data_LLD # _chem_comp.id LLD _chem_comp.name "2-(pyridin-3-ylcarbonylamino)ethyl (2~{S})-1-(phenylmethyl)sulfonylpiperidine-2-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H25 N3 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-01 _chem_comp.pdbx_modified_date 2020-02-07 _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 431.505 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LLD _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 6O4A _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 LLD C15 C1 C 0 1 Y N N -62.923 -33.988 226.083 -5.877 0.684 -0.068 C15 LLD 1 LLD C17 C2 C 0 1 Y N N -60.974 -33.682 227.450 -8.213 0.178 -0.067 C17 LLD 2 LLD C20 C3 C 0 1 Y N N -62.350 -33.146 225.141 -5.699 -0.342 0.860 C20 LLD 3 LLD C24 C4 C 0 1 Y N N -67.616 -32.385 222.382 4.475 1.019 0.707 C24 LLD 4 LLD C26 C5 C 0 1 Y N N -67.557 -29.985 222.517 4.668 3.395 0.932 C26 LLD 5 LLD C28 C6 C 0 1 Y N N -69.577 -31.118 221.866 6.582 2.091 0.325 C28 LLD 6 LLD C04 C7 C 0 1 N N N -63.754 -34.925 221.715 2.618 -3.249 -0.947 C04 LLD 7 LLD C05 C8 C 0 1 N N N -62.667 -35.827 221.118 2.456 -4.149 0.282 C05 LLD 8 LLD C06 C9 C 0 1 N N N -63.052 -37.317 220.952 0.979 -4.201 0.680 C06 LLD 9 LLD C07 C10 C 0 1 N N N -64.425 -37.461 220.282 0.498 -2.795 1.044 C07 LLD 10 LLD C08 C11 C 0 1 N N S -65.524 -36.802 221.150 0.638 -1.879 -0.176 C08 LLD 11 LLD C09 C12 C 0 1 N N N -65.663 -37.652 222.406 0.296 -0.464 0.213 C09 LLD 12 LLD C11 C13 C 0 1 N N N -65.639 -37.559 224.852 -1.065 1.491 0.122 C11 LLD 13 LLD C12 C14 C 0 1 N N N -65.748 -36.509 225.969 -2.342 1.991 -0.556 C12 LLD 14 LLD C14 C15 C 0 1 N N N -64.269 -34.557 225.774 -4.723 1.474 -0.547 C14 LLD 15 LLD C16 C16 C 0 1 Y N N -62.218 -34.262 227.264 -7.167 0.950 -0.543 C16 LLD 16 LLD C18 C17 C 0 1 Y N N -60.480 -32.844 226.463 -7.953 -0.821 0.853 C18 LLD 17 LLD C23 C18 C 0 1 N N N -66.918 -33.701 222.539 3.640 -0.235 0.767 C23 LLD 18 LLD C25 C19 C 0 1 Y N N -66.933 -31.211 222.637 3.902 2.245 0.987 C25 LLD 19 LLD C27 C20 C 0 1 Y N N -68.881 -29.941 222.117 6.007 3.318 0.599 C27 LLD 20 LLD C29 C21 C 0 1 Y N N -68.944 -32.351 222.000 5.816 0.941 0.380 C29 LLD 21 LLD N03 N1 N 0 1 N N N -65.156 -35.406 221.487 2.025 -1.936 -0.657 N03 LLD 22 LLD N13 N2 N 0 1 N N N -64.473 -35.826 226.185 -3.486 1.209 -0.082 N13 LLD 23 LLD N19 N3 N 0 1 Y N N -61.148 -32.593 225.337 -6.727 -1.049 1.283 N19 LLD 24 LLD O01 O1 O 0 1 N N N -67.304 -34.971 220.074 1.933 0.441 -1.169 O01 LLD 25 LLD O10 O2 O 0 1 N N N -65.605 -36.928 223.518 -0.797 0.126 -0.296 O10 LLD 26 LLD O21 O3 O 0 1 N N N -65.152 -33.889 225.243 -4.889 2.363 -1.359 O21 LLD 27 LLD O22 O4 O 0 1 N N N -65.826 -38.839 222.420 1.005 0.140 0.983 O22 LLD 28 LLD O30 O5 O 0 1 N N N -65.415 -33.065 220.226 3.909 -0.906 -1.802 O30 LLD 29 LLD S02 S1 S 0 1 N N N -66.249 -34.200 220.907 2.905 -0.549 -0.862 S02 LLD 30 LLD H1 H1 H 0 1 N N N -60.402 -33.879 228.345 -9.222 0.355 -0.411 H1 LLD 31 LLD H2 H2 H 0 1 N N N -62.887 -32.932 224.229 -4.710 -0.559 1.235 H2 LLD 32 LLD H3 H3 H 0 1 N N N -67.019 -29.073 222.732 4.219 4.353 1.150 H3 LLD 33 LLD H4 H4 H 0 1 N N N -70.614 -31.076 221.566 7.629 2.030 0.070 H4 LLD 34 LLD H5 H5 H 0 1 N N N -63.586 -34.857 222.800 3.677 -3.129 -1.175 H5 LLD 35 LLD H6 H6 H 0 1 N N N -63.656 -33.926 221.266 2.109 -3.699 -1.800 H6 LLD 36 LLD H7 H7 H 0 1 N N N -61.786 -35.776 221.775 2.804 -5.155 0.044 H7 LLD 37 LLD H8 H8 H 0 1 N N N -62.407 -35.432 220.125 3.042 -3.747 1.107 H8 LLD 38 LLD H9 H9 H 0 1 N N N -63.084 -37.792 221.943 0.391 -4.581 -0.155 H9 LLD 39 LLD H10 H10 H 0 1 N N N -62.295 -37.817 220.330 0.858 -4.860 1.539 H10 LLD 40 LLD H11 H11 H 0 1 N N N -64.400 -36.972 219.297 -0.548 -2.836 1.350 H11 LLD 41 LLD H12 H12 H 0 1 N N N -64.656 -38.529 220.155 1.102 -2.405 1.863 H12 LLD 42 LLD H13 H13 H 0 1 N N N -66.474 -36.815 220.595 -0.035 -2.216 -0.965 H13 LLD 43 LLD H14 H14 H 0 1 N N N -66.508 -38.231 224.907 -0.228 2.129 -0.162 H14 LLD 44 LLD H15 H15 H 0 1 N N N -64.716 -38.140 224.996 -1.193 1.520 1.204 H15 LLD 45 LLD H16 H16 H 0 1 N N N -66.509 -35.766 225.689 -2.494 3.043 -0.313 H16 LLD 46 LLD H17 H17 H 0 1 N N N -66.049 -37.008 226.902 -2.247 1.878 -1.636 H17 LLD 47 LLD H18 H18 H 0 1 N N N -62.638 -34.914 228.016 -7.342 1.737 -1.261 H18 LLD 48 LLD H19 H19 H 0 1 N N N -59.518 -32.377 226.612 -8.767 -1.425 1.226 H19 LLD 49 LLD H20 H20 H 0 1 N N N -67.631 -34.459 222.896 4.270 -1.078 1.050 H20 LLD 50 LLD H21 H21 H 0 1 N N N -66.096 -33.601 223.263 2.848 -0.109 1.505 H21 LLD 51 LLD H22 H22 H 0 1 N N N -65.896 -31.253 222.935 2.855 2.305 1.247 H22 LLD 52 LLD H23 H23 H 0 1 N N N -69.376 -28.988 221.999 6.605 4.216 0.557 H23 LLD 53 LLD H24 H24 H 0 1 N N N -69.483 -33.267 221.808 6.265 -0.018 0.166 H24 LLD 54 LLD H25 H25 H 0 1 N N N -63.733 -36.312 226.650 -3.353 0.500 0.567 H25 LLD 55 # # 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 LLD O01 S02 DOUB N N 1 LLD O30 S02 DOUB N N 2 LLD C07 C06 SING N N 3 LLD C07 C08 SING N N 4 LLD S02 N03 SING N N 5 LLD S02 C23 SING N N 6 LLD C06 C05 SING N N 7 LLD C05 C04 SING N N 8 LLD C08 N03 SING N N 9 LLD C08 C09 SING N N 10 LLD N03 C04 SING N N 11 LLD C28 C29 DOUB Y N 12 LLD C28 C27 SING Y N 13 LLD C29 C24 SING Y N 14 LLD C27 C26 DOUB Y N 15 LLD C24 C23 SING N N 16 LLD C24 C25 DOUB Y N 17 LLD C09 O22 DOUB N N 18 LLD C09 O10 SING N N 19 LLD C26 C25 SING Y N 20 LLD O10 C11 SING N N 21 LLD C11 C12 SING N N 22 LLD C20 N19 DOUB Y N 23 LLD C20 C15 SING Y N 24 LLD O21 C14 DOUB N N 25 LLD N19 C18 SING Y N 26 LLD C14 C15 SING N N 27 LLD C14 N13 SING N N 28 LLD C12 N13 SING N N 29 LLD C15 C16 DOUB Y N 30 LLD C18 C17 DOUB Y N 31 LLD C16 C17 SING Y N 32 LLD C17 H1 SING N N 33 LLD C20 H2 SING N N 34 LLD C26 H3 SING N N 35 LLD C28 H4 SING N N 36 LLD C04 H5 SING N N 37 LLD C04 H6 SING N N 38 LLD C05 H7 SING N N 39 LLD C05 H8 SING N N 40 LLD C06 H9 SING N N 41 LLD C06 H10 SING N N 42 LLD C07 H11 SING N N 43 LLD C07 H12 SING N N 44 LLD C08 H13 SING N N 45 LLD C11 H14 SING N N 46 LLD C11 H15 SING N N 47 LLD C12 H16 SING N N 48 LLD C12 H17 SING N N 49 LLD C16 H18 SING N N 50 LLD C18 H19 SING N N 51 LLD C23 H20 SING N N 52 LLD C23 H21 SING N N 53 LLD C25 H22 SING N N 54 LLD C27 H23 SING N N 55 LLD C29 H24 SING N N 56 LLD N13 H25 SING N N 57 # # 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 LLD InChI InChI 1.03 "InChI=1S/C21H25N3O5S/c25-20(18-9-6-11-22-15-18)23-12-14-29-21(26)19-10-4-5-13-24(19)30(27,28)16-17-7-2-1-3-8-17/h1-3,6-9,11,15,19H,4-5,10,12-14,16H2,(H,23,25)/t19-/m0/s1" LLD InChIKey InChI 1.03 YBYJEZJXJIOQAP-IBGZPJMESA-N LLD SMILES_CANONICAL CACTVS 3.385 "O=C(NCCOC(=O)[C@@H]1CCCCN1[S](=O)(=O)Cc2ccccc2)c3cccnc3" LLD SMILES CACTVS 3.385 "O=C(NCCOC(=O)[CH]1CCCCN1[S](=O)(=O)Cc2ccccc2)c3cccnc3" LLD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CS(=O)(=O)N2CCCC[C@H]2C(=O)OCCNC(=O)c3cccnc3" LLD SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CS(=O)(=O)N2CCCCC2C(=O)OCCNC(=O)c3cccnc3" # _pdbx_chem_comp_identifier.comp_id LLD _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "2-(pyridin-3-ylcarbonylamino)ethyl (2~{S})-1-(phenylmethyl)sulfonylpiperidine-2-carboxylate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LLD "Create component" 2019-03-01 RCSB LLD "Initial release" 2020-02-12 RCSB ##