data_ZTX # _chem_comp.id ZTX _chem_comp.name "2-((4-(4-HYDROXYPIPERIDIN-1-YL)PHENYL)AMINO)-5,11-DIMETHYL-5H-BENZO[E]PYRIMIDO [5,4-B][1,4]DIAZEPIN-6(11H)-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H26 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-07-13 _chem_comp.pdbx_modified_date 2012-01-27 _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 430.502 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZTX _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 3ZTX _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 ZTX N1 N1 N 0 1 Y N N 37.722 48.947 60.292 -0.342 -0.188 -0.523 N1 ZTX 1 ZTX C2 C2 C 0 1 Y N N 38.562 49.468 59.345 -0.663 1.095 -0.463 C2 ZTX 2 ZTX N3 N3 N 0 1 Y N N 38.695 50.803 59.186 -1.924 1.500 -0.526 N3 ZTX 3 ZTX C4 C4 C 0 1 Y N N 38.016 51.636 59.993 -2.911 0.621 -0.653 C4 ZTX 4 ZTX C5 C5 C 0 1 Y N N 37.152 51.122 60.968 -2.606 -0.740 -0.751 C5 ZTX 5 ZTX C6 C6 C 0 1 Y N N 37.021 49.739 61.091 -1.274 -1.120 -0.665 C6 ZTX 6 ZTX OAA OAA O 0 1 N N N 35.080 53.601 62.325 -5.517 -2.671 -0.742 OAA ZTX 7 ZTX CAB CAB C 0 1 N N N 35.750 53.000 61.469 -4.798 -1.742 -0.428 CAB ZTX 8 ZTX CAC CAC C 0 1 Y N N 35.949 53.692 60.094 -5.342 -0.762 0.520 CAC ZTX 9 ZTX CAD CAD C 0 1 Y N N 37.141 53.654 59.356 -5.077 0.604 0.368 CAD ZTX 10 ZTX NAE NAE N 0 1 N N N 38.223 52.928 59.701 -4.230 1.051 -0.641 NAE ZTX 11 ZTX CAF CAF C 0 1 N N N 39.605 53.475 59.692 -4.724 1.963 -1.676 CAF ZTX 12 ZTX CAH CAH C 0 1 Y N N 36.126 55.076 57.668 -6.440 1.080 2.284 CAH ZTX 13 ZTX CAI CAI C 0 1 Y N N 34.942 55.136 58.418 -6.681 -0.273 2.456 CAI ZTX 14 ZTX CAK CAK C 0 1 Y N N 34.847 54.445 59.639 -6.141 -1.193 1.584 CAK ZTX 15 ZTX CAL CAL C 0 1 Y N N 37.224 54.330 58.127 -5.643 1.520 1.246 CAL ZTX 16 ZTX NAN NAN N 0 1 N N N 39.240 48.632 58.568 0.344 2.039 -0.330 NAN ZTX 17 ZTX CAO CAO C 0 1 Y N N 40.371 48.843 57.860 1.670 1.626 -0.145 CAO ZTX 18 ZTX CAP CAP C 0 1 Y N N 41.018 47.690 57.389 2.711 2.376 -0.677 CAP ZTX 19 ZTX CAQ CAQ C 0 1 Y N N 42.177 47.753 56.639 4.018 1.969 -0.495 CAQ ZTX 20 ZTX CAR CAR C 0 1 Y N N 42.710 49.001 56.338 4.291 0.810 0.221 CAR ZTX 21 ZTX NAS NAS N 0 1 N N N 43.904 49.046 55.585 5.616 0.398 0.405 NAS ZTX 22 ZTX CAT CAT C 0 1 N N N 43.957 48.374 54.237 6.306 0.251 -0.882 CAT ZTX 23 ZTX CAU CAU C 0 1 N N N 45.130 48.879 53.347 7.785 -0.058 -0.638 CAU ZTX 24 ZTX CAV CAV C 0 1 N N N 46.409 49.219 54.161 7.904 -1.348 0.177 CAV ZTX 25 ZTX OAW OAW O 0 1 N N N 47.461 49.722 53.320 9.281 -1.611 0.457 OAW ZTX 26 ZTX CAX CAX C 0 1 N N N 46.083 50.271 55.232 7.137 -1.185 1.492 CAX ZTX 27 ZTX CAY CAY C 0 1 N N N 45.090 49.699 56.246 5.677 -0.844 1.186 CAY ZTX 28 ZTX CAZ CAZ C 0 1 Y N N 42.085 50.177 56.802 3.250 0.061 0.753 CAZ ZTX 29 ZTX CBA CBA C 0 1 Y N N 40.913 50.105 57.558 1.944 0.471 0.575 CBA ZTX 30 ZTX NBG NBG N 0 1 N N N 36.376 51.832 61.816 -3.589 -1.702 -0.970 NBG ZTX 31 ZTX CBH CBH C 0 1 N N N 36.155 51.306 63.182 -3.251 -2.785 -1.898 CBH ZTX 32 ZTX H6 H6 H 0 1 N N N 36.355 49.318 61.830 -1.000 -2.163 -0.714 H6 ZTX 33 ZTX HAF HAF H 0 1 N N N 39.575 54.544 59.433 -4.579 2.994 -1.352 HAF ZTX 34 ZTX HAFA HAFA H 0 0 N N N 40.054 53.352 60.688 -4.175 1.793 -2.602 HAFA ZTX 35 ZTX HAFB HAFB H 0 0 N N N 40.208 52.934 58.948 -5.786 1.781 -1.844 HAFB ZTX 36 ZTX HAH HAH H 0 1 N N N 36.194 55.608 56.730 -6.879 1.795 2.965 HAH ZTX 37 ZTX HAI HAI H 0 1 N N N 34.103 55.713 58.058 -7.295 -0.609 3.279 HAI ZTX 38 ZTX HAK HAK H 0 1 N N N 33.939 54.491 60.222 -6.335 -2.246 1.721 HAK ZTX 39 ZTX HAL HAL H 0 1 N N N 38.128 54.276 57.538 -5.460 2.576 1.117 HAL ZTX 40 ZTX HNAN HNAN H 0 0 N N N 38.857 47.711 58.496 0.131 2.984 -0.365 HNAN ZTX 41 ZTX HAP HAP H 0 1 N N N 40.597 46.723 57.620 2.498 3.277 -1.233 HAP ZTX 42 ZTX HAQ HAQ H 0 1 N N N 42.659 46.850 56.294 4.827 2.552 -0.909 HAQ ZTX 43 ZTX HAT HAT H 0 1 N N N 44.085 47.293 54.396 5.853 -0.565 -1.446 HAT ZTX 44 ZTX HATA HATA H 0 0 N N N 43.013 48.580 53.712 6.217 1.177 -1.450 HATA ZTX 45 ZTX HAU HAU H 0 1 N N N 45.381 48.088 52.625 8.293 -0.183 -1.594 HAU ZTX 46 ZTX HAUA HAUA H 0 0 N N N 44.800 49.790 52.826 8.242 0.764 -0.087 HAUA ZTX 47 ZTX HAV HAV H 0 1 N N N 46.756 48.287 54.631 7.482 -2.178 -0.390 HAV ZTX 48 ZTX HOAW HOAW H 0 0 N N N 48.224 49.918 53.850 9.431 -2.416 0.971 HOAW ZTX 49 ZTX HAX HAX H 0 1 N N N 47.009 50.558 55.753 7.182 -2.116 2.058 HAX ZTX 50 ZTX HAXA HAXA H 0 0 N N N 45.640 51.155 54.750 7.583 -0.381 2.077 HAXA ZTX 51 ZTX HAY HAY H 0 1 N N N 44.727 50.521 56.880 5.131 -0.713 2.120 HAY ZTX 52 ZTX HAYA HAYA H 0 0 N N N 45.609 48.944 56.855 5.227 -1.655 0.613 HAYA ZTX 53 ZTX HAZ HAZ H 0 1 N N N 42.516 51.140 56.571 3.463 -0.840 1.309 HAZ ZTX 54 ZTX HBA HBA H 0 1 N N N 40.430 51.006 57.906 1.134 -0.112 0.989 HBA ZTX 55 ZTX HBH HBH H 0 1 N N N 35.506 51.997 63.741 -2.798 -3.608 -1.345 HBH ZTX 56 ZTX HBHA HBHA H 0 0 N N N 35.673 50.319 63.121 -4.156 -3.135 -2.393 HBHA ZTX 57 ZTX HBHB HBHB H 0 0 N N N 37.121 51.211 63.699 -2.547 -2.417 -2.644 HBHB ZTX 58 # 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 ZTX C2 N1 DOUB Y N 1 ZTX N1 C6 SING Y N 2 ZTX NAN C2 SING N N 3 ZTX N3 C2 SING Y N 4 ZTX N3 C4 DOUB Y N 5 ZTX NAE C4 SING N N 6 ZTX C4 C5 SING Y N 7 ZTX C5 C6 DOUB Y N 8 ZTX C5 NBG SING N N 9 ZTX C6 H6 SING N N 10 ZTX CAB OAA DOUB N N 11 ZTX CAC CAB SING N N 12 ZTX CAB NBG SING N N 13 ZTX CAD CAC DOUB Y N 14 ZTX CAK CAC SING Y N 15 ZTX CAL CAD SING Y N 16 ZTX CAD NAE SING N N 17 ZTX CAF NAE SING N N 18 ZTX CAF HAF SING N N 19 ZTX CAF HAFA SING N N 20 ZTX CAF HAFB SING N N 21 ZTX CAH CAL DOUB Y N 22 ZTX CAH CAI SING Y N 23 ZTX CAH HAH SING N N 24 ZTX CAI CAK DOUB Y N 25 ZTX CAI HAI SING N N 26 ZTX CAK HAK SING N N 27 ZTX CAL HAL SING N N 28 ZTX CAO NAN SING N N 29 ZTX NAN HNAN SING N N 30 ZTX CAP CAO DOUB Y N 31 ZTX CBA CAO SING Y N 32 ZTX CAQ CAP SING Y N 33 ZTX CAP HAP SING N N 34 ZTX CAR CAQ DOUB Y N 35 ZTX CAQ HAQ SING N N 36 ZTX NAS CAR SING N N 37 ZTX CAR CAZ SING Y N 38 ZTX CAT NAS SING N N 39 ZTX NAS CAY SING N N 40 ZTX CAU CAT SING N N 41 ZTX CAT HAT SING N N 42 ZTX CAT HATA SING N N 43 ZTX CAU CAV SING N N 44 ZTX CAU HAU SING N N 45 ZTX CAU HAUA SING N N 46 ZTX OAW CAV SING N N 47 ZTX CAV CAX SING N N 48 ZTX CAV HAV SING N N 49 ZTX OAW HOAW SING N N 50 ZTX CAX CAY SING N N 51 ZTX CAX HAX SING N N 52 ZTX CAX HAXA SING N N 53 ZTX CAY HAY SING N N 54 ZTX CAY HAYA SING N N 55 ZTX CAZ CBA DOUB Y N 56 ZTX CAZ HAZ SING N N 57 ZTX CBA HBA SING N N 58 ZTX NBG CBH SING N N 59 ZTX CBH HBH SING N N 60 ZTX CBH HBHA SING N N 61 ZTX CBH HBHB 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 ZTX InChI InChI 1.03 "InChI=1S/C24H26N6O2/c1-28-20-6-4-3-5-19(20)23(32)29(2)21-15-25-24(27-22(21)28)26-16-7-9-17(10-8-16)30-13-11-18(31)12-14-30/h3-10,15,18,31H,11-14H2,1-2H3,(H,25,26,27)" ZTX InChIKey InChI 1.03 DFQAJLQXPSPNJE-UHFFFAOYSA-N ZTX SMILES ACDLabs 12.01 "O=C2c5ccccc5N(c1nc(ncc1N2C)Nc3ccc(cc3)N4CCC(O)CC4)C" ZTX SMILES_CANONICAL CACTVS 3.370 "CN1C(=O)c2ccccc2N(C)c3nc(Nc4ccc(cc4)N5CCC(O)CC5)ncc13" ZTX SMILES CACTVS 3.370 "CN1C(=O)c2ccccc2N(C)c3nc(Nc4ccc(cc4)N5CCC(O)CC5)ncc13" ZTX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CN1c2ccccc2C(=O)N(c3c1nc(nc3)Nc4ccc(cc4)N5CCC(CC5)O)C" ZTX SMILES "OpenEye OEToolkits" 1.7.2 "CN1c2ccccc2C(=O)N(c3c1nc(nc3)Nc4ccc(cc4)N5CCC(CC5)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 ZTX "SYSTEMATIC NAME" ACDLabs 12.01 "2-{[4-(4-hydroxypiperidin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one" ZTX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "5,11-dimethyl-2-[[4-(4-oxidanylpiperidin-1-yl)phenyl]amino]pyrimido[4,5-b][1,4]benzodiazepin-6-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 ZTX "Create component" 2011-07-13 EBI #