data_07T # _chem_comp.id 07T _chem_comp.name "6-(3-aminobenzyl)-4-methyl-2-methylsulfinyl-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H16 N4 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-10-05 _chem_comp.pdbx_modified_date 2012-09-07 _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 372.465 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 07T _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 3U2Z _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 07T OAD OAD O 0 1 N N N 11.451 5.765 13.410 2.047 -1.579 1.346 OAD 07T 1 07T CAR CAR C 0 1 N N N 11.401 4.716 14.022 1.508 -0.503 1.141 CAR 07T 2 07T CAV CAV C 0 1 Y N N 10.411 3.769 13.767 0.149 -0.445 0.767 CAV 07T 3 07T NAW NAW N 0 1 Y N N 9.360 3.645 12.946 -0.813 -1.402 0.557 NAW 07T 4 07T CAA CAA C 0 1 N N N 8.922 4.672 11.930 -0.603 -2.846 0.692 CAA 07T 5 07T CAT CAT C 0 1 Y N N 8.717 2.485 13.124 -2.019 -0.800 0.196 CAT 07T 6 07T CAK CAK C 0 1 Y N N 7.650 1.775 12.666 -3.327 -1.169 -0.140 CAK 07T 7 07T CAQ CAQ C 0 1 Y N N 7.483 0.586 13.269 -4.154 -0.170 -0.419 CAQ 07T 8 07T SAY SAY S 0 1 N N R 6.243 -0.577 13.005 -5.847 -0.361 -0.869 SAY 07T 9 07T CAB CAB C 0 1 N N N 5.754 -0.948 14.679 -6.702 -0.313 0.729 CAB 07T 10 07T OAE OAE O 0 1 N N N 5.061 0.159 12.440 -6.122 0.833 -1.590 OAE 07T 11 07T SAN SAN S 0 1 Y N N 8.652 0.330 14.404 -3.322 1.370 -0.275 SAN 07T 12 07T CAU CAU C 0 1 Y N N 9.410 1.824 14.146 -1.825 0.563 0.176 CAU 07T 13 07T CAS CAS C 0 1 Y N N 10.468 2.627 14.536 -0.429 0.808 0.543 CAS 07T 14 07T CAJ CAJ C 0 1 N N N 11.478 2.490 15.478 0.352 1.977 0.693 CAJ 07T 15 07T NAM NAM N 0 1 N N N 12.386 3.436 15.662 1.605 1.884 1.039 NAM 07T 16 07T NAX NAX N 0 1 N N N 12.365 4.481 15.013 2.205 0.644 1.276 NAX 07T 17 07T CAL CAL C 0 1 N N N 13.433 5.487 15.216 3.615 0.589 1.670 CAL 07T 18 07T CAP CAP C 0 1 Y N N 14.434 5.105 14.094 4.478 0.500 0.437 CAP 07T 19 07T CAI CAI C 0 1 Y N N 14.541 5.884 12.935 4.808 -0.735 -0.085 CAI 07T 20 07T CAH CAH C 0 1 Y N N 15.176 3.938 14.231 4.932 1.655 -0.172 CAH 07T 21 07T CAF CAF C 0 1 Y N N 16.051 3.548 13.252 5.723 1.577 -1.304 CAF 07T 22 07T CAG CAG C 0 1 Y N N 16.171 4.325 12.090 6.062 0.346 -1.829 CAG 07T 23 07T CAO CAO C 0 1 Y N N 15.417 5.485 11.933 5.599 -0.816 -1.225 CAO 07T 24 07T NAC NAC N 0 1 N N N 15.543 6.235 10.843 5.939 -2.063 -1.753 NAC 07T 25 07T H1 H1 H 0 1 N N N 9.600 5.537 11.967 -0.281 -3.257 -0.265 H1 07T 26 07T H2 H2 H 0 1 N N N 8.949 4.227 10.924 0.163 -3.033 1.444 H2 07T 27 07T H3 H3 H 0 1 N N N 7.897 5.000 12.159 -1.536 -3.322 0.996 H3 07T 28 07T H4 H4 H 0 1 N N N 6.995 2.136 11.887 -3.642 -2.202 -0.171 H4 07T 29 07T H5 H5 H 0 1 N N N 4.743 -0.555 14.862 -6.504 0.641 1.219 H5 07T 30 07T H6 H6 H 0 1 N N N 5.756 -2.038 14.828 -7.775 -0.424 0.571 H6 07T 31 07T H7 H7 H 0 1 N N N 6.462 -0.481 15.380 -6.342 -1.126 1.359 H7 07T 32 07T H9 H9 H 0 1 N N N 11.524 1.591 16.075 -0.089 2.947 0.520 H9 07T 33 07T H10 H10 H 0 1 N N N 13.884 5.419 16.217 3.872 1.488 2.229 H10 07T 34 07T H11 H11 H 0 1 N N N 13.061 6.517 15.109 3.783 -0.288 2.295 H11 07T 35 07T H12 H12 H 0 1 N N N 13.951 6.782 12.822 4.453 -1.637 0.392 H12 07T 36 07T H13 H13 H 0 1 N N N 15.062 3.333 15.118 4.669 2.619 0.236 H13 07T 37 07T H14 H14 H 0 1 N N N 16.642 2.652 13.373 6.077 2.481 -1.778 H14 07T 38 07T H15 H15 H 0 1 N N N 16.854 4.021 11.311 6.680 0.286 -2.713 H15 07T 39 07T H16 H16 H 0 1 N N N 14.928 7.021 10.905 6.500 -2.119 -2.543 H16 07T 40 07T H17 H17 H 0 1 N N N 16.487 6.556 10.767 5.615 -2.874 -1.330 H17 07T 41 # 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 07T NAC CAO SING N N 1 07T CAA NAW SING N N 2 07T CAO CAG DOUB Y N 3 07T CAO CAI SING Y N 4 07T CAG CAF SING Y N 5 07T OAE SAY DOUB N N 6 07T CAK CAT SING Y N 7 07T CAK CAQ DOUB Y N 8 07T CAI CAP DOUB Y N 9 07T NAW CAT SING Y N 10 07T NAW CAV SING Y N 11 07T SAY CAQ SING N N 12 07T SAY CAB SING N N 13 07T CAT CAU DOUB Y N 14 07T CAF CAH DOUB Y N 15 07T CAQ SAN SING Y N 16 07T OAD CAR DOUB N N 17 07T CAV CAR SING N N 18 07T CAV CAS DOUB Y N 19 07T CAR NAX SING N N 20 07T CAP CAH SING Y N 21 07T CAP CAL SING N N 22 07T CAU SAN SING Y N 23 07T CAU CAS SING Y N 24 07T CAS CAJ SING N N 25 07T NAX CAL SING N N 26 07T NAX NAM SING N N 27 07T CAJ NAM DOUB N N 28 07T CAA H1 SING N N 29 07T CAA H2 SING N N 30 07T CAA H3 SING N N 31 07T CAK H4 SING N N 32 07T CAB H5 SING N N 33 07T CAB H6 SING N N 34 07T CAB H7 SING N N 35 07T CAJ H9 SING N N 36 07T CAL H10 SING N N 37 07T CAL H11 SING N N 38 07T CAI H12 SING N N 39 07T CAH H13 SING N N 40 07T CAF H14 SING N N 41 07T CAG H15 SING N N 42 07T NAC H16 SING N N 43 07T NAC H17 SING N N 44 # 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 07T SMILES ACDLabs 12.01 "O=C1N(N=Cc3c1n(c2cc(sc23)S(=O)C)C)Cc4cccc(N)c4" 07T InChI InChI 1.03 "InChI=1S/C17H16N4O2S2/c1-20-13-7-14(25(2)23)24-16(13)12-8-19-21(17(22)15(12)20)9-10-4-3-5-11(18)6-10/h3-8H,9,18H2,1-2H3/t25-/m1/s1" 07T InChIKey InChI 1.03 ZWKJWVSEDISQIS-RUZDIDTESA-N 07T SMILES_CANONICAL CACTVS 3.370 "Cn1c2cc(sc2c3C=NN(Cc4cccc(N)c4)C(=O)c13)[S@@](C)=O" 07T SMILES CACTVS 3.370 "Cn1c2cc(sc2c3C=NN(Cc4cccc(N)c4)C(=O)c13)[S](C)=O" 07T SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cn1c2cc(sc2c3c1C(=O)N(N=C3)Cc4cccc(c4)N)[S@](=O)C" 07T SMILES "OpenEye OEToolkits" 1.7.2 "Cn1c2cc(sc2c3c1C(=O)N(N=C3)Cc4cccc(c4)N)S(=O)C" # 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 07T "SYSTEMATIC NAME" ACDLabs 12.01 "6-(3-aminobenzyl)-4-methyl-2-[(R)-methylsulfinyl]-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 07T "Create component" 2011-10-05 RCSB 07T "Modify name" 2011-10-13 RCSB 07T "Initial release" 2012-09-07 RCSB #