data_64D # _chem_comp.id 64D _chem_comp.name "4-({[(4-chlorophenyl)sulfonyl]amino}methyl)piperidine-1-carboxylic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H17 Cl N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-30 _chem_comp.pdbx_modified_date 2015-01-16 _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 332.803 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 64D _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 4UUQ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 64D C13 C13 C 0 1 Y N N 29.087 54.300 9.425 -3.165 0.213 1.231 C13 64D 1 64D C17 C17 C 0 1 Y N N 28.446 53.241 7.360 -2.853 0.101 -1.141 C17 64D 2 64D C14 C14 C 0 1 Y N N 29.645 55.337 8.717 -3.948 -0.925 1.183 C14 64D 3 64D C16 C16 C 0 1 Y N N 29.003 54.285 6.662 -3.636 -1.038 -1.190 C16 64D 4 64D C10 C10 C 0 1 Y N N 28.497 53.273 8.732 -2.617 0.725 0.070 C10 64D 5 64D C15 C15 C 0 1 Y N N 29.598 55.322 7.343 -4.184 -1.551 -0.028 C15 64D 6 64D C19 C19 C 0 1 N N N 20.719 52.567 12.102 5.505 -1.372 0.189 C19 64D 7 64D C4 C4 C 0 1 N N N 23.647 53.843 10.405 2.855 0.186 -1.546 C4 64D 8 64D C5 C5 C 0 1 N N N 23.502 51.424 10.107 2.410 0.163 0.914 C5 64D 9 64D C2 C2 C 0 1 N N N 22.165 53.919 10.681 4.365 0.213 -1.288 C2 64D 10 64D C3 C3 C 0 1 N N N 22.019 51.439 10.380 3.915 0.191 1.201 C3 64D 11 64D C6 C6 C 0 1 N N N 23.881 52.718 9.433 2.132 0.897 -0.400 C6 64D 12 64D C7 C7 C 0 1 N N N 25.302 52.694 8.916 0.627 0.902 -0.673 C7 64D 13 64D N1 N1 N 0 1 N N N 21.627 52.639 11.074 4.628 -0.360 0.040 N1 64D 14 64D N8 N8 N 0 1 N N N 26.243 52.560 10.040 -0.054 1.684 0.361 N8 64D 15 64D O20 O20 O 0 1 N N N 20.179 53.491 12.694 6.088 -1.818 -0.779 O20 64D 16 64D O11 O11 O 0 1 N N N 27.661 50.829 8.720 -1.672 2.755 -1.164 O11 64D 17 64D O12 O12 O 0 1 N N N 28.579 51.832 10.862 -1.997 2.873 1.311 O12 64D 18 64D S9 S9 S 0 1 N N N 27.791 51.934 9.650 -1.619 2.176 0.132 S9 64D 19 64D CL1 CL1 CL 0 0 N N N 30.297 56.631 6.468 -5.167 -2.980 -0.090 CL1 64D 20 64D O22 O22 O 0 1 N Y N 20.227 51.284 12.429 5.736 -1.887 1.411 O22 64D 21 64D H13 H13 H 0 1 N N N 29.112 54.293 10.505 -2.984 0.704 2.176 H13 64D 22 64D H14 H14 H 0 1 N N N 30.117 56.158 9.236 -4.376 -1.325 2.090 H14 64D 23 64D H17 H17 H 0 1 N N N 27.980 52.416 6.843 -2.425 0.501 -2.048 H17 64D 24 64D H16 H16 H 0 1 N N N 28.974 54.292 5.582 -3.820 -1.526 -2.136 H16 64D 25 64D H41C H41C H 0 0 N N N 23.995 54.791 9.969 2.638 0.695 -2.485 H41C 64D 26 64D H42C H42C H 0 0 N N N 24.192 53.648 11.341 2.515 -0.848 -1.606 H42C 64D 27 64D H21C H21C H 0 0 N N N 21.990 54.643 11.491 4.877 -0.376 -2.048 H21C 64D 28 64D H22C H22C H 0 0 N N N 21.650 54.257 9.770 4.722 1.242 -1.318 H22C 64D 29 64D H6 H6 H 0 1 N N N 23.210 52.864 8.574 2.491 1.923 -0.326 H6 64D 30 64D H51C H51C H 0 0 N N N 24.052 51.325 11.054 2.074 -0.870 0.831 H51C 64D 31 64D H52C H52C H 0 0 N N N 23.749 50.578 9.449 1.876 0.656 1.726 H52C 64D 32 64D H31C H31C H 0 0 N N N 21.478 51.385 9.424 4.235 1.218 1.373 H31C 64D 33 64D H32C H32C H 0 0 N N N 21.759 50.567 10.998 4.130 -0.414 2.082 H32C 64D 34 64D H71C H71C H 0 0 N N N 25.427 51.841 8.232 0.436 1.346 -1.650 H71C 64D 35 64D H72C H72C H 0 0 N N N 25.509 53.630 8.376 0.252 -0.122 -0.660 H72C 64D 36 64D H8 H8 H 0 1 N N N 26.371 53.467 10.442 0.412 1.915 1.181 H8 64D 37 64D H22 H22 H 0 1 N N N 19.536 51.365 13.076 6.374 -2.612 1.469 H22 64D 38 # 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 64D C13 C14 SING Y N 1 64D C13 C10 DOUB Y N 2 64D C17 C16 DOUB Y N 3 64D C17 C10 SING Y N 4 64D C14 C15 DOUB Y N 5 64D C16 C15 SING Y N 6 64D C10 S9 SING N N 7 64D C15 CL1 SING N N 8 64D C19 N1 SING N N 9 64D C19 O20 DOUB N N 10 64D C19 O22 SING N N 11 64D C4 C2 SING N N 12 64D C4 C6 SING N N 13 64D C5 C3 SING N N 14 64D C5 C6 SING N N 15 64D C2 N1 SING N N 16 64D C3 N1 SING N N 17 64D C6 C7 SING N N 18 64D C7 N8 SING N N 19 64D N8 S9 SING N N 20 64D O11 S9 DOUB N N 21 64D O12 S9 DOUB N N 22 64D C13 H13 SING N N 23 64D C14 H14 SING N N 24 64D C17 H17 SING N N 25 64D C16 H16 SING N N 26 64D C4 H41C SING N N 27 64D C4 H42C SING N N 28 64D C2 H21C SING N N 29 64D C2 H22C SING N N 30 64D C6 H6 SING N N 31 64D C5 H51C SING N N 32 64D C5 H52C SING N N 33 64D C3 H31C SING N N 34 64D C3 H32C SING N N 35 64D C7 H71C SING N N 36 64D C7 H72C SING N N 37 64D N8 H8 SING N N 38 64D O22 H22 SING N N 39 # 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 64D SMILES ACDLabs 12.01 "Clc1ccc(cc1)S(=O)(=O)NCC2CCN(C(=O)O)CC2" 64D InChI InChI 1.03 "InChI=1S/C13H17ClN2O4S/c14-11-1-3-12(4-2-11)21(19,20)15-9-10-5-7-16(8-6-10)13(17)18/h1-4,10,15H,5-9H2,(H,17,18)" 64D InChIKey InChI 1.03 CFNWARLITZSZQR-UHFFFAOYSA-N 64D SMILES_CANONICAL CACTVS 3.385 "OC(=O)N1CCC(CC1)CN[S](=O)(=O)c2ccc(Cl)cc2" 64D SMILES CACTVS 3.385 "OC(=O)N1CCC(CC1)CN[S](=O)(=O)c2ccc(Cl)cc2" 64D SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1S(=O)(=O)NCC2CCN(CC2)C(=O)O)Cl" 64D SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1S(=O)(=O)NCC2CCN(CC2)C(=O)O)Cl" # 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 64D "SYSTEMATIC NAME" ACDLabs 12.01 "4-({[(4-chlorophenyl)sulfonyl]amino}methyl)piperidine-1-carboxylic acid" 64D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[[(4-chlorophenyl)sulfonylamino]methyl]piperidine-1-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 64D "Create component" 2014-07-30 EBI 64D "Initial release" 2015-01-21 RCSB #