data_SR7 # _chem_comp.id SR7 _chem_comp.name "N-{2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl}quinoxaline-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H23 N7 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-14 _chem_comp.pdbx_modified_date 2013-06-21 _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 469.561 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SR7 _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 4BN5 _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 SR7 CAA CAA C 0 1 Y N N 202.752 1.847 52.238 -1.259 -4.019 -0.460 CAA SR7 1 SR7 CAB CAB C 0 1 Y N N 203.753 2.492 51.541 -0.834 -2.699 -0.445 CAB SR7 2 SR7 CAC CAC C 0 1 Y N N 203.585 2.691 50.136 0.526 -2.406 -0.603 CAC SR7 3 SR7 CAD CAD C 0 1 Y N N 202.420 2.221 49.511 1.440 -3.443 -0.775 CAD SR7 4 SR7 CAE CAE C 0 1 Y N N 201.423 1.584 50.223 1.002 -4.752 -0.788 CAE SR7 5 SR7 CAF CAF C 0 1 Y N N 201.597 1.400 51.583 -0.342 -5.040 -0.626 CAF SR7 6 SR7 CAG CAG C 0 1 Y N N 208.225 4.507 54.728 -4.657 1.288 -0.049 CAG SR7 7 SR7 CAH CAH C 0 1 Y N N 208.877 4.893 53.558 -5.882 1.030 0.621 CAH SR7 8 SR7 NAI NAI N 0 1 Y N N 208.232 4.821 52.440 -6.094 -0.168 1.178 NAI SR7 9 SR7 CAJ CAJ C 0 1 Y N N 206.949 4.358 52.469 -5.169 -1.096 1.101 CAJ SR7 10 SR7 CAK CAK C 0 1 Y N N 206.278 3.947 53.617 -3.955 -0.843 0.438 CAK SR7 11 SR7 NAL NAL N 0 1 Y N N 206.944 4.043 54.779 -3.728 0.335 -0.118 NAL SR7 12 SR7 CAM CAM C 0 1 Y N N 210.307 5.094 55.799 -5.413 3.504 -0.550 CAM SR7 13 SR7 CAN CAN C 0 1 Y N N 210.925 5.468 54.609 -6.614 3.250 0.113 CAN SR7 14 SR7 CAO CAO C 0 1 Y N N 210.178 5.361 53.466 -6.856 2.041 0.688 CAO SR7 15 SR7 CAP CAP C 0 1 Y N N 208.982 4.627 55.870 -4.447 2.551 -0.636 CAP SR7 16 SR7 CAQ CAQ C 0 1 N N N 205.373 2.923 44.062 6.780 1.266 -0.148 CAQ SR7 17 SR7 CAR CAR C 0 1 N N N 204.777 2.790 42.751 7.509 1.017 1.175 CAR SR7 18 SR7 NAS NAS N 0 1 N N N 203.696 1.814 42.844 7.054 -0.256 1.750 NAS SR7 19 SR7 CAT CAT C 0 1 N N N 202.613 2.516 43.579 5.604 -0.234 1.989 CAT SR7 20 SR7 CAU CAU C 0 1 N N N 203.081 3.833 44.300 4.875 0.014 0.666 CAU SR7 21 SR7 NAV NAV N 0 1 N N N 204.429 3.703 44.892 5.331 1.288 0.090 NAV SR7 22 SR7 NAW NAW N 0 1 Y N N 205.403 4.170 47.573 2.259 0.810 -0.716 NAW SR7 23 SR7 CAX CAX C 0 1 Y N N 206.344 3.987 48.518 0.979 1.159 -0.411 CAX SR7 24 SR7 NAY NAY N 0 1 Y N N 205.774 3.419 49.574 0.230 0.085 -0.336 NAY SR7 25 SR7 CAZ CAZ C 0 1 Y N N 204.482 3.263 49.312 0.992 -0.998 -0.589 CAZ SR7 26 SR7 CBA CBA C 0 1 Y N N 204.249 3.708 48.073 2.257 -0.575 -0.829 CBA SR7 27 SR7 SBB SBB S 0 1 Y N N 207.704 4.518 47.983 0.981 2.924 -0.267 SBB SR7 28 SR7 CBC CBC C 0 1 Y N N 207.171 5.008 46.491 2.709 3.085 -0.628 CBC SR7 29 SR7 CBD CBD C 0 1 Y N N 205.878 4.735 46.458 3.149 1.854 -0.818 CBD SR7 30 SR7 NBE NBE N 0 1 N N N 204.873 2.913 52.134 -1.758 -1.666 -0.273 NBE SR7 31 SR7 CBF CBF C 0 1 N N N 204.965 3.506 53.373 -2.923 -1.903 0.362 CBF SR7 32 SR7 OBG OBG O 0 1 N N N 204.046 3.727 54.160 -3.128 -2.988 0.872 OBG SR7 33 SR7 CBH CBH C 0 1 N N N 204.957 5.010 45.270 4.598 1.599 -1.144 CBH SR7 34 SR7 HAA HAA H 0 1 N N N 202.860 1.685 53.300 -2.307 -4.250 -0.337 HAA SR7 35 SR7 HAD HAD H 0 1 N N N 202.300 2.361 48.447 2.490 -3.223 -0.898 HAD SR7 36 SR7 HAE HAE H 0 1 N N N 200.527 1.237 49.729 1.712 -5.555 -0.921 HAE SR7 37 SR7 HAF HAF H 0 1 N N N 200.826 0.901 52.152 -0.677 -6.066 -0.637 HAF SR7 38 SR7 HAJ HAJ H 0 1 N N N 206.415 4.307 51.532 -5.341 -2.063 1.551 HAJ SR7 39 SR7 HAM HAM H 0 1 N N N 210.874 5.166 56.715 -5.248 4.471 -1.002 HAM SR7 40 SR7 HAN HAN H 0 1 N N N 211.944 5.825 54.588 -7.365 4.025 0.167 HAN SR7 41 SR7 HAO HAO H 0 1 N N N 210.596 5.637 52.509 -7.792 1.859 1.194 HAO SR7 42 SR7 HAP HAP H 0 1 N N N 208.557 4.361 56.827 -3.522 2.761 -1.153 HAP SR7 43 SR7 HAQ HAQ H 0 1 N N N 205.534 1.929 44.506 7.095 2.224 -0.562 HAQ SR7 44 SR7 HAQA HAQA H 0 0 N N N 206.335 3.451 43.987 7.021 0.469 -0.852 HAQA SR7 45 SR7 HAR HAR H 0 1 N N N 204.376 3.761 42.423 8.583 0.972 0.995 HAR SR7 46 SR7 HARA HARA H 0 0 N N N 205.533 2.443 42.031 7.290 1.829 1.868 HARA SR7 47 SR7 HNAS HNAS H 0 0 N N N 203.386 1.544 41.932 7.311 -1.032 1.159 HNAS SR7 48 SR7 HAT HAT H 0 1 N N N 201.821 2.777 42.862 5.289 -1.192 2.403 HAT SR7 49 SR7 HATA HATA H 0 0 N N N 202.209 1.830 44.338 5.363 0.563 2.692 HATA SR7 50 SR7 HAU HAU H 0 1 N N N 203.095 4.652 43.566 5.095 -0.797 -0.028 HAU SR7 51 SR7 HAUA HAUA H 0 0 N N N 202.365 4.071 45.101 3.801 0.060 0.845 HAUA SR7 52 SR7 HBA HBA H 0 1 N N N 203.297 3.697 47.564 3.106 -1.199 -1.064 HBA SR7 53 SR7 HBC HBC H 0 1 N N N 207.760 5.458 45.706 3.283 3.999 -0.677 HBC SR7 54 SR7 HNBE HNBE H 0 0 N N N 205.727 2.785 51.630 -1.562 -0.778 -0.610 HNBE SR7 55 SR7 HBH HBH H 0 1 N N N 205.522 5.454 44.437 5.028 2.487 -1.608 HBH SR7 56 SR7 HBHA HBHA H 0 0 N N N 204.141 5.687 45.562 4.673 0.757 -1.833 HBHA SR7 57 # 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 SR7 CAB CAA DOUB Y N 1 SR7 CAF CAA SING Y N 2 SR7 CAA HAA SING N N 3 SR7 CAC CAB SING Y N 4 SR7 CAB NBE SING N N 5 SR7 CAZ CAC SING N N 6 SR7 CAD CAC DOUB Y N 7 SR7 CAD CAE SING Y N 8 SR7 CAD HAD SING N N 9 SR7 CAE CAF DOUB Y N 10 SR7 CAE HAE SING N N 11 SR7 CAF HAF SING N N 12 SR7 CAH CAG DOUB Y N 13 SR7 CAG NAL SING Y N 14 SR7 CAG CAP SING Y N 15 SR7 NAI CAH SING Y N 16 SR7 CAO CAH SING Y N 17 SR7 NAI CAJ DOUB Y N 18 SR7 CAJ CAK SING Y N 19 SR7 CAJ HAJ SING N N 20 SR7 CBF CAK SING N N 21 SR7 CAK NAL DOUB Y N 22 SR7 CAN CAM SING Y N 23 SR7 CAM CAP DOUB Y N 24 SR7 CAM HAM SING N N 25 SR7 CAO CAN DOUB Y N 26 SR7 CAN HAN SING N N 27 SR7 CAO HAO SING N N 28 SR7 CAP HAP SING N N 29 SR7 CAR CAQ SING N N 30 SR7 CAQ NAV SING N N 31 SR7 CAQ HAQ SING N N 32 SR7 CAQ HAQA SING N N 33 SR7 CAR NAS SING N N 34 SR7 CAR HAR SING N N 35 SR7 CAR HARA SING N N 36 SR7 NAS CAT SING N N 37 SR7 NAS HNAS SING N N 38 SR7 CAT CAU SING N N 39 SR7 CAT HAT SING N N 40 SR7 CAT HATA SING N N 41 SR7 CAU NAV SING N N 42 SR7 CAU HAU SING N N 43 SR7 CAU HAUA SING N N 44 SR7 NAV CBH SING N N 45 SR7 CBD NAW SING Y N 46 SR7 NAW CBA SING Y N 47 SR7 NAW CAX SING Y N 48 SR7 SBB CAX SING Y N 49 SR7 CAX NAY DOUB Y N 50 SR7 CAZ NAY SING Y N 51 SR7 CBA CAZ DOUB Y N 52 SR7 CBA HBA SING N N 53 SR7 CBC SBB SING Y N 54 SR7 CBD CBC DOUB Y N 55 SR7 CBC HBC SING N N 56 SR7 CBH CBD SING N N 57 SR7 NBE CBF SING N N 58 SR7 NBE HNBE SING N N 59 SR7 CBF OBG DOUB N N 60 SR7 CBH HBH SING N N 61 SR7 CBH HBHA SING N N 62 # 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 SR7 SMILES ACDLabs 12.01 "O=C(c1nc2c(nc1)cccc2)Nc6c(c3nc4scc(n4c3)CN5CCNCC5)cccc6" SR7 InChI InChI 1.03 "InChI=1S/C25H23N7OS/c33-24(22-13-27-20-7-3-4-8-21(20)28-22)29-19-6-2-1-5-18(19)23-15-32-17(16-34-25(32)30-23)14-31-11-9-26-10-12-31/h1-8,13,15-16,26H,9-12,14H2,(H,29,33)" SR7 InChIKey InChI 1.03 IASPBORHOMBZMY-UHFFFAOYSA-N SR7 SMILES_CANONICAL CACTVS 3.370 "O=C(Nc1ccccc1c2cn3c(CN4CCNCC4)csc3n2)c5cnc6ccccc6n5" SR7 SMILES CACTVS 3.370 "O=C(Nc1ccccc1c2cn3c(CN4CCNCC4)csc3n2)c5cnc6ccccc6n5" SR7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)c2cn3c(csc3n2)CN4CCNCC4)NC(=O)c5cnc6ccccc6n5" SR7 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)c2cn3c(csc3n2)CN4CCNCC4)NC(=O)c5cnc6ccccc6n5" # 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 SR7 "SYSTEMATIC NAME" ACDLabs 12.01 "N-{2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl}quinoxaline-2-carboxamide" SR7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]quinoxaline-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 SR7 "Create component" 2013-05-14 EBI SR7 "Initial release" 2013-06-26 RCSB #