data_N9Y # _chem_comp.id N9Y _chem_comp.name "(3S)-2-{(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl}-N-(pyridin-2-yl)hexahydropyridazine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H29 N5 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 403.475 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N9Y _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 6OW7 _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 N9Y C03 C1 C 0 1 N N N 15.299 12.753 -25.512 -2.521 -1.503 0.247 C03 N9Y 1 N9Y C04 C2 C 0 1 N N R 14.307 12.833 -24.348 -1.905 -0.114 0.420 C04 N9Y 2 N9Y C06 C3 C 0 1 N N N 14.733 13.833 -23.261 -2.834 0.754 1.271 C06 N9Y 3 N9Y C07 C4 C 0 1 N N N 13.731 14.094 -22.134 -4.029 1.201 0.426 C07 N9Y 4 N9Y C08 C5 C 0 1 N N N 13.071 12.829 -21.595 -5.032 1.975 1.300 C08 N9Y 5 N9Y C09 C6 C 0 1 N N N 12.607 13.197 -20.198 -5.139 3.391 0.697 C09 N9Y 6 N9Y C10 C7 C 0 1 N N N 13.564 14.230 -19.693 -4.710 3.209 -0.780 C10 N9Y 7 N9Y C11 C8 C 0 1 N N N 14.386 14.713 -20.893 -3.563 2.173 -0.677 C11 N9Y 8 N9Y C12 C9 C 0 1 N N N 12.996 13.286 -24.963 -0.568 -0.239 1.105 C12 N9Y 9 N9Y C16 C10 C 0 1 N N N 12.009 10.139 -25.769 0.474 -3.030 -0.551 C16 N9Y 10 N9Y C17 C11 C 0 1 N N N 10.722 10.362 -26.521 1.902 -3.250 -0.043 C17 N9Y 11 N9Y C18 C12 C 0 1 N N N 9.894 11.506 -25.892 2.057 -2.582 1.327 C18 N9Y 12 N9Y C19 C13 C 0 1 N N S 10.729 12.768 -25.719 1.723 -1.092 1.193 C19 N9Y 13 N9Y C21 C14 C 0 1 N N N 9.983 13.892 -25.041 2.778 -0.410 0.360 C21 N9Y 14 N9Y C24 C15 C 0 1 Y N N 8.626 15.880 -25.643 4.889 0.663 0.177 C24 N9Y 15 N9Y C25 C16 C 0 1 Y N N 8.175 16.239 -24.373 6.143 0.922 0.717 C25 N9Y 16 N9Y C26 C17 C 0 1 Y N N 7.460 17.417 -24.251 7.061 1.640 -0.029 C26 N9Y 17 N9Y C27 C18 C 0 1 Y N N 7.226 18.199 -25.363 6.691 2.076 -1.293 C27 N9Y 18 N9Y C28 C19 C 0 1 Y N N 7.722 17.768 -26.573 5.427 1.783 -1.767 C28 N9Y 19 N9Y C30 C20 C 0 1 N N N 17.683 13.061 -24.857 -3.635 -1.152 -1.892 C30 N9Y 20 N9Y N02 N1 N 0 1 N N N 16.609 12.316 -25.118 -3.732 -1.402 -0.571 N02 N9Y 21 N9Y N14 N2 N 0 1 N N N 11.993 12.396 -25.067 0.416 -0.963 0.535 N14 N9Y 22 N9Y N15 N3 N 0 1 N N N 12.178 11.060 -24.637 0.212 -1.589 -0.666 N15 N9Y 23 N9Y N23 N4 N 0 1 N N N 9.368 14.725 -25.910 3.954 -0.060 0.917 N23 N9Y 24 N9Y N29 N5 N 0 1 Y N N 8.418 16.634 -26.729 4.571 1.100 -1.031 N29 N9Y 25 N9Y O01 O1 O 0 1 N N N 16.707 10.948 -24.942 -5.005 -1.566 0.026 O01 N9Y 26 N9Y O13 O2 O 0 1 N N N 12.864 14.426 -25.351 -0.378 0.312 2.168 O13 N9Y 27 N9Y O22 O3 O 0 1 N N N 9.972 14.012 -23.820 2.569 -0.177 -0.812 O22 N9Y 28 N9Y O31 O4 O 0 1 N N N 18.742 12.623 -24.465 -4.637 -1.068 -2.569 O31 N9Y 29 N9Y H34 H1 H 0 1 N N N 15.386 13.752 -25.964 -1.804 -2.160 -0.246 H34 N9Y 30 N9Y H33 H2 H 0 1 N N N 14.905 12.046 -26.257 -2.776 -1.912 1.224 H33 N9Y 31 N9Y H05 H3 H 0 1 N N N 14.183 11.836 -23.901 -1.770 0.348 -0.558 H05 N9Y 32 N9Y H36 H4 H 0 1 N N N 15.658 13.453 -22.803 -3.188 0.177 2.125 H36 N9Y 33 N9Y H35 H5 H 0 1 N N N 14.937 14.795 -23.755 -2.291 1.630 1.624 H35 N9Y 34 N9Y H37 H6 H 0 1 N N N 12.950 14.776 -22.502 -4.516 0.333 -0.020 H37 N9Y 35 N9Y H39 H7 H 0 1 N N N 12.216 12.541 -22.224 -6.004 1.485 1.276 H39 N9Y 36 N9Y H38 H8 H 0 1 N N N 13.794 12.001 -21.557 -4.667 2.033 2.325 H38 N9Y 37 N9Y H41 H9 H 0 1 N N N 11.587 13.608 -20.232 -6.166 3.753 0.754 H41 N9Y 38 N9Y H40 H10 H 0 1 N N N 12.624 12.311 -19.546 -4.464 4.076 1.209 H40 N9Y 39 N9Y H42 H11 H 0 1 N N N 14.228 13.790 -18.934 -5.533 2.816 -1.376 H42 N9Y 40 N9Y H43 H12 H 0 1 N N N 13.011 15.072 -19.252 -4.348 4.149 -1.196 H43 N9Y 41 N9Y H44 H13 H 0 1 N N N 15.429 14.374 -20.803 -2.632 2.661 -0.387 H44 N9Y 42 N9Y H45 H14 H 0 1 N N N 14.361 15.811 -20.956 -3.439 1.645 -1.623 H45 N9Y 43 N9Y H47 H15 H 0 1 N N N 12.018 9.108 -25.386 0.361 -3.499 -1.529 H47 N9Y 44 N9Y H48 H16 H 0 1 N N N 12.850 10.279 -26.464 -0.233 -3.474 0.149 H48 N9Y 45 N9Y H49 H17 H 0 1 N N N 10.129 9.436 -26.498 2.095 -4.319 0.048 H49 N9Y 46 N9Y H50 H18 H 0 1 N N N 10.957 10.621 -27.564 2.610 -2.809 -0.745 H50 N9Y 47 N9Y H52 H19 H 0 1 N N N 9.039 11.730 -26.546 1.374 -3.047 2.039 H52 N9Y 48 N9Y H51 H20 H 0 1 N N N 9.527 11.182 -24.907 3.084 -2.697 1.675 H51 N9Y 49 N9Y H20 H21 H 0 1 N N N 10.978 13.120 -26.731 1.682 -0.635 2.181 H20 N9Y 50 N9Y H54 H22 H 0 1 N N N 8.377 15.618 -23.513 6.398 0.567 1.705 H54 N9Y 51 N9Y H55 H23 H 0 1 N N N 7.085 17.724 -23.286 8.043 1.857 0.364 H55 N9Y 52 N9Y H56 H24 H 0 1 N N N 6.670 19.122 -25.287 7.384 2.640 -1.901 H56 N9Y 53 N9Y H57 H25 H 0 1 N N N 7.540 18.378 -27.445 5.134 2.121 -2.750 H57 N9Y 54 N9Y H58 H26 H 0 1 N N N 17.604 14.128 -25.005 -2.663 -1.026 -2.347 H58 N9Y 55 N9Y H46 H27 H 0 1 N N N 11.504 10.843 -23.931 0.779 -1.174 -1.390 H46 N9Y 56 N9Y H53 H28 H 0 1 N N N 9.456 14.482 -26.876 4.150 -0.311 1.834 H53 N9Y 57 N9Y H32 H29 H 0 1 N N N 17.580 10.729 -24.638 -5.744 -1.482 -0.593 H32 N9Y 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 N9Y N29 C28 DOUB Y N 1 N9Y N29 C24 SING Y N 2 N9Y C28 C27 SING Y N 3 N9Y C17 C18 SING N N 4 N9Y C17 C16 SING N N 5 N9Y N23 C24 SING N N 6 N9Y N23 C21 SING N N 7 N9Y C18 C19 SING N N 8 N9Y C16 N15 SING N N 9 N9Y C19 N14 SING N N 10 N9Y C19 C21 SING N N 11 N9Y C24 C25 DOUB Y N 12 N9Y C03 N02 SING N N 13 N9Y C03 C04 SING N N 14 N9Y C27 C26 DOUB Y N 15 N9Y O13 C12 DOUB N N 16 N9Y N02 O01 SING N N 17 N9Y N02 C30 SING N N 18 N9Y N14 C12 SING N N 19 N9Y N14 N15 SING N N 20 N9Y C21 O22 DOUB N N 21 N9Y C12 C04 SING N N 22 N9Y C30 O31 DOUB N N 23 N9Y C25 C26 SING Y N 24 N9Y C04 C06 SING N N 25 N9Y C06 C07 SING N N 26 N9Y C07 C08 SING N N 27 N9Y C07 C11 SING N N 28 N9Y C08 C09 SING N N 29 N9Y C11 C10 SING N N 30 N9Y C09 C10 SING N N 31 N9Y C03 H34 SING N N 32 N9Y C03 H33 SING N N 33 N9Y C04 H05 SING N N 34 N9Y C06 H36 SING N N 35 N9Y C06 H35 SING N N 36 N9Y C07 H37 SING N N 37 N9Y C08 H39 SING N N 38 N9Y C08 H38 SING N N 39 N9Y C09 H41 SING N N 40 N9Y C09 H40 SING N N 41 N9Y C10 H42 SING N N 42 N9Y C10 H43 SING N N 43 N9Y C11 H44 SING N N 44 N9Y C11 H45 SING N N 45 N9Y C16 H47 SING N N 46 N9Y C16 H48 SING N N 47 N9Y C17 H49 SING N N 48 N9Y C17 H50 SING N N 49 N9Y C18 H52 SING N N 50 N9Y C18 H51 SING N N 51 N9Y C19 H20 SING N N 52 N9Y C25 H54 SING N N 53 N9Y C26 H55 SING N N 54 N9Y C27 H56 SING N N 55 N9Y C28 H57 SING N N 56 N9Y C30 H58 SING N N 57 N9Y N15 H46 SING N N 58 N9Y N23 H53 SING N N 59 N9Y O01 H32 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 N9Y SMILES ACDLabs 12.01 "C(N(C=O)O)C(CC1CCCC1)C(N2C(CCCN2)C(=O)Nc3ccccn3)=O" N9Y InChI InChI 1.03 "InChI=1S/C20H29N5O4/c26-14-24(29)13-16(12-15-6-1-2-7-15)20(28)25-17(8-5-11-22-25)19(27)23-18-9-3-4-10-21-18/h3-4,9-10,14-17,22,29H,1-2,5-8,11-13H2,(H,21,23,27)/t16-,17+/m1/s1" N9Y InChIKey InChI 1.03 IGYIJLMSSQSKHF-SJORKVTESA-N N9Y SMILES_CANONICAL CACTVS 3.385 "ON(C[C@@H](CC1CCCC1)C(=O)N2NCCC[C@H]2C(=O)Nc3ccccn3)C=O" N9Y SMILES CACTVS 3.385 "ON(C[CH](CC1CCCC1)C(=O)N2NCCC[CH]2C(=O)Nc3ccccn3)C=O" N9Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccnc(c1)NC(=O)[C@@H]2CCCNN2C(=O)[C@H](CC3CCCC3)CN(C=O)O" N9Y SMILES "OpenEye OEToolkits" 2.0.7 "c1ccnc(c1)NC(=O)C2CCCNN2C(=O)C(CC3CCCC3)CN(C=O)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 N9Y "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-2-{(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl}-N-(pyridin-2-yl)hexahydropyridazine-3-carboxamide" N9Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{S})-2-[(2~{R})-2-(cyclopentylmethyl)-3-[methanoyl(oxidanyl)amino]propanoyl]-~{N}-pyridin-2-yl-1,2-diazinane-3-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 N9Y "Create component" 2019-05-10 RCSB N9Y "Initial release" 2019-06-26 RCSB ##