data_HA3 # _chem_comp.id HA3 _chem_comp.name "N-hydroxy-5-[(3-phenyl-5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)carbonyl]thiophene-2-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C18 H16 N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-03-17 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 368.410 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HA3 _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 2VQM _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 HA3 CAA CAA C 0 1 Y N N 17.368 -5.084 -9.304 17.368 -5.084 -9.304 CAA HA3 1 HA3 CAB CAB C 0 1 Y N N 17.023 -5.288 -10.638 17.023 -5.288 -10.638 CAB HA3 2 HA3 CAC CAC C 0 1 Y N N 17.075 -6.570 -11.194 17.075 -6.570 -11.194 CAC HA3 3 HA3 CAD CAD C 0 1 Y N N 17.488 -7.646 -10.402 17.488 -7.646 -10.402 CAD HA3 4 HA3 CAE CAE C 0 1 Y N N 17.838 -7.438 -9.071 17.838 -7.438 -9.071 CAE HA3 5 HA3 CAF CAF C 0 1 Y N N 17.778 -6.152 -8.500 17.778 -6.152 -8.500 CAF HA3 6 HA3 CAG CAG C 0 1 Y N N 18.147 -5.907 -7.167 18.147 -5.907 -7.167 CAG HA3 7 HA3 CAH CAH C 0 1 Y N N 17.787 -4.909 -6.345 17.787 -4.909 -6.345 CAH HA3 8 HA3 NAI NAI N 0 1 Y N N 18.409 -5.047 -5.161 18.409 -5.047 -5.161 NAI HA3 9 HA3 CAJ CAJ C 0 1 Y N N 19.199 -6.121 -5.168 19.199 -6.121 -5.168 CAJ HA3 10 HA3 CAK CAK C 0 1 N N N 20.123 -6.699 -4.048 20.123 -6.699 -4.048 CAK HA3 11 HA3 NAL NAL N 0 1 Y N N 19.058 -6.703 -6.459 19.058 -6.703 -6.459 NAL HA3 12 HA3 CAM CAM C 0 1 N N N 19.776 -7.912 -6.862 19.776 -7.912 -6.862 CAM HA3 13 HA3 CAN CAN C 0 1 N N N 21.004 -8.017 -6.008 21.004 -8.017 -6.008 CAN HA3 14 HA3 NAO NAO N 0 1 N N N 20.606 -7.987 -4.594 20.606 -7.987 -4.594 NAO HA3 15 HA3 CAP CAP C 0 1 N N N 20.627 -9.159 -3.970 20.627 -9.159 -3.970 CAP HA3 16 HA3 OAQ OAQ O 0 1 N N N 21.023 -10.152 -4.600 21.023 -10.152 -4.600 OAQ HA3 17 HA3 CAR CAR C 0 1 Y N N 20.353 -9.382 -2.522 20.353 -9.382 -2.522 CAR HA3 18 HA3 SAS SAS S 0 1 Y N N 19.807 -10.842 -1.924 19.807 -10.842 -1.924 SAS HA3 19 HA3 CAT CAT C 0 1 Y N N 20.699 -8.563 -1.527 20.699 -8.563 -1.527 CAT HA3 20 HA3 CAU CAU C 0 1 Y N N 20.449 -9.070 -0.300 20.449 -9.070 -0.300 CAU HA3 21 HA3 CAV CAV C 0 1 Y N N 19.946 -10.307 -0.335 19.946 -10.307 -0.335 CAV HA3 22 HA3 CAW CAW C 0 1 N N N 19.566 -11.153 0.867 19.566 -11.153 0.867 CAW HA3 23 HA3 OAY OAY O 0 1 N N N 19.364 -12.358 0.713 19.364 -12.358 0.713 OAY HA3 24 HA3 NAX NAX N 0 1 N N N 19.502 -10.507 2.041 19.502 -10.507 2.041 NAX HA3 25 HA3 OAZ OAZ O 0 1 N N N 19.166 -11.205 3.160 19.166 -11.205 3.160 OAZ HA3 26 HA3 HAA HAA H 0 1 N N N 17.318 -4.089 -8.886 17.318 -4.089 -8.886 HAA HA3 27 HA3 HAB HAB H 0 1 N N N 16.714 -4.451 -11.246 16.713 -4.451 -11.247 HAB HA3 28 HA3 HAC HAC H 0 1 N N N 16.799 -6.728 -12.226 16.799 -6.728 -12.226 HAC HA3 29 HA3 HAD HAD H 0 1 N N N 17.535 -8.639 -10.823 17.535 -8.639 -10.823 HAD HA3 30 HA3 HAE HAE H 0 1 N N N 18.160 -8.274 -8.468 18.160 -8.274 -8.468 HAE HA3 31 HA3 HAH HAH H 0 1 N N N 17.101 -4.114 -6.597 17.101 -4.114 -6.597 HAH HA3 32 HA3 HAK1 1HAK H 0 0 N N N 20.961 -6.019 -3.834 20.961 -6.019 -3.834 HAK1 HA3 33 HA3 HAK2 2HAK H 0 0 N N N 19.591 -6.825 -3.094 19.591 -6.825 -3.093 HAK2 HA3 34 HA3 HAM1 1HAM H 0 0 N N N 19.138 -8.796 -6.717 19.138 -8.796 -6.717 HAM1 HA3 35 HA3 HAM2 2HAM H 0 0 N N N 20.050 -7.860 -7.926 20.050 -7.860 -7.926 HAM2 HA3 36 HA3 HAN1 1HAN H 0 0 N N N 21.526 -8.961 -6.225 21.526 -8.961 -6.225 HAN1 HA3 37 HA3 HAN2 2HAN H 0 0 N N N 21.679 -7.175 -6.222 21.679 -7.175 -6.222 HAN2 HA3 38 HA3 HAT HAT H 0 1 N N N 21.137 -7.589 -1.687 21.137 -7.589 -1.687 HAT HA3 39 HA3 HAU HAU H 0 1 N N N 20.637 -8.530 0.616 20.637 -8.530 0.616 HAU HA3 40 HA3 HAX HAX H 0 1 N N N 19.698 -9.528 2.093 19.698 -9.528 2.093 HAX HA3 41 HA3 HAZ HAZ H 0 1 N N N 19.088 -12.127 2.947 19.088 -12.127 2.947 HAZ HA3 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 HA3 CAA CAB SING Y N 1 HA3 CAA CAF DOUB Y N 2 HA3 CAB CAC DOUB Y N 3 HA3 CAC CAD SING Y N 4 HA3 CAD CAE DOUB Y N 5 HA3 CAE CAF SING Y N 6 HA3 CAF CAG SING Y N 7 HA3 CAG CAH DOUB Y N 8 HA3 CAG NAL SING Y N 9 HA3 CAH NAI SING Y N 10 HA3 NAI CAJ DOUB Y N 11 HA3 CAJ CAK SING N N 12 HA3 CAJ NAL SING Y N 13 HA3 CAK NAO SING N N 14 HA3 NAL CAM SING N N 15 HA3 CAM CAN SING N N 16 HA3 CAN NAO SING N N 17 HA3 NAO CAP SING N N 18 HA3 CAP OAQ DOUB N N 19 HA3 CAP CAR SING N N 20 HA3 CAR SAS SING Y N 21 HA3 CAR CAT DOUB Y N 22 HA3 SAS CAV SING Y N 23 HA3 CAT CAU SING Y N 24 HA3 CAU CAV DOUB Y N 25 HA3 CAV CAW SING N N 26 HA3 CAW OAY DOUB N N 27 HA3 CAW NAX SING N N 28 HA3 NAX OAZ SING N N 29 HA3 CAA HAA SING N N 30 HA3 CAB HAB SING N N 31 HA3 CAC HAC SING N N 32 HA3 CAD HAD SING N N 33 HA3 CAE HAE SING N N 34 HA3 CAH HAH SING N N 35 HA3 CAK HAK1 SING N N 36 HA3 CAK HAK2 SING N N 37 HA3 CAM HAM1 SING N N 38 HA3 CAM HAM2 SING N N 39 HA3 CAN HAN1 SING N N 40 HA3 CAN HAN2 SING N N 41 HA3 CAT HAT SING N N 42 HA3 CAU HAU SING N N 43 HA3 NAX HAX SING N N 44 HA3 OAZ HAZ 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 HA3 SMILES ACDLabs 10.04 "O=C(c1sc(C(=O)NO)cc1)N4Cc3ncc(c2ccccc2)n3CC4" HA3 SMILES_CANONICAL CACTVS 3.341 "ONC(=O)c1sc(cc1)C(=O)N2CCn3c(C2)ncc3c4ccccc4" HA3 SMILES CACTVS 3.341 "ONC(=O)c1sc(cc1)C(=O)N2CCn3c(C2)ncc3c4ccccc4" HA3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2cnc3n2CCN(C3)C(=O)c4ccc(s4)C(=O)NO" HA3 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2cnc3n2CCN(C3)C(=O)c4ccc(s4)C(=O)NO" HA3 InChI InChI 1.03 "InChI=1S/C18H16N4O3S/c23-17(20-25)14-6-7-15(26-14)18(24)21-8-9-22-13(10-19-16(22)11-21)12-4-2-1-3-5-12/h1-7,10,25H,8-9,11H2,(H,20,23)" HA3 InChIKey InChI 1.03 SMSIXMLQOONOQQ-UHFFFAOYSA-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 HA3 "SYSTEMATIC NAME" ACDLabs 10.04 "N-hydroxy-5-[(3-phenyl-5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)carbonyl]thiophene-2-carboxamide" HA3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-hydroxy-5-[(3-phenyl-6,8-dihydro-5H-imidazo[2,1-c]pyrazin-7-yl)carbonyl]thiophene-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HA3 "Create component" 2008-03-17 EBI HA3 "Modify aromatic_flag" 2011-06-04 RCSB HA3 "Modify descriptor" 2011-06-04 RCSB #