data_ZH2 # _chem_comp.id ZH2 _chem_comp.name "4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H19 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-12-06 _chem_comp.pdbx_modified_date 2020-06-27 _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 377.393 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZH2 _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 3PS1 _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 ZH2 C10 C10 C 0 1 Y N N 31.180 -9.567 -10.737 1.298 1.918 -0.733 C10 ZH2 1 ZH2 C13 C13 C 0 1 N N N 31.229 -7.322 -13.803 -2.026 0.377 -0.199 C13 ZH2 2 ZH2 C15 C15 C 0 1 N N N 30.571 -6.101 -16.155 -4.558 0.088 -0.082 C15 ZH2 3 ZH2 C17 C17 C 0 1 Y N N 29.866 -4.816 -18.450 -7.144 -0.208 0.037 C17 ZH2 4 ZH2 C20 C20 C 0 1 Y N N 29.124 -3.455 -20.763 -9.896 -0.523 0.165 C20 ZH2 5 ZH2 C22 C22 C 0 1 Y N N 30.469 -3.472 -20.365 -9.354 0.696 -0.233 C22 ZH2 6 ZH2 C24 C24 C 0 1 Y N N 32.625 -7.385 -11.738 0.239 -0.525 0.076 C24 ZH2 7 ZH2 C26 C26 C 0 1 N N R 30.758 -10.102 -5.709 6.367 0.786 1.117 C26 ZH2 8 ZH2 C28 C28 C 0 1 N N N 29.358 -10.074 -6.225 5.613 2.090 1.383 C28 ZH2 9 ZH2 O01 O01 O 0 1 N N N 30.371 -12.736 -7.258 5.840 -2.177 -0.472 O01 ZH2 10 ZH2 C02 C02 C 0 1 N N N 31.369 -12.301 -6.713 6.522 -1.178 -0.389 C02 ZH2 11 ZH2 N03 N03 N 0 1 N N N 32.298 -13.228 -6.167 7.864 -1.269 -0.477 N03 ZH2 12 ZH2 O04 O04 O 0 1 N N N 31.998 -14.492 -6.237 8.477 -2.531 -0.664 O04 ZH2 13 ZH2 C05 C05 C 0 1 N N S 31.651 -10.828 -6.677 5.869 0.166 -0.190 C05 ZH2 14 ZH2 N06 N06 N 0 1 N N N 31.473 -10.324 -8.022 4.415 -0.002 -0.128 N06 ZH2 15 ZH2 C07 C07 C 0 1 N N N 32.516 -9.575 -8.647 3.604 1.023 -0.455 C07 ZH2 16 ZH2 O08 O08 O 0 1 N N N 33.456 -9.164 -7.995 4.078 2.087 -0.803 O08 ZH2 17 ZH2 C09 C09 C 0 1 Y N N 32.234 -9.024 -10.001 2.139 0.854 -0.393 C09 ZH2 18 ZH2 C11 C11 C 0 1 Y N N 30.845 -9.029 -11.984 -0.057 1.764 -0.670 C11 ZH2 19 ZH2 C12 C12 C 0 1 Y N N 31.588 -7.946 -12.485 -0.605 0.540 -0.265 C12 ZH2 20 ZH2 C14 C14 C 0 1 N N N 30.941 -6.791 -14.869 -3.191 0.244 -0.145 C14 ZH2 21 ZH2 C16 C16 C 0 1 N N N 30.250 -5.524 -17.186 -5.723 -0.045 -0.028 C16 ZH2 22 ZH2 C18 C18 C 0 1 Y N N 28.519 -4.791 -18.836 -7.693 -1.431 0.442 C18 ZH2 23 ZH2 C19 C19 C 0 1 Y N N 28.151 -4.114 -19.999 -9.060 -1.582 0.504 C19 ZH2 24 ZH2 N21 N21 N 0 1 N N N 28.743 -2.754 -21.946 -11.279 -0.681 0.229 N21 ZH2 25 ZH2 C23 C23 C 0 1 Y N N 30.840 -4.148 -19.203 -7.989 0.857 -0.297 C23 ZH2 26 ZH2 C25 C25 C 0 1 Y N N 32.965 -7.929 -10.491 1.594 -0.371 0.007 C25 ZH2 27 ZH2 O27 O27 O 0 1 N N N 30.762 -10.731 -4.492 6.138 -0.125 2.194 O27 ZH2 28 ZH2 H1 H1 H 0 1 N N N 30.622 -10.404 -10.343 1.720 2.863 -1.041 H1 ZH2 29 ZH2 H2 H2 H 0 1 N N N 31.215 -2.963 -20.957 -10.007 1.516 -0.495 H2 ZH2 30 ZH2 H3 H3 H 0 1 N N N 33.166 -6.532 -12.120 -0.182 -1.470 0.385 H3 ZH2 31 ZH2 H4 H4 H 0 1 N N N 31.118 -9.067 -5.608 7.434 0.993 1.038 H4 ZH2 32 ZH2 H5 H5 H 0 1 N N N 28.714 -9.541 -5.510 5.968 2.532 2.314 H5 ZH2 33 ZH2 H6 H6 H 0 1 N N N 29.335 -9.556 -7.195 5.788 2.785 0.561 H6 ZH2 34 ZH2 H7 H7 H 0 1 N N N 28.993 -11.104 -6.350 4.546 1.883 1.462 H7 ZH2 35 ZH2 H8 H8 H 0 1 N N N 33.151 -12.920 -5.745 8.409 -0.469 -0.411 H8 ZH2 36 ZH2 H9 H9 H 0 1 N N N 31.166 -14.596 -6.684 9.442 -2.496 -0.715 H9 ZH2 37 ZH2 H10 H10 H 0 1 N N N 32.696 -10.679 -6.368 6.124 0.821 -1.023 H10 ZH2 38 ZH2 H11 H11 H 0 1 N N N 30.620 -10.500 -8.513 4.036 -0.851 0.149 H11 ZH2 39 ZH2 H12 H12 H 0 1 N N N 30.026 -9.441 -12.555 -0.707 2.586 -0.932 H12 ZH2 40 ZH2 H13 H13 H 0 1 N N N 27.772 -5.292 -18.238 -7.045 -2.254 0.705 H13 ZH2 41 ZH2 H14 H14 H 0 1 N N N 27.117 -4.098 -20.310 -9.484 -2.525 0.816 H14 ZH2 42 ZH2 H15 H15 H 0 1 N N N 27.756 -2.842 -22.083 -11.863 0.058 -0.003 H15 ZH2 43 ZH2 H16 H16 H 0 1 N N N 28.981 -1.787 -21.852 -11.658 -1.530 0.506 H16 ZH2 44 ZH2 H17 H17 H 0 1 N N N 31.872 -4.156 -18.886 -7.570 1.803 -0.607 H17 ZH2 45 ZH2 H18 H18 H 0 1 N N N 33.778 -7.512 -9.915 2.244 -1.191 0.270 H18 ZH2 46 ZH2 H19 H19 H 0 1 N N N 30.195 -10.263 -3.891 5.207 -0.354 2.324 H19 ZH2 47 # # 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 ZH2 N21 C20 SING N N 1 ZH2 C20 C22 DOUB Y N 2 ZH2 C20 C19 SING Y N 3 ZH2 C22 C23 SING Y N 4 ZH2 C19 C18 DOUB Y N 5 ZH2 C23 C17 DOUB Y N 6 ZH2 C18 C17 SING Y N 7 ZH2 C17 C16 SING N N 8 ZH2 C16 C15 TRIP N N 9 ZH2 C15 C14 SING N N 10 ZH2 C14 C13 TRIP N N 11 ZH2 C13 C12 SING N N 12 ZH2 C12 C11 DOUB Y N 13 ZH2 C12 C24 SING Y N 14 ZH2 C11 C10 SING Y N 15 ZH2 C24 C25 DOUB Y N 16 ZH2 C10 C09 DOUB Y N 17 ZH2 C25 C09 SING Y N 18 ZH2 C09 C07 SING N N 19 ZH2 C07 N06 SING N N 20 ZH2 C07 O08 DOUB N N 21 ZH2 N06 C05 SING N N 22 ZH2 O01 C02 DOUB N N 23 ZH2 C02 C05 SING N N 24 ZH2 C02 N03 SING N N 25 ZH2 C05 C26 SING N N 26 ZH2 O04 N03 SING N N 27 ZH2 C28 C26 SING N N 28 ZH2 C26 O27 SING N N 29 ZH2 C10 H1 SING N N 30 ZH2 C22 H2 SING N N 31 ZH2 C24 H3 SING N N 32 ZH2 C26 H4 SING N N 33 ZH2 C28 H5 SING N N 34 ZH2 C28 H6 SING N N 35 ZH2 C28 H7 SING N N 36 ZH2 N03 H8 SING N N 37 ZH2 O04 H9 SING N N 38 ZH2 C05 H10 SING N N 39 ZH2 N06 H11 SING N N 40 ZH2 C11 H12 SING N N 41 ZH2 C18 H13 SING N N 42 ZH2 C19 H14 SING N N 43 ZH2 N21 H15 SING N N 44 ZH2 N21 H16 SING N N 45 ZH2 C23 H17 SING N N 46 ZH2 C25 H18 SING N N 47 ZH2 O27 H19 SING N N 48 # # 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 ZH2 SMILES ACDLabs 12.01 "c2c(C(NC(C(O)C)C(=O)NO)=O)ccc(C#CC#Cc1ccc(cc1)N)c2" ZH2 InChI InChI 1.03 "InChI=1S/C21H19N3O4/c1-14(25)19(21(27)24-28)23-20(26)17-10-6-15(7-11-17)4-2-3-5-16-8-12-18(22)13-9-16/h6-14,19,25,28H,22H2,1H3,(H,23,26)(H,24,27)/t14-,19+/m1/s1" ZH2 InChIKey InChI 1.03 SNVYDNOGPYZQEV-KUHUBIRLSA-N ZH2 SMILES_CANONICAL CACTVS 3.385 "C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO" ZH2 SMILES CACTVS 3.385 "C[CH](O)[CH](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO" ZH2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)O" ZH2 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)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 ZH2 "SYSTEMATIC NAME" ACDLabs 12.01 "4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide" ZH2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[(2S,3R)-3-oxidanyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ZH2 "Create component" 2010-12-06 RCSB ZH2 "Modify formula" 2015-09-16 RCSB ZH2 "Modify value order" 2015-09-16 RCSB ZH2 "Initial release" 2015-09-23 RCSB ZH2 "Other modification" 2020-06-27 RCSB ##