data_JGM # _chem_comp.id JGM _chem_comp.name "{N}-[(2~{S})-1-diazanyl-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H15 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-10 _chem_comp.pdbx_modified_date 2018-10-05 _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 237.255 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JGM _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 5QDX _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 JGM C10 C1 C 0 1 Y N N -60.642 24.603 8.994 -3.877 -0.318 0.114 C10 JGM 1 JGM C01 C2 C 0 1 N N N -67.201 23.718 12.312 0.927 3.609 -0.196 C01 JGM 2 JGM C02 C3 C 0 1 N N N -65.949 23.163 12.778 1.150 2.216 0.336 C02 JGM 3 JGM O03 O1 O 0 1 N N N -65.973 22.025 13.272 1.553 2.057 1.468 O03 JGM 4 JGM N04 N1 N 0 1 N N N -64.767 23.797 12.642 0.901 1.148 -0.447 N04 JGM 5 JGM C05 C4 C 0 1 N N S -63.639 23.234 13.106 1.118 -0.206 0.070 C05 JGM 6 JGM C06 C5 C 0 1 N N N -62.427 24.140 12.835 0.229 -1.191 -0.690 C06 JGM 7 JGM C07 C6 C 0 1 Y N N -61.860 24.232 11.495 -1.219 -0.883 -0.407 C07 JGM 8 JGM C08 C7 C 0 1 Y N N -61.755 25.467 10.911 -1.907 0.004 -1.214 C08 JGM 9 JGM C09 C8 C 0 1 Y N N -61.191 25.650 9.680 -3.234 0.287 -0.956 C09 JGM 10 JGM C11 C9 C 0 1 Y N N -60.677 23.364 9.539 -3.184 -1.207 0.923 C11 JGM 11 JGM C12 C10 C 0 1 Y N N -61.292 23.194 10.838 -1.857 -1.488 0.661 C12 JGM 12 JGM O13 O2 O 0 1 N N N -60.127 24.854 7.826 -5.181 -0.036 0.373 O13 JGM 13 JGM C14 C11 C 0 1 N N N -63.883 23.091 14.615 2.564 -0.588 -0.115 C14 JGM 14 JGM O15 O3 O 0 1 N N N -64.641 23.888 15.239 3.337 0.193 -0.628 O15 JGM 15 JGM N16 N2 N 0 1 N N N -63.375 22.044 15.257 2.998 -1.798 0.290 N16 JGM 16 JGM N17 N3 N 0 1 N N N -63.559 21.834 16.537 4.308 -2.145 0.123 N17 JGM 17 JGM H011 H1 H 0 0 N N N -68.011 22.994 12.485 1.180 4.337 0.574 H011 JGM 18 JGM H012 H2 H 0 0 N N N -67.417 24.647 12.860 1.559 3.769 -1.070 H012 JGM 19 JGM H013 H3 H 0 0 N N N -67.128 23.936 11.236 -0.120 3.726 -0.478 H013 JGM 20 JGM H041 H4 H 0 0 N N N -64.730 24.690 12.194 0.579 1.275 -1.353 H041 JGM 21 JGM H051 H5 H 0 0 N N N -63.457 22.241 12.669 0.868 -0.234 1.131 H051 JGM 22 JGM H062 H6 H 0 0 N N N -61.619 23.793 13.496 0.417 -1.099 -1.760 H062 JGM 23 JGM H061 H7 H 0 0 N N N -62.724 25.159 13.123 0.454 -2.207 -0.368 H061 JGM 24 JGM H081 H8 H 0 0 N N N -62.132 26.328 11.443 -1.406 0.476 -2.046 H081 JGM 25 JGM H091 H9 H 0 0 N N N -61.179 26.637 9.242 -3.771 0.980 -1.588 H091 JGM 26 JGM H111 H10 H 0 0 N N N -60.254 22.520 9.015 -3.682 -1.680 1.756 H111 JGM 27 JGM H121 H11 H 0 0 N N N -61.298 22.215 11.294 -1.317 -2.180 1.290 H121 JGM 28 JGM H131 H12 H 0 0 N N N -60.206 25.782 7.637 -5.310 0.713 0.970 H131 JGM 29 JGM H161 H13 H 0 0 N N N -62.827 21.387 14.739 2.380 -2.423 0.701 H161 JGM 30 JGM H171 H14 H 0 0 N N N -63.090 20.993 16.808 4.919 -1.473 0.562 H171 JGM 31 JGM H172 H15 H 0 0 N N N -63.190 22.604 17.057 4.484 -3.075 0.472 H172 JGM 32 # 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 JGM O13 C10 SING N N 1 JGM C10 C11 DOUB Y N 2 JGM C10 C09 SING Y N 3 JGM C11 C12 SING Y N 4 JGM C09 C08 DOUB Y N 5 JGM C12 C07 DOUB Y N 6 JGM C08 C07 SING Y N 7 JGM C07 C06 SING N N 8 JGM C01 C02 SING N N 9 JGM N04 C02 SING N N 10 JGM N04 C05 SING N N 11 JGM C02 O03 DOUB N N 12 JGM C06 C05 SING N N 13 JGM C05 C14 SING N N 14 JGM C14 O15 DOUB N N 15 JGM C14 N16 SING N N 16 JGM N16 N17 SING N N 17 JGM C01 H011 SING N N 18 JGM C01 H012 SING N N 19 JGM C01 H013 SING N N 20 JGM N04 H041 SING N N 21 JGM C05 H051 SING N N 22 JGM C06 H062 SING N N 23 JGM C06 H061 SING N N 24 JGM C08 H081 SING N N 25 JGM C09 H091 SING N N 26 JGM C11 H111 SING N N 27 JGM C12 H121 SING N N 28 JGM O13 H131 SING N N 29 JGM N16 H161 SING N N 30 JGM N17 H171 SING N N 31 JGM N17 H172 SING N N 32 # 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 JGM SMILES ACDLabs 12.01 "c1(ccc(CC(NC(C)=O)C(=O)NN)cc1)O" JGM InChI InChI 1.03 "InChI=1S/C11H15N3O3/c1-7(15)13-10(11(17)14-12)6-8-2-4-9(16)5-3-8/h2-5,10,16H,6,12H2,1H3,(H,13,15)(H,14,17)/t10-/m0/s1" JGM InChIKey InChI 1.03 CRZZRSWETKBGET-JTQLQIEISA-N JGM SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NN" JGM SMILES CACTVS 3.385 "CC(=O)N[CH](Cc1ccc(O)cc1)C(=O)NN" JGM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)NN" JGM SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)NC(Cc1ccc(cc1)O)C(=O)NN" # 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 JGM "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]acetamide (non-preferred name)" JGM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(2~{S})-1-diazanyl-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JGM "Create component" 2018-09-10 RCSB JGM "Initial release" 2018-10-10 RCSB #