data_NZT # _chem_comp.id NZT _chem_comp.name "N-(4-{[4-(pyrazin-2-yl)piperazin-1-yl]carbonyl}phenyl)quinoline-8-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H22 N6 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-24 _chem_comp.pdbx_modified_date 2012-10-05 _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 474.535 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NZT _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 4G1N _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 NZT CAI CAI C 0 1 Y N N -0.769 -16.454 45.378 2.804 0.999 2.009 CAI NZT 1 NZT CAE CAE C 0 1 Y N N -0.964 -16.178 44.038 2.141 2.215 2.157 CAE NZT 2 NZT CAO CAO C 0 1 Y N N 0.058 -16.369 43.111 2.195 3.164 1.181 CAO NZT 3 NZT CBD CBD C 0 1 Y N N 1.278 -16.840 43.566 2.930 2.914 0.011 CBD NZT 4 NZT CAN CAN C 0 1 Y N N 2.305 -17.032 42.647 3.012 3.868 -1.021 CAN NZT 5 NZT CAD CAD C 0 1 Y N N 3.517 -17.513 43.109 3.744 3.556 -2.130 CAD NZT 6 NZT CAF CAF C 0 1 Y N N 3.685 -17.787 44.474 4.384 2.321 -2.217 CAF NZT 7 NZT NAW NAW N 0 1 Y N N 2.636 -17.587 45.386 4.305 1.434 -1.254 NAW NZT 8 NZT CBE CBE C 0 1 Y N N 1.469 -17.121 44.936 3.605 1.677 -0.141 CBE NZT 9 NZT CBC CBC C 0 1 Y N N 0.447 -16.922 45.836 3.524 0.723 0.888 CBC NZT 10 NZT S1 S1 S 0 1 N N N 0.677 -17.319 47.550 4.360 -0.820 0.730 S1 NZT 11 NZT OAB OAB O 0 1 N N N -0.573 -16.965 48.359 5.681 -0.520 0.303 OAB NZT 12 NZT OAC OAC O 0 1 N N N 0.911 -18.806 47.581 4.072 -1.554 1.912 OAC NZT 13 NZT NAX NAX N 0 1 N N N 1.986 -16.538 48.225 3.641 -1.641 -0.516 NAX NZT 14 NZT CAZ CAZ C 0 1 Y N N 1.959 -15.253 48.656 2.297 -1.987 -0.438 CAZ NZT 15 NZT CAJ CAJ C 0 1 Y N N 1.085 -14.797 49.662 1.458 -1.767 -1.527 CAJ NZT 16 NZT CAL CAL C 0 1 Y N N 1.131 -13.464 50.107 0.127 -2.108 -1.452 CAL NZT 17 NZT CAK CAK C 0 1 Y N N 2.896 -14.365 48.121 1.793 -2.556 0.729 CAK NZT 18 NZT CAM CAM C 0 1 Y N N 2.943 -13.038 48.558 0.463 -2.899 0.809 CAM NZT 19 NZT CBA CBA C 0 1 Y N N 2.052 -12.563 49.539 -0.383 -2.675 -0.281 CBA NZT 20 NZT CAY CAY C 0 1 N N N 2.148 -11.205 49.954 -1.809 -3.042 -0.197 CAY NZT 21 NZT OAA OAA O 0 1 N N N 2.575 -10.997 51.093 -2.134 -4.122 0.256 OAA NZT 22 NZT NBF NBF N 0 1 N N N 1.868 -10.167 49.101 -2.753 -2.178 -0.624 NBF NZT 23 NZT CAQ CAQ C 0 1 N N N 1.333 -10.448 47.726 -2.380 -0.906 -1.261 CAQ NZT 24 NZT CAS CAS C 0 1 N N N 0.189 -9.480 47.374 -3.137 0.228 -0.563 CAS NZT 25 NZT CAR CAR C 0 1 N N N 2.057 -8.734 49.561 -4.183 -2.487 -0.470 CAR NZT 26 NZT CAT CAT C 0 1 N N N 1.103 -7.666 48.929 -4.868 -1.293 0.203 CAT NZT 27 NZT NBG NBG N 0 1 N N N 0.697 -8.077 47.552 -4.575 -0.071 -0.569 NBG NZT 28 NZT CBB CBB C 0 1 Y N N 0.904 -7.373 46.414 -5.311 1.007 -0.091 CBB NZT 29 NZT NAV NAV N 0 1 Y N N -0.131 -7.273 45.553 -4.693 2.115 0.294 NAV NZT 30 NZT CAH CAH C 0 1 Y N N 0.010 -6.640 44.320 -5.396 3.139 0.748 CAH NZT 31 NZT CAG CAG C 0 1 Y N N 1.239 -6.097 43.982 -6.773 3.056 0.821 CAG NZT 32 NZT NAU NAU N 0 1 Y N N 2.346 -6.169 44.835 -7.394 1.952 0.438 NAU NZT 33 NZT CAP CAP C 0 1 Y N N 2.163 -6.840 46.067 -6.700 0.929 -0.021 CAP NZT 34 NZT H1 H1 H 0 1 N N N -1.578 -16.302 46.077 2.749 0.264 2.799 H1 NZT 35 NZT H2 H2 H 0 1 N N N -1.923 -15.809 43.705 1.576 2.408 3.056 H2 NZT 36 NZT H3 H3 H 0 1 N N N -0.097 -16.155 42.064 1.677 4.103 1.307 H3 NZT 37 NZT H4 H4 H 0 1 N N N 2.160 -16.811 41.600 2.509 4.820 -0.938 H4 NZT 38 NZT H5 H5 H 0 1 N N N 4.332 -17.677 42.420 3.827 4.265 -2.941 H5 NZT 39 NZT H6 H6 H 0 1 N N N 4.635 -18.157 44.829 4.960 2.088 -3.100 H6 NZT 40 NZT H10 H10 H 0 1 N N N 0.370 -15.480 50.097 1.853 -1.329 -2.432 H10 NZT 41 NZT H11 H11 H 0 1 N N N 0.460 -13.131 50.885 -0.523 -1.938 -2.298 H11 NZT 42 NZT H12 H12 H 0 1 N N N 3.588 -14.706 47.365 2.447 -2.730 1.571 H12 NZT 43 NZT H13 H13 H 0 1 N N N 3.675 -12.366 48.136 0.073 -3.342 1.714 H13 NZT 44 NZT H14 H14 H 0 1 N N N 0.955 -11.480 47.691 -1.306 -0.747 -1.158 H14 NZT 45 NZT H15 H15 H 0 1 N N N 2.144 -10.329 46.993 -2.647 -0.934 -2.317 H15 NZT 46 NZT H16 H16 H 0 1 N N N -0.667 -9.655 48.042 -2.789 0.319 0.466 H16 NZT 47 NZT H17 H17 H 0 1 N N N -0.123 -9.635 46.331 -2.958 1.164 -1.092 H17 NZT 48 NZT H18 H18 H 0 1 N N N 3.090 -8.441 49.324 -4.627 -2.660 -1.450 H18 NZT 49 NZT H19 H19 H 0 1 N N N 1.910 -8.711 50.651 -4.301 -3.376 0.148 H19 NZT 50 NZT H20 H20 H 0 1 N N N 1.625 -6.699 48.879 -5.945 -1.457 0.226 H20 NZT 51 NZT H21 H21 H 0 1 N N N 0.205 -7.566 49.557 -4.495 -1.186 1.222 H21 NZT 52 NZT H22 H22 H 0 1 N N N -0.825 -6.574 43.639 -4.893 4.042 1.062 H22 NZT 53 NZT H23 H23 H 0 1 N N N 1.346 -5.602 43.028 -7.344 3.894 1.192 H23 NZT 54 NZT H24 H24 H 0 1 N N N 2.995 -6.945 46.748 -7.208 0.028 -0.334 H24 NZT 55 NZT H7 H7 H 0 1 N N N 2.249 -17.086 49.019 4.159 -1.881 -1.301 H7 NZT 56 # 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 NZT CAN CAD DOUB Y N 1 NZT CAN CBD SING Y N 2 NZT CAD CAF SING Y N 3 NZT CAO CBD DOUB Y N 4 NZT CAO CAE SING Y N 5 NZT CBD CBE SING Y N 6 NZT CAG CAH DOUB Y N 7 NZT CAG NAU SING Y N 8 NZT CAE CAI DOUB Y N 9 NZT CAH NAV SING Y N 10 NZT CAF NAW DOUB Y N 11 NZT NAU CAP DOUB Y N 12 NZT CBE NAW SING Y N 13 NZT CBE CBC DOUB Y N 14 NZT CAI CBC SING Y N 15 NZT NAV CBB DOUB Y N 16 NZT CAP CBB SING Y N 17 NZT CBB NBG SING N N 18 NZT CAS NBG SING N N 19 NZT CAS CAQ SING N N 20 NZT S1 OAC DOUB N N 21 NZT S1 NAX SING N N 22 NZT S1 OAB DOUB N N 23 NZT NBG CAT SING N N 24 NZT CAQ NBF SING N N 25 NZT CAK CAM DOUB Y N 26 NZT CAK CAZ SING Y N 27 NZT NAX CAZ SING N N 28 NZT CAM CBA SING Y N 29 NZT CAZ CAJ DOUB Y N 30 NZT CAT CAR SING N N 31 NZT NBF CAR SING N N 32 NZT NBF CAY SING N N 33 NZT CBA CAY SING N N 34 NZT CBA CAL DOUB Y N 35 NZT CAJ CAL SING Y N 36 NZT CAY OAA DOUB N N 37 NZT S1 CBC SING N N 38 NZT CAI H1 SING N N 39 NZT CAE H2 SING N N 40 NZT CAO H3 SING N N 41 NZT CAN H4 SING N N 42 NZT CAD H5 SING N N 43 NZT CAF H6 SING N N 44 NZT CAJ H10 SING N N 45 NZT CAL H11 SING N N 46 NZT CAK H12 SING N N 47 NZT CAM H13 SING N N 48 NZT CAQ H14 SING N N 49 NZT CAQ H15 SING N N 50 NZT CAS H16 SING N N 51 NZT CAS H17 SING N N 52 NZT CAR H18 SING N N 53 NZT CAR H19 SING N N 54 NZT CAT H20 SING N N 55 NZT CAT H21 SING N N 56 NZT CAH H22 SING N N 57 NZT CAG H23 SING N N 58 NZT CAP H24 SING N N 59 NZT NAX H7 SING N N 60 # 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 NZT SMILES ACDLabs 12.01 "O=C(c3ccc(NS(=O)(=O)c2c1ncccc1ccc2)cc3)N5CCN(c4nccnc4)CC5" NZT InChI InChI 1.03 "InChI=1S/C24H22N6O3S/c31-24(30-15-13-29(14-16-30)22-17-25-11-12-26-22)19-6-8-20(9-7-19)28-34(32,33)21-5-1-3-18-4-2-10-27-23(18)21/h1-12,17,28H,13-16H2" NZT InChIKey InChI 1.03 BNGHGURIVRPDJB-UHFFFAOYSA-N NZT SMILES_CANONICAL CACTVS 3.370 "O=C(N1CCN(CC1)c2cnccn2)c3ccc(N[S](=O)(=O)c4cccc5cccnc45)cc3" NZT SMILES CACTVS 3.370 "O=C(N1CCN(CC1)c2cnccn2)c3ccc(N[S](=O)(=O)c4cccc5cccnc45)cc3" NZT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2cccnc2c(c1)S(=O)(=O)Nc3ccc(cc3)C(=O)N4CCN(CC4)c5cnccn5" NZT SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2cccnc2c(c1)S(=O)(=O)Nc3ccc(cc3)C(=O)N4CCN(CC4)c5cnccn5" # 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 NZT "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4-{[4-(pyrazin-2-yl)piperazin-1-yl]carbonyl}phenyl)quinoline-8-sulfonamide" NZT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[4-(4-pyrazin-2-ylpiperazin-1-yl)carbonylphenyl]quinoline-8-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NZT "Create component" 2012-07-24 RCSB NZT "Initial release" 2012-10-05 RCSB #