data_SB9 # _chem_comp.id SB9 _chem_comp.name "HYDROXY[3-(6-METHYLPYRIDIN-2-YL)PROPYL]FORMAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms SB-505684 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-08-16 _chem_comp.pdbx_modified_date 2020-06-17 _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 194.230 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SB9 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2AIE _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 SB9 C1 C1 C 0 1 Y N N 23.856 -5.288 8.967 3.061 1.037 0.043 C1 SB9 1 SB9 N2 N2 N 0 1 Y N N 24.323 -4.920 7.743 1.908 0.568 -0.392 N2 SB9 2 SB9 C3 C3 C 0 1 Y N N 25.454 -4.150 7.615 1.628 -0.720 -0.360 C3 SB9 3 SB9 C4 C4 C 0 1 Y N N 26.200 -3.697 8.727 2.538 -1.630 0.145 C4 SB9 4 SB9 C5 C5 C 0 1 Y N N 25.778 -4.039 10.021 3.759 -1.172 0.617 C5 SB9 5 SB9 C6 C6 C 0 1 Y N N 24.491 -4.914 10.159 4.020 0.188 0.562 C6 SB9 6 SB9 C7 C7 C 0 1 N N N 22.616 -6.129 8.988 3.334 2.518 -0.022 C7 SB9 7 SB9 C11 C11 C 0 1 N N N 25.863 -3.813 6.206 0.297 -1.206 -0.875 C11 SB9 8 SB9 C12 C12 C 0 1 N N N 26.851 -4.825 5.596 -0.830 -0.460 -0.158 C12 SB9 9 SB9 C15 C15 C 0 1 N N N 27.501 -4.333 4.290 -2.181 -0.953 -0.681 C15 SB9 10 SB9 N18 N18 N 0 1 N N N 28.840 -3.806 4.559 -3.260 -0.238 0.005 N18 SB9 11 SB9 O21 O21 O 0 1 N N N 29.928 -4.673 4.547 -4.016 -0.892 1.008 O21 SB9 12 SB9 C23 C23 C 0 1 N N N 29.005 -2.485 4.813 -3.534 1.041 -0.319 C23 SB9 13 SB9 O24 O24 O 0 1 N N N 30.081 -1.949 5.049 -4.427 1.633 0.249 O24 SB9 14 SB9 H4 H4 H 0 1 N N N 27.104 -3.081 8.586 2.301 -2.683 0.172 H4 SB9 15 SB9 H5 H5 H 0 1 N N N 26.397 -3.657 10.849 4.490 -1.860 1.017 H5 SB9 16 SB9 H6 H6 H 0 1 N N N 24.031 -5.267 11.097 4.961 0.579 0.919 H6 SB9 17 SB9 H71 1H7 H 0 1 N N N 22.233 -6.430 9.990 3.805 2.760 -0.974 H71 SB9 18 SB9 H72 2H7 H 0 1 N N N 21.806 -5.616 8.417 2.395 3.065 0.069 H72 SB9 19 SB9 H73 3H7 H 0 1 N N N 22.768 -7.035 8.357 3.999 2.801 0.795 H73 SB9 20 SB9 H111 1H11 H 0 0 N N N 24.967 -3.692 5.552 0.233 -1.020 -1.947 H111 SB9 21 SB9 H112 2H11 H 0 0 N N N 26.273 -2.777 6.150 0.203 -2.275 -0.686 H112 SB9 22 SB9 H121 1H12 H 0 0 N N N 27.629 -5.115 6.339 -0.765 -0.646 0.914 H121 SB9 23 SB9 H122 2H12 H 0 0 N N N 26.360 -5.814 5.445 -0.736 0.609 -0.348 H122 SB9 24 SB9 H151 1H15 H 0 0 N N N 27.515 -5.126 3.507 -2.246 -0.766 -1.753 H151 SB9 25 SB9 H152 2H15 H 0 0 N N N 26.860 -3.590 3.759 -2.275 -2.022 -0.492 H152 SB9 26 SB9 H21 H21 H 0 1 N N N 30.796 -4.331 4.721 -4.668 -0.253 1.328 H21 SB9 27 SB9 H23 H23 H 0 1 N N N 28.169 -1.765 4.829 -2.957 1.539 -1.084 H23 SB9 28 # # 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 SB9 C1 N2 DOUB Y N 1 SB9 C1 C6 SING Y N 2 SB9 C1 C7 SING N N 3 SB9 N2 C3 SING Y N 4 SB9 C3 C4 DOUB Y N 5 SB9 C3 C11 SING N N 6 SB9 C4 C5 SING Y N 7 SB9 C4 H4 SING N N 8 SB9 C5 C6 DOUB Y N 9 SB9 C5 H5 SING N N 10 SB9 C6 H6 SING N N 11 SB9 C7 H71 SING N N 12 SB9 C7 H72 SING N N 13 SB9 C7 H73 SING N N 14 SB9 C11 C12 SING N N 15 SB9 C11 H111 SING N N 16 SB9 C11 H112 SING N N 17 SB9 C12 C15 SING N N 18 SB9 C12 H121 SING N N 19 SB9 C12 H122 SING N N 20 SB9 C15 N18 SING N N 21 SB9 C15 H151 SING N N 22 SB9 C15 H152 SING N N 23 SB9 N18 O21 SING N N 24 SB9 N18 C23 SING N N 25 SB9 O21 H21 SING N N 26 SB9 C23 O24 DOUB N N 27 SB9 C23 H23 SING N N 28 # # 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 SB9 SMILES ACDLabs 10.04 "O=CN(O)CCCc1nc(ccc1)C" SB9 SMILES_CANONICAL CACTVS 3.341 "Cc1cccc(CCCN(O)C=O)n1" SB9 SMILES CACTVS 3.341 "Cc1cccc(CCCN(O)C=O)n1" SB9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cccc(n1)CCCN(C=O)O" SB9 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cccc(n1)CCCN(C=O)O" SB9 InChI InChI 1.03 "InChI=1S/C10H14N2O2/c1-9-4-2-5-10(11-9)6-3-7-12(14)8-13/h2,4-5,8,14H,3,6-7H2,1H3" SB9 InChIKey InChI 1.03 FJYUGRZKJXCRFF-UHFFFAOYSA-N # # 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 SB9 "SYSTEMATIC NAME" ACDLabs 10.04 "N-hydroxy-N-[3-(6-methylpyridin-2-yl)propyl]formamide" SB9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-hydroxy-N-[3-(6-methylpyridin-2-yl)propyl]methanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SB9 "Create component" 2005-08-16 RCSB SB9 "Modify descriptor" 2011-06-04 RCSB SB9 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SB9 _pdbx_chem_comp_synonyms.name SB-505684 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##