data_NB4 # _chem_comp.id NB4 _chem_comp.name "(2R)-2-(cyclopentylmethyl)-N'-{5-fluoro-6-[(9aS)-hexahydropyrazino[2,1-c][1,4]oxazin-8(1H)-yl]-2-methylpyrimidin-4-yl}-3-[hydroxy(hydroxymethyl)amino]propanehydrazide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H36 F N7 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-10 _chem_comp.pdbx_modified_date 2019-06-21 _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 481.564 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NB4 _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 6OW2 _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 NB4 C11 C1 C 0 1 N N N 27.457 -3.448 6.519 -4.589 0.709 -1.006 C11 NB4 1 NB4 C12 C2 C 0 1 N N N 26.519 -3.980 7.602 -4.432 1.702 0.147 C12 NB4 2 NB4 C13 C3 C 0 1 N N N 27.106 -5.174 8.368 -4.443 3.142 -0.392 C13 NB4 3 NB4 C14 C4 C 0 1 N N N 26.455 -5.145 9.745 -5.647 3.850 0.264 C14 NB4 4 NB4 C01 C5 C 0 1 N N N 22.705 -6.496 8.361 1.620 0.472 -3.784 C01 NB4 5 NB4 C02 C6 C 0 1 Y N N 22.773 -6.571 6.878 1.671 0.089 -2.327 C02 NB4 6 NB4 C04 C7 C 0 1 Y N N 24.035 -6.782 4.991 0.544 -0.458 -0.394 C04 NB4 7 NB4 C07 C8 C 0 1 N N N 26.525 -4.974 4.823 -3.030 -0.749 0.257 C07 NB4 8 NB4 C09 C9 C 0 1 N N R 27.801 -4.424 5.389 -4.335 -0.711 -0.495 C09 NB4 9 NB4 C15 C10 C 0 1 N N N 25.945 -3.758 9.982 -5.902 3.041 1.560 C15 NB4 10 NB4 C16 C11 C 0 1 N N N 26.254 -2.944 8.701 -5.629 1.584 1.113 C16 NB4 11 NB4 C17 C12 C 0 1 N N N 28.587 -3.783 4.252 -5.474 -1.128 0.439 C17 NB4 12 NB4 C20 C13 C 0 1 N N N 29.973 -1.963 4.987 -7.699 -2.082 0.409 C20 NB4 13 NB4 C22 C14 C 0 1 Y N N 22.895 -6.734 4.240 1.762 -0.594 0.268 C22 NB4 14 NB4 C24 C15 C 0 1 Y N N 21.654 -6.617 4.881 2.932 -0.370 -0.454 C24 NB4 15 NB4 C27 C16 C 0 1 N N N 19.229 -6.162 4.891 4.267 0.386 1.334 C27 NB4 16 NB4 C28 C17 C 0 1 N N N 18.361 -5.349 3.955 5.613 0.161 2.026 C28 NB4 17 NB4 C30 C18 C 0 1 N N N 17.198 -5.371 1.848 8.010 0.290 1.734 C30 NB4 18 NB4 C31 C19 C 0 1 N N N 16.979 -6.152 0.582 9.120 0.631 0.736 C31 NB4 19 NB4 C33 C20 C 0 1 N N N 19.052 -7.176 0.755 7.734 -0.089 -1.079 C33 NB4 20 NB4 C34 C21 C 0 1 N N S 19.347 -6.439 2.046 6.607 -0.434 -0.101 C34 NB4 21 NB4 C36 C22 C 0 1 N N N 20.211 -7.283 2.959 5.258 -0.212 -0.790 C36 NB4 22 NB4 F23 F1 F 0 1 N N N 23.004 -6.802 2.900 1.808 -0.937 1.574 F23 NB4 23 NB4 N03 N1 N 0 1 Y N N 23.984 -6.696 6.331 0.542 -0.119 -1.681 N03 NB4 24 NB4 N05 N2 N 0 1 N N N 25.236 -6.909 4.435 -0.650 -0.676 0.279 N05 NB4 25 NB4 N06 N3 N 0 1 N N N 26.360 -6.295 4.947 -1.870 -0.538 -0.397 N06 NB4 26 NB4 N18 N4 N 0 1 N N N 29.847 -3.258 4.697 -6.709 -1.296 -0.339 N18 NB4 27 NB4 N25 N5 N 0 1 Y N N 21.616 -6.522 6.216 2.844 -0.033 -1.739 N25 NB4 28 NB4 N26 N6 N 0 1 N N N 20.458 -6.557 4.210 4.172 -0.492 0.159 N26 NB4 29 NB4 N29 N7 N 0 1 N N N 18.083 -6.129 2.742 6.703 0.438 1.079 N29 NB4 30 NB4 O08 O1 O 0 1 N N N 25.683 -4.250 4.300 -3.023 -0.969 1.449 O08 NB4 31 NB4 O19 O2 O 0 1 N N N 30.956 -4.087 4.853 -7.259 0.001 -0.734 O19 NB4 32 NB4 O21 O3 O 0 1 N N N 30.993 -1.443 5.382 -7.261 -3.439 0.496 O21 NB4 33 NB4 O32 O4 O 0 1 N N N 18.207 -6.402 -0.089 8.994 -0.212 -0.413 O32 NB4 34 NB4 H43 H1 H 0 1 N N N 28.398 -3.151 7.005 -5.600 0.775 -1.408 H43 NB4 35 NB4 H42 H2 H 0 1 N N N 26.983 -2.564 6.067 -3.871 0.946 -1.790 H42 NB4 36 NB4 H44 H3 H 0 1 N N N 25.564 -4.277 7.144 -3.501 1.510 0.681 H44 NB4 37 NB4 H46 H4 H 0 1 N N N 26.867 -6.115 7.851 -3.518 3.650 -0.120 H46 NB4 38 NB4 H45 H5 H 0 1 N N N 28.198 -5.072 8.458 -4.560 3.134 -1.476 H45 NB4 39 NB4 H48 H6 H 0 1 N N N 25.621 -5.861 9.779 -5.398 4.884 0.502 H48 NB4 40 NB4 H47 H7 H 0 1 N N N 27.196 -5.408 10.515 -6.517 3.807 -0.390 H47 NB4 41 NB4 H39 H8 H 0 1 N N N 21.655 -6.408 8.676 1.576 1.558 -3.873 H39 NB4 42 NB4 H38 H9 H 0 1 N N N 23.143 -7.407 8.795 2.513 0.103 -4.288 H38 NB4 43 NB4 H37 H10 H 0 1 N N N 23.267 -5.617 8.710 0.735 0.034 -4.244 H37 NB4 44 NB4 H10 H11 H 0 1 N N N 28.394 -5.251 5.807 -4.288 -1.398 -1.340 H10 NB4 45 NB4 H49 H12 H 0 1 N N N 26.454 -3.310 10.848 -5.207 3.341 2.345 H49 NB4 46 NB4 H50 H13 H 0 1 N N N 24.861 -3.779 10.165 -6.933 3.160 1.893 H50 NB4 47 NB4 H51 H14 H 0 1 N N N 27.141 -2.312 8.853 -6.498 1.175 0.596 H51 NB4 48 NB4 H52 H15 H 0 1 N N N 25.395 -2.312 8.432 -5.368 0.964 1.971 H52 NB4 49 NB4 H53 H16 H 0 1 N N N 27.991 -2.962 3.827 -5.219 -2.070 0.924 H53 NB4 50 NB4 H54 H17 H 0 1 N N N 28.772 -4.541 3.477 -5.623 -0.358 1.196 H54 NB4 51 NB4 H1 H18 H 0 1 N N N 29.706 -1.427 4.065 -7.808 -1.670 1.412 H1 NB4 52 NB4 H57 H19 H 0 1 N N N 19.480 -5.556 5.774 3.458 0.154 2.027 H57 NB4 53 NB4 H58 H20 H 0 1 N N N 18.681 -7.062 5.207 4.189 1.426 1.018 H58 NB4 54 NB4 H59 H21 H 0 1 N N N 18.885 -4.421 3.682 5.698 0.830 2.882 H59 NB4 55 NB4 H60 H22 H 0 1 N N N 17.414 -5.101 4.456 5.680 -0.873 2.364 H60 NB4 56 NB4 H61 H23 H 0 1 N N N 17.662 -4.403 1.607 8.132 -0.738 2.076 H61 NB4 57 NB4 H62 H24 H 0 1 N N N 16.232 -5.201 2.346 8.068 0.965 2.588 H62 NB4 58 NB4 H63 H25 H 0 1 N N N 16.317 -5.578 -0.083 9.030 1.674 0.434 H63 NB4 59 NB4 H64 H26 H 0 1 N N N 16.505 -7.113 0.831 10.092 0.469 1.203 H64 NB4 60 NB4 H66 H27 H 0 1 N N N 18.553 -8.128 0.989 7.703 -0.775 -1.926 H66 NB4 61 NB4 H65 H28 H 0 1 N N N 19.998 -7.377 0.231 7.609 0.933 -1.434 H65 NB4 62 NB4 H35 H29 H 0 1 N N N 19.878 -5.504 1.812 6.698 -1.475 0.207 H35 NB4 63 NB4 H68 H30 H 0 1 N N N 19.695 -8.229 3.180 5.188 0.822 -1.129 H68 NB4 64 NB4 H67 H31 H 0 1 N N N 21.170 -7.495 2.463 5.173 -0.881 -1.647 H67 NB4 65 NB4 H40 H32 H 0 1 N N N 25.143 -6.579 3.496 -0.641 -0.923 1.217 H40 NB4 66 NB4 H41 H33 H 0 1 N N N 27.056 -6.841 5.414 -1.880 -0.290 -1.334 H41 NB4 67 NB4 H3 H35 H 0 1 N N N 31.697 -3.573 5.152 -8.075 -0.059 -1.250 H3 NB4 68 NB4 H4 H37 H 0 1 N N N 29.219 -1.759 5.761 -8.658 -2.042 -0.106 H4 NB4 69 NB4 H2 H36 H 0 1 N N N 30.843 -0.515 5.521 -7.868 -4.018 0.978 H2 NB4 70 # # 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 NB4 O32 C31 SING N N 1 NB4 O32 C33 SING N N 2 NB4 C31 C30 SING N N 3 NB4 C33 C34 SING N N 4 NB4 C30 N29 SING N N 5 NB4 C34 N29 SING N N 6 NB4 C34 C36 SING N N 7 NB4 N29 C28 SING N N 8 NB4 F23 C22 SING N N 9 NB4 C36 N26 SING N N 10 NB4 C28 C27 SING N N 11 NB4 N26 C24 SING N N 12 NB4 N26 C27 SING N N 13 NB4 C22 C24 DOUB Y N 14 NB4 C22 C04 SING Y N 15 NB4 C17 N18 SING N N 16 NB4 C17 C09 SING N N 17 NB4 O08 C07 DOUB N N 18 NB4 N05 N06 SING N N 19 NB4 N05 C04 SING N N 20 NB4 N18 O19 SING N N 21 NB4 N18 C20 SING N N 22 NB4 C07 N06 SING N N 23 NB4 C07 C09 SING N N 24 NB4 C24 N25 SING Y N 25 NB4 C20 O21 SING N N 26 NB4 C04 N03 DOUB Y N 27 NB4 C09 C11 SING N N 28 NB4 N25 C02 DOUB Y N 29 NB4 N03 C02 SING Y N 30 NB4 C11 C12 SING N N 31 NB4 C02 C01 SING N N 32 NB4 C12 C13 SING N N 33 NB4 C12 C16 SING N N 34 NB4 C13 C14 SING N N 35 NB4 C16 C15 SING N N 36 NB4 C14 C15 SING N N 37 NB4 C11 H43 SING N N 38 NB4 C11 H42 SING N N 39 NB4 C12 H44 SING N N 40 NB4 C13 H46 SING N N 41 NB4 C13 H45 SING N N 42 NB4 C14 H48 SING N N 43 NB4 C14 H47 SING N N 44 NB4 C01 H39 SING N N 45 NB4 C01 H38 SING N N 46 NB4 C01 H37 SING N N 47 NB4 C09 H10 SING N N 48 NB4 C15 H49 SING N N 49 NB4 C15 H50 SING N N 50 NB4 C16 H51 SING N N 51 NB4 C16 H52 SING N N 52 NB4 C17 H53 SING N N 53 NB4 C17 H54 SING N N 54 NB4 C20 H1 SING N N 55 NB4 C27 H57 SING N N 56 NB4 C27 H58 SING N N 57 NB4 C28 H59 SING N N 58 NB4 C28 H60 SING N N 59 NB4 C30 H61 SING N N 60 NB4 C30 H62 SING N N 61 NB4 C31 H63 SING N N 62 NB4 C31 H64 SING N N 63 NB4 C33 H66 SING N N 64 NB4 C33 H65 SING N N 65 NB4 C34 H35 SING N N 66 NB4 C36 H68 SING N N 67 NB4 C36 H67 SING N N 68 NB4 N05 H40 SING N N 69 NB4 N06 H41 SING N N 70 NB4 O19 H3 SING N N 71 NB4 C20 H4 SING N N 72 NB4 O21 H2 SING N N 73 # # 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 NB4 SMILES ACDLabs 12.01 "C(C1CCCC1)C(C(NNc2nc(C)nc(c2F)N4CCN3CCOCC3C4)=O)CN(CO)O" NB4 InChI InChI 1.03 "InChI=1S/C22H36FN7O4/c1-15-24-20(19(23)21(25-15)29-7-6-28-8-9-34-13-18(28)12-29)26-27-22(32)17(11-30(33)14-31)10-16-4-2-3-5-16/h16-18,31,33H,2-14H2,1H3,(H,27,32)(H,24,25,26)/t17-,18+/m1/s1" NB4 InChIKey InChI 1.03 ZUQCOBLJLUYLKK-MSOLQXFVSA-N NB4 SMILES_CANONICAL CACTVS 3.385 "Cc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)CO)c(F)c(n1)N3CCN4CCOC[C@@H]4C3" NB4 SMILES CACTVS 3.385 "Cc1nc(NNC(=O)[CH](CC2CCCC2)CN(O)CO)c(F)c(n1)N3CCN4CCOC[CH]4C3" NB4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nc(c(c(n1)N2CCN3CCOC[C@@H]3C2)F)NNC(=O)[C@H](CC4CCCC4)CN(CO)O" NB4 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1nc(c(c(n1)N2CCN3CCOCC3C2)F)NNC(=O)C(CC4CCCC4)CN(CO)O" # # 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 NB4 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-(cyclopentylmethyl)-N'-{5-fluoro-6-[(9aS)-hexahydropyrazino[2,1-c][1,4]oxazin-8(1H)-yl]-2-methylpyrimidin-4-yl}-3-[hydroxy(hydroxymethyl)amino]propanehydrazide" NB4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R})-~{N}'-[6-[(9~{a}~{S})-3,4,6,7,9,9~{a}-hexahydro-1~{H}-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoranyl-2-methyl-pyrimidin-4-yl]-2-(cyclopentylmethyl)-3-[hydroxymethyl(oxidanyl)amino]propanehydrazide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NB4 "Create component" 2019-05-10 RCSB NB4 "Initial release" 2019-06-26 RCSB ##