data_OHL # _chem_comp.id OHL _chem_comp.name "N-hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]-N~2~-(pyridin-4-ylmethyl)glycinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H17 N3 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-Hydroxy-2-(4-methoxy-N-(pyridine-3-ylmethyl)phenylsulfonamido)acetamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-08-20 _chem_comp.pdbx_modified_date 2021-03-01 _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 351.378 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OHL _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 3OHL _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 OHL C C C 0 1 N N N -10.810 9.668 7.618 0.004 -2.488 0.072 C OHL 1 OHL N N N 0 1 N N N -9.627 10.006 9.799 -1.003 -0.295 -0.180 N OHL 2 OHL O O O 0 1 N N N -9.789 9.582 6.936 0.793 -1.931 0.806 O OHL 3 OHL CA CA C 0 1 N N N -10.790 9.367 9.131 -1.099 -1.700 -0.585 CA OHL 4 OHL CAA CAA C 0 1 N N N -8.463 16.949 7.083 5.781 1.735 1.639 CAA OHL 5 OHL OAC OAC O 0 1 N N N -11.512 11.564 10.629 -0.207 0.249 -2.452 OAC OHL 6 OHL OAD OAD O 0 1 N N N -9.299 11.824 11.626 -0.721 2.072 -0.821 OAD OHL 7 OHL OAE OAE O 0 1 N N N -12.074 10.301 5.783 1.155 -4.552 0.457 OAE OHL 8 OHL CAF CAF C 0 1 Y N N -7.614 5.741 11.294 -4.806 1.996 0.221 CAF OHL 9 OHL CAG CAG C 0 1 Y N N -7.765 6.193 9.029 -5.370 -0.176 0.742 CAG OHL 10 OHL CAH CAH C 0 1 Y N N -8.165 6.979 11.617 -3.466 1.743 0.446 CAH OHL 11 OHL CAI CAI C 0 1 Y N N -8.321 7.448 9.277 -4.048 -0.506 0.973 CAI OHL 12 OHL CAJ CAJ C 0 1 Y N N -7.965 14.106 8.101 3.711 -0.072 -0.785 CAJ OHL 13 OHL CAK CAK C 0 1 Y N N -10.289 14.340 7.509 3.215 1.672 0.790 CAK OHL 14 OHL CAL CAL C 0 1 Y N N -8.297 13.122 9.027 2.391 -0.075 -1.192 CAL OHL 15 OHL CAM CAM C 0 1 Y N N -10.625 13.353 8.434 1.899 1.672 0.371 CAM OHL 16 OHL CAO CAO C 0 1 N N N -9.136 9.218 10.956 -1.621 0.151 1.071 CAO OHL 17 OHL NAP NAP N 0 1 Y N N -7.432 5.388 10.028 -5.707 1.045 0.373 NAP OHL 18 OHL NAQ NAQ N 0 1 N N N -11.991 10.022 7.113 0.118 -3.811 -0.160 NAQ OHL 19 OHL OAR OAR O 0 1 N N N -8.628 15.683 6.437 5.424 0.808 0.612 OAR OHL 20 OHL CAT CAT C 0 1 Y N N -8.527 7.851 10.594 -3.074 0.470 0.829 CAT OHL 21 OHL CAU CAU C 0 1 Y N N -8.958 14.720 7.342 4.127 0.803 0.209 CAU OHL 22 OHL CAV CAV C 0 1 Y N N -9.626 12.741 9.189 1.486 0.796 -0.615 CAV OHL 23 OHL SAX SAX S 0 1 N N N -10.037 11.513 10.357 -0.197 0.789 -1.138 SAX OHL 24 OHL HA HA H 0 1 N N N -11.715 9.756 9.582 -1.003 -1.773 -1.668 HA OHL 25 OHL HAA HAA H 0 1 N N N -10.727 8.278 9.275 -2.065 -2.101 -0.277 HAA OHL 26 OHL HAAA HAAA H 0 0 N N N -8.197 17.711 6.335 5.197 1.526 2.535 HAAA OHL 27 OHL HAAB HAAB H 0 0 N N N -9.403 17.233 7.578 6.843 1.635 1.866 HAAB OHL 28 OHL HAAC HAAC H 0 0 N N N -7.661 16.876 7.833 5.576 2.750 1.299 HAAC OHL 29 OHL HAF HAF H 0 1 N N N -7.332 5.060 12.084 -5.120 2.985 -0.077 HAF OHL 30 OHL HAG HAG H 0 1 N N N -7.604 5.873 8.010 -6.135 -0.930 0.851 HAG OHL 31 OHL HAH HAH H 0 1 N N N -8.310 7.259 12.650 -2.734 2.528 0.324 HAH OHL 32 OHL HAI HAI H 0 1 N N N -8.588 8.099 8.458 -3.779 -1.507 1.275 HAI OHL 33 OHL HAJ HAJ H 0 1 N N N -6.933 14.395 7.970 4.418 -0.753 -1.236 HAJ OHL 34 OHL HAK HAK H 0 1 N N N -11.062 14.812 6.920 3.537 2.357 1.561 HAK OHL 35 OHL HAL HAL H 0 1 N N N -7.524 12.654 9.619 2.066 -0.759 -1.963 HAL OHL 36 OHL HAM HAM H 0 1 N N N -11.657 13.063 8.565 1.192 2.358 0.814 HAM OHL 37 OHL HAO HAO H 0 1 N N N -8.356 9.810 11.458 -1.542 -0.640 1.817 HAO OHL 38 OHL HAOA HAOA H 0 0 N N N -9.990 9.038 11.625 -1.108 1.043 1.432 HAOA OHL 39 OHL H16 H16 H 0 1 N N N -11.219 10.195 5.383 1.155 -5.492 0.230 H16 OHL 40 OHL H17 H17 H 0 1 N N N -12.799 10.082 7.699 -0.511 -4.255 -0.750 H17 OHL 41 # # 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 OHL C CA SING N N 1 OHL N SAX SING N N 2 OHL N CAO SING N N 3 OHL O C DOUB N N 4 OHL CA N SING N N 5 OHL CA HA SING N N 6 OHL CA HAA SING N N 7 OHL CAA HAAA SING N N 8 OHL CAA HAAB SING N N 9 OHL CAA HAAC SING N N 10 OHL OAE NAQ SING N N 11 OHL CAF CAH SING Y N 12 OHL CAF HAF SING N N 13 OHL CAG CAI DOUB Y N 14 OHL CAG NAP SING Y N 15 OHL CAG HAG SING N N 16 OHL CAH HAH SING N N 17 OHL CAI CAT SING Y N 18 OHL CAI HAI SING N N 19 OHL CAJ CAL SING Y N 20 OHL CAJ HAJ SING N N 21 OHL CAK CAM DOUB Y N 22 OHL CAK HAK SING N N 23 OHL CAL CAV DOUB Y N 24 OHL CAL HAL SING N N 25 OHL CAM CAV SING Y N 26 OHL CAM HAM SING N N 27 OHL CAO HAO SING N N 28 OHL CAO HAOA SING N N 29 OHL NAP CAF DOUB Y N 30 OHL NAQ C SING N N 31 OHL OAR CAA SING N N 32 OHL OAR CAU SING N N 33 OHL CAT CAH DOUB Y N 34 OHL CAT CAO SING N N 35 OHL CAU CAJ DOUB Y N 36 OHL CAU CAK SING Y N 37 OHL CAV SAX SING N N 38 OHL SAX OAC DOUB N N 39 OHL SAX OAD DOUB N N 40 OHL OAE H16 SING N N 41 OHL NAQ H17 SING N N 42 # # 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 OHL SMILES ACDLabs 12.01 "O=S(=O)(N(Cc1ccncc1)CC(=O)NO)c2ccc(OC)cc2" OHL InChI InChI 1.03 "InChI=1S/C15H17N3O5S/c1-23-13-2-4-14(5-3-13)24(21,22)18(11-15(19)17-20)10-12-6-8-16-9-7-12/h2-9,20H,10-11H2,1H3,(H,17,19)" OHL InChIKey InChI 1.03 BWTYNJYIHZVAOW-UHFFFAOYSA-N OHL SMILES_CANONICAL CACTVS 3.370 "COc1ccc(cc1)[S](=O)(=O)N(CC(=O)NO)Cc2ccncc2" OHL SMILES CACTVS 3.370 "COc1ccc(cc1)[S](=O)(=O)N(CC(=O)NO)Cc2ccncc2" OHL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "COc1ccc(cc1)S(=O)(=O)[N@@](Cc2ccncc2)CC(=O)NO" OHL SMILES "OpenEye OEToolkits" 1.7.2 "COc1ccc(cc1)S(=O)(=O)N(Cc2ccncc2)CC(=O)NO" # # 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 OHL "SYSTEMATIC NAME" ACDLabs 12.01 "N-hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]-N~2~-(pyridin-4-ylmethyl)glycinamide" OHL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "2-[(4-methoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]-N-oxidanyl-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 OHL "Create component" 2010-08-20 RCSB OHL "Other modification" 2011-06-22 RCSB OHL "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id OHL _pdbx_chem_comp_synonyms.name "N-Hydroxy-2-(4-methoxy-N-(pyridine-3-ylmethyl)phenylsulfonamido)acetamide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##