 37 3X3 CAT HAT2 SING N N 38 3X3 CAM HAM SING N N 39 3X3 CAQ HAQ SING N N 40 3X3 CAL HAL SING N N 41 # 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 3X3 SMILES ACDLabs 12.01 "O(c3c(c1nn(nn1)c2ccccc2)cccc3)Cc4occc4" 3X3 InChI InChI 1.03 "InChI=1S/C18H14N4O2/c1-2-7-14(8-3-1)22-20-18(19-21-22)16-10-4-5-11-17(16)24-13-15-9-6-12-23-15/h1-12H,13H2" 3X3 InChIKey InChI 1.03 SEBHGPQMDPTLAQ-UHFFFAOYSA-N 3X3 SMILES_CANONICAL CACTVS 3.385 "C(Oc1ccccc1c2nnn(n2)c3ccccc3)c4occc4" 3X3 SMILES CACTVS 3.385 "C(Oc1ccccc1c2nnn(n2)c3ccccc3)c4occc4" 3X3 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)n2nc(nn2)c3ccccc3OCc4ccco4" 3X3 SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)n2nc(nn2)c3ccccc3OCc4ccco4" # 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 3X3 "SYSTEMATIC NAME" ACDLabs 12.01 "5-[2-(furan-2-ylmethoxy)phenyl]-2-phenyl-2H-tetrazole" 3X3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-[2-(furan-2-ylmethoxy)phenyl]-2-phenyl-1,2,3,4-tetrazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3X3 "Create component" 2013-05-18 EBI 3X3 "Initial release" 2013-09-18 RCSB 3X3 "Modify descriptor" 2014-09-05 RCSB #