data_71X # _chem_comp.id 71X _chem_comp.name "~{N}-[(1~{R},2~{R})-7-chloranyl-2-oxidanyl-1,2,3,4-tetrahydronaphthalen-1-yl]-4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrole-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H23 Cl N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms XDM207PS2T2 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-13 _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 374.861 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 71X _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 5LPL _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 71X N1 N1 N 0 1 Y N N 99.187 -34.549 21.264 -2.051 -1.102 -1.257 N1 71X 1 71X C4 C1 C 0 1 Y N N 101.304 -40.468 19.123 4.760 1.041 -0.660 C4 71X 2 71X C5 C2 C 0 1 Y N N 102.494 -40.049 19.688 4.097 2.249 -0.597 C5 71X 3 71X C6 C3 C 0 1 Y N N 102.462 -39.377 20.885 2.769 2.283 -0.208 C6 71X 4 71X C7 C4 C 0 1 Y N N 101.272 -39.130 21.536 2.119 1.110 0.117 C7 71X 5 71X C8 C5 C 0 1 Y N N 100.068 -39.561 20.979 2.787 -0.107 0.055 C8 71X 6 71X C10 C6 C 0 1 N N N 98.901 -36.898 21.541 -0.305 -0.624 0.516 C10 71X 7 71X C13 C7 C 0 1 N N N 98.727 -35.716 24.763 -2.749 0.812 1.817 C13 71X 8 71X C15 C8 C 0 1 Y N N 99.053 -33.579 23.264 -3.818 -0.101 -0.382 C15 71X 9 71X C17 C9 C 0 1 N N N 98.238 -32.491 25.463 -5.534 1.805 -0.618 C17 71X 10 71X O2 O1 O 0 1 N N N 99.523 -31.361 23.853 -6.030 -0.313 0.300 O2 71X 11 71X C16 C10 C 0 1 N N N 98.988 -32.423 24.169 -5.183 0.401 -0.195 C16 71X 12 71X C19 C11 C 0 1 N N N 99.480 -32.083 21.138 -4.162 -1.265 -2.655 C19 71X 13 71X C18 C12 C 0 1 Y N N 99.227 -33.344 21.903 -3.350 -0.837 -1.460 C18 71X 14 71X C14 C13 C 0 1 N N N 99.989 -35.777 25.599 -3.112 -0.160 2.942 C14 71X 15 71X O1 O2 O 0 1 N N N 98.842 -36.991 20.320 -0.071 -0.096 1.587 O1 71X 16 71X C11 C14 C 0 1 Y N N 99.036 -35.568 22.169 -1.655 -0.551 -0.058 C11 71X 17 71X C9 C15 C 0 1 N N R 98.797 -39.307 21.773 2.020 -1.348 0.431 C9 71X 18 71X C3 C16 C 0 1 Y N N 100.081 -40.229 19.748 4.106 -0.142 -0.337 C3 71X 19 71X C2 C17 C 0 1 N N N 98.799 -40.676 19.093 4.887 -1.426 -0.442 C2 71X 20 71X C1 C18 C 0 1 N N N 97.651 -40.783 20.083 4.194 -2.541 0.338 C1 71X 21 71X C12 C19 C 0 1 Y N N 98.930 -35.004 23.452 -2.727 0.074 0.504 C12 71X 22 71X N N2 N 0 1 N N N 98.819 -37.967 22.345 0.673 -1.275 -0.142 N 71X 23 71X C C20 C 0 1 N N R 97.551 -39.504 20.893 2.725 -2.595 -0.097 C 71X 24 71X O O3 O 0 1 N N N 96.387 -39.533 21.720 2.106 -3.764 0.445 O 71X 25 71X CL CL1 CL 0 0 N N N 103.951 -38.804 21.589 1.924 3.798 -0.128 CL 71X 26 71X H2 H1 H 0 1 N N N 99.258 -34.672 20.274 -1.482 -1.607 -1.859 H2 71X 27 71X H8 H2 H 0 1 N N N 101.322 -40.991 18.178 5.795 1.014 -0.967 H8 71X 28 71X H9 H3 H 0 1 N N N 103.435 -40.247 19.195 4.611 3.164 -0.850 H9 71X 29 71X H10 H4 H 0 1 N N N 101.272 -38.602 22.478 1.084 1.137 0.422 H10 71X 30 71X H12 H5 H 0 1 N N N 97.952 -35.185 25.335 -3.489 1.610 1.774 H12 71X 31 71X H13 H6 H 0 1 N N N 98.392 -36.743 24.557 -1.764 1.239 2.010 H13 71X 32 71X H17 H7 H 0 1 N N N 98.284 -31.514 25.966 -4.678 2.258 -1.118 H17 71X 33 71X H19 H8 H 0 1 N N N 97.188 -32.752 25.265 -6.381 1.777 -1.302 H19 71X 34 71X H18 H9 H 0 1 N N N 98.691 -33.258 26.109 -5.795 2.394 0.261 H18 71X 35 71X H20 H10 H 0 1 N N N 98.521 -31.649 20.818 -4.686 -2.192 -2.424 H20 71X 36 71X H21 H11 H 0 1 N N N 100.011 -31.365 21.780 -4.888 -0.488 -2.898 H21 71X 37 71X H22 H12 H 0 1 N N N 100.094 -32.308 20.254 -3.501 -1.423 -3.506 H22 71X 38 71X H16 H13 H 0 1 N N N 99.780 -36.306 26.541 -4.096 -0.587 2.749 H16 71X 39 71X H14 H14 H 0 1 N N N 100.772 -36.314 25.043 -2.372 -0.959 2.986 H14 71X 40 71X H15 H15 H 0 1 N N N 100.332 -34.755 25.821 -3.128 0.374 3.892 H15 71X 41 71X H11 H16 H 0 1 N N N 98.752 -40.042 22.590 1.945 -1.410 1.516 H11 71X 42 71X H7 H17 H 0 1 N N N 98.527 -39.948 18.314 4.964 -1.714 -1.490 H7 71X 43 71X H6 H18 H 0 1 N N N 98.962 -41.662 18.633 5.887 -1.272 -0.037 H6 71X 44 71X H4 H19 H 0 1 N N N 96.710 -40.943 19.536 4.677 -3.494 0.122 H4 71X 45 71X H5 H20 H 0 1 N N N 97.830 -41.631 20.760 4.253 -2.333 1.407 H5 71X 46 71X H1 H21 H 0 1 N N N 98.773 -37.845 23.336 0.486 -1.696 -0.996 H1 71X 47 71X H3 H22 H 0 1 N N N 97.487 -38.656 20.196 2.665 -2.619 -1.185 H3 71X 48 71X H H23 H 0 1 N N N 96.335 -38.728 22.222 2.516 -4.593 0.163 H 71X 49 # # 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 71X C2 C3 SING N N 1 71X C2 C1 SING N N 2 71X C4 C5 DOUB Y N 3 71X C4 C3 SING Y N 4 71X C5 C6 SING Y N 5 71X C3 C8 DOUB Y N 6 71X C1 C SING N N 7 71X O1 C10 DOUB N N 8 71X C6 C7 DOUB Y N 9 71X C6 CL SING N N 10 71X C O SING N N 11 71X C C9 SING N N 12 71X C8 C7 SING Y N 13 71X C8 C9 SING N N 14 71X C19 C18 SING N N 15 71X N1 C18 SING Y N 16 71X N1 C11 SING Y N 17 71X C10 C11 SING N N 18 71X C10 N SING N N 19 71X C9 N SING N N 20 71X C18 C15 DOUB Y N 21 71X C11 C12 DOUB Y N 22 71X C15 C12 SING Y N 23 71X C15 C16 SING N N 24 71X C12 C13 SING N N 25 71X O2 C16 DOUB N N 26 71X C16 C17 SING N N 27 71X C13 C14 SING N N 28 71X N1 H2 SING N N 29 71X C4 H8 SING N N 30 71X C5 H9 SING N N 31 71X C7 H10 SING N N 32 71X C13 H12 SING N N 33 71X C13 H13 SING N N 34 71X C17 H17 SING N N 35 71X C17 H19 SING N N 36 71X C17 H18 SING N N 37 71X C19 H20 SING N N 38 71X C19 H21 SING N N 39 71X C19 H22 SING N N 40 71X C14 H16 SING N N 41 71X C14 H14 SING N N 42 71X C14 H15 SING N N 43 71X C9 H11 SING N N 44 71X C2 H7 SING N N 45 71X C2 H6 SING N N 46 71X C1 H4 SING N N 47 71X C1 H5 SING N N 48 71X N H1 SING N N 49 71X C H3 SING N N 50 71X O H SING N N 51 # # 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 71X InChI InChI 1.03 "InChI=1S/C20H23ClN2O3/c1-4-14-17(11(3)24)10(2)22-19(14)20(26)23-18-15-9-13(21)7-5-12(15)6-8-16(18)25/h5,7,9,16,18,22,25H,4,6,8H2,1-3H3,(H,23,26)/t16-,18-/m1/s1" 71X InChIKey InChI 1.03 KVJAGYRUNZONPJ-SJLPKXTDSA-N 71X SMILES_CANONICAL CACTVS 3.385 "CCc1c([nH]c(C)c1C(C)=O)C(=O)N[C@H]2[C@H](O)CCc3ccc(Cl)cc23" 71X SMILES CACTVS 3.385 "CCc1c([nH]c(C)c1C(C)=O)C(=O)N[CH]2[CH](O)CCc3ccc(Cl)cc23" 71X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CCc1c(c([nH]c1C(=O)N[C@@H]2c3cc(ccc3CC[C@H]2O)Cl)C)C(=O)C" 71X SMILES "OpenEye OEToolkits" 2.0.5 "CCc1c(c([nH]c1C(=O)NC2c3cc(ccc3CCC2O)Cl)C)C(=O)C" # _pdbx_chem_comp_identifier.comp_id 71X _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.5 _pdbx_chem_comp_identifier.identifier "~{N}-[(1~{R},2~{R})-7-chloranyl-2-oxidanyl-1,2,3,4-tetrahydronaphthalen-1-yl]-4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrole-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 71X "Create component" 2016-08-13 EBI 71X "Initial release" 2017-08-16 RCSB 71X "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 71X _pdbx_chem_comp_synonyms.name XDM207PS2T2 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##