data_SPC # _chem_comp.id SPC _chem_comp.name "N-HYDROXY 1N(4-METHOXYPHENYL)SULFONYL-4-(Z,E-N-METHOXYIMINO)PYRROLIDINE-2R-CARBOXAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H19 N3 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-10-26 _chem_comp.pdbx_modified_date 2011-06-04 _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 345.371 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SPC _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 1D7X _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 SPC C1 C1 C 0 1 Y N N -7.382 19.822 29.599 0.040 -0.654 -1.979 C1 SPC 1 SPC C2 C2 C 0 1 Y N N -7.668 18.544 29.125 1.283 -0.973 -2.493 C2 SPC 2 SPC C3 C3 C 0 1 Y N N -6.795 17.491 29.370 1.692 -0.437 -3.699 C3 SPC 3 SPC C4 C4 C 0 1 Y N N -5.619 17.798 30.080 0.852 0.419 -4.396 C4 SPC 4 SPC C5 C5 C 0 1 Y N N -5.324 19.083 30.472 -0.394 0.737 -3.878 C5 SPC 5 SPC C6 C6 C 0 1 Y N N -6.188 20.122 30.224 -0.800 0.195 -2.674 C6 SPC 6 SPC S11 S11 S 0 1 N N N -8.532 21.145 29.485 -0.477 -1.339 -0.440 S11 SPC 7 SPC O12 O12 O 0 1 N N N -8.099 22.147 30.402 0.296 -2.517 -0.262 O12 SPC 8 SPC O13 O13 O 0 1 N N N -9.864 20.685 29.554 -1.897 -1.281 -0.450 O13 SPC 9 SPC O35 O35 O 0 1 N N N -4.636 16.902 30.463 1.251 0.947 -5.583 O35 SPC 10 SPC C8 C8 C 0 1 N N N -4.896 15.563 30.132 0.184 1.777 -6.045 C8 SPC 11 SPC N14 N14 N 0 1 N N N -8.423 21.963 27.972 0.007 -0.297 0.752 N14 SPC 12 SPC C15 C15 C 0 1 N N R -7.426 22.986 27.676 -0.780 0.826 1.280 C15 SPC 13 SPC C16 C16 C 0 1 N N N -7.881 23.569 26.333 0.059 1.492 2.390 C16 SPC 14 SPC C17 C17 C 0 1 N N S -8.458 22.319 25.696 1.034 0.361 2.814 C17 SPC 15 SPC C29 C29 C 0 1 N N N -5.990 22.340 27.477 -2.079 0.321 1.853 C29 SPC 16 SPC O31 O31 O 0 1 N N N -5.697 21.392 26.735 -2.338 -0.862 1.816 O31 SPC 17 SPC N32 N32 N 0 1 N N N -5.001 22.931 28.183 -2.953 1.185 2.406 N32 SPC 18 SPC O33 O33 O 0 1 N N N -3.702 22.336 28.049 -4.173 0.711 2.944 O33 SPC 19 SPC C18 C18 C 0 1 N N N -8.668 21.207 26.748 1.299 -0.344 1.461 C18 SPC 20 SPC N23 N23 N 0 1 N N N -8.890 22.159 24.418 2.275 0.917 3.369 N23 SPC 21 SPC O24 O24 O 0 1 N N N -8.766 22.942 23.287 2.810 -0.085 4.290 O24 SPC 22 SPC C25 C25 C 0 1 N N N -8.802 22.176 22.125 4.018 0.453 4.832 C25 SPC 23 SPC HC21 1HC2 H 0 0 N N N -8.592 18.364 28.551 1.936 -1.640 -1.950 HC21 SPC 24 SPC HC31 1HC3 H 0 0 N N N -7.022 16.469 29.020 2.663 -0.686 -4.100 HC31 SPC 25 SPC HC51 1HC5 H 0 0 N N N -4.374 19.284 30.996 -1.049 1.405 -4.418 HC51 SPC 26 SPC HC61 1HC6 H 0 0 N N N -5.933 21.155 30.514 -1.771 0.441 -2.271 HC61 SPC 27 SPC HC81 1HC8 H 0 0 N N N -4.104 14.841 30.440 0.460 2.225 -7.000 HC81 SPC 28 SPC HC82 2HC8 H 0 0 N N N -5.884 15.249 30.541 -0.715 1.175 -6.172 HC82 SPC 29 SPC HC83 3HC8 H 0 0 N N N -5.099 15.468 29.039 -0.005 2.565 -5.316 HC83 SPC 30 SPC H151 1H15 H 0 0 N N N -7.348 23.735 28.497 -0.980 1.544 0.485 H151 SPC 31 SPC H161 1H16 H 0 0 N N N -8.563 24.448 26.388 -0.573 1.789 3.227 H161 SPC 32 SPC H162 2H16 H 0 0 N N N -7.100 24.102 25.742 0.608 2.348 1.998 H162 SPC 33 SPC H171 1H17 H 0 0 N N N -7.993 22.404 24.685 0.561 -0.316 3.523 H171 SPC 34 SPC H32 H32 H 0 1 N N N -5.213 23.745 28.759 -2.745 2.133 2.435 H32 SPC 35 SPC H33 H33 H 0 1 N N N -3.006 22.751 28.545 -4.647 1.482 3.285 H33 SPC 36 SPC H181 1H18 H 0 0 N N N -8.050 20.288 26.613 2.061 0.191 0.896 H181 SPC 37 SPC H182 2H18 H 0 0 N N N -9.643 20.668 26.697 1.604 -1.378 1.625 H182 SPC 38 SPC H231 1H23 H 0 0 N N N -9.894 22.006 24.509 2.011 1.714 3.929 H231 SPC 39 SPC H251 1H25 H 0 0 N N N -8.701 22.808 21.212 4.455 -0.262 5.527 H251 SPC 40 SPC H252 2H25 H 0 0 N N N -8.034 21.367 22.146 4.722 0.651 4.023 H252 SPC 41 SPC H253 3H25 H 0 0 N N N -9.719 21.543 22.083 3.798 1.382 5.357 H253 SPC 42 # 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 SPC C1 C2 DOUB Y N 1 SPC C1 C6 SING Y N 2 SPC C1 S11 SING N N 3 SPC C2 C3 SING Y N 4 SPC C2 HC21 SING N N 5 SPC C3 C4 DOUB Y N 6 SPC C3 HC31 SING N N 7 SPC C4 C5 SING Y N 8 SPC C4 O35 SING N N 9 SPC C5 C6 DOUB Y N 10 SPC C5 HC51 SING N N 11 SPC C6 HC61 SING N N 12 SPC S11 O12 DOUB N N 13 SPC S11 O13 DOUB N N 14 SPC S11 N14 SING N N 15 SPC O35 C8 SING N N 16 SPC C8 HC81 SING N N 17 SPC C8 HC82 SING N N 18 SPC C8 HC83 SING N N 19 SPC N14 C15 SING N N 20 SPC N14 C18 SING N N 21 SPC C15 C16 SING N N 22 SPC C15 C29 SING N N 23 SPC C15 H151 SING N N 24 SPC C16 C17 SING N N 25 SPC C16 H161 SING N N 26 SPC C16 H162 SING N N 27 SPC C17 C18 SING N N 28 SPC C17 N23 SING N N 29 SPC C17 H171 SING N N 30 SPC C29 O31 DOUB N N 31 SPC C29 N32 SING N N 32 SPC N32 O33 SING N N 33 SPC N32 H32 SING N N 34 SPC O33 H33 SING N N 35 SPC C18 H181 SING N N 36 SPC C18 H182 SING N N 37 SPC N23 O24 SING N N 38 SPC N23 H231 SING N N 39 SPC O24 C25 SING N N 40 SPC C25 H251 SING N N 41 SPC C25 H252 SING N N 42 SPC C25 H253 SING N N 43 # 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 SPC SMILES ACDLabs 10.04 "O=S(=O)(c1ccc(OC)cc1)N2C(C(=O)NO)CC(NOC)C2" SPC SMILES_CANONICAL CACTVS 3.341 "CON[C@H]1C[C@@H](N(C1)[S](=O)(=O)c2ccc(OC)cc2)C(=O)NO" SPC SMILES CACTVS 3.341 "CON[CH]1C[CH](N(C1)[S](=O)(=O)c2ccc(OC)cc2)C(=O)NO" SPC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1)S(=O)(=O)[N@@]2CC(C[C@@H]2C(=O)NO)NOC" SPC SMILES "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1)S(=O)(=O)N2CC(CC2C(=O)NO)NOC" SPC InChI InChI 1.03 "InChI=1S/C13H19N3O6S/c1-21-10-3-5-11(6-4-10)23(19,20)16-8-9(15-22-2)7-12(16)13(17)14-18/h3-6,9,12,15,18H,7-8H2,1-2H3,(H,14,17)/t9-,12+/m0/s1" SPC InChIKey InChI 1.03 OJLWCTMBGWSVFC-JOYOIKCWSA-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 SPC "SYSTEMATIC NAME" ACDLabs 10.04 "(4S)-N-hydroxy-4-(methoxyamino)-1-[(4-methoxyphenyl)sulfonyl]-D-prolinamide" SPC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1R,2R)-N-hydroxy-4-(methoxyamino)-1-(4-methoxyphenyl)sulfonyl-pyrrolidine-2-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 SPC "Create component" 1999-10-26 RCSB SPC "Modify descriptor" 2011-06-04 RCSB #