data_IN8 # _chem_comp.id IN8 _chem_comp.name "[2-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YLCARBAMOYL)-1-PHENYL-ETHYL]-CARBAMIC ACID BENZYL ESTER" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H18 N4 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms PNU-141803 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2020-06-17 _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 414.501 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IN8 _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 2USN _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 IN8 C1 C1 C 0 1 Y N N 29.535 45.686 47.814 -0.607 -0.264 3.643 C1 IN8 1 IN8 C2 C2 C 0 1 Y N N 30.993 47.577 48.155 1.066 0.059 5.689 C2 IN8 2 IN8 C3 C3 C 0 1 N N N 27.225 44.931 48.490 -1.486 -0.038 1.451 C3 IN8 3 IN8 C7 C7 C 0 1 Y N N 26.717 44.123 44.668 -3.974 1.079 -2.494 C7 IN8 4 IN8 C8 C8 C 0 1 Y N N 26.571 45.042 43.671 -4.948 0.802 -3.435 C8 IN8 5 IN8 C9 C9 C 0 1 Y N N 25.912 46.205 43.920 -5.205 -0.505 -3.801 C9 IN8 6 IN8 C10 C10 C 0 1 Y N N 25.290 46.392 45.115 -4.486 -1.537 -3.226 C10 IN8 7 IN8 C11 C11 C 0 1 Y N N 25.396 45.453 46.091 -3.509 -1.259 -2.288 C11 IN8 8 IN8 C12 C12 C 0 1 N N N 25.045 41.156 47.464 -0.101 0.656 -2.103 C12 IN8 9 IN8 C13 C13 C 0 1 N N N 23.887 39.203 47.856 1.947 1.065 -3.331 C13 IN8 10 IN8 C14 C14 C 0 1 Y N N 22.315 39.076 51.793 5.521 -1.039 -4.356 C14 IN8 11 IN8 C15 C15 C 0 1 Y N N 21.977 40.094 50.949 4.421 -1.095 -5.192 C15 IN8 12 IN8 C16 C16 C 0 1 Y N N 22.481 40.139 49.667 3.265 -0.414 -4.861 C16 IN8 13 IN8 C19 C19 C 0 1 Y N N 23.156 38.090 51.337 5.464 -0.300 -3.189 C19 IN8 14 IN8 S1 S1 S 0 1 Y N N 29.387 47.205 48.700 -0.474 -0.787 5.351 S1 IN8 15 IN8 N1 N1 N 0 1 Y N N 30.627 45.522 47.174 0.493 0.461 3.539 N1 IN8 16 IN8 N2 N2 N 0 1 Y N N 31.484 46.590 47.396 1.284 0.620 4.509 N2 IN8 17 IN8 N3 N3 N 0 1 N N N 28.430 44.764 47.839 -1.589 -0.543 2.696 N3 IN8 18 IN8 S2 S2 S 0 1 N N N 31.950 49.024 48.573 2.017 0.131 7.171 S2 IN8 19 IN8 O1 O1 O 0 1 N N N 26.967 46.087 49.215 -0.539 0.659 1.155 O1 IN8 20 IN8 C4 C4 C 0 1 N N N 26.188 43.809 48.362 -2.548 -0.339 0.425 C4 IN8 21 IN8 C5 C5 C 0 1 N N R 26.233 43.247 46.926 -2.194 0.349 -0.893 C5 IN8 22 IN8 C6 C6 C 0 1 Y N N 26.145 44.315 45.896 -3.256 0.048 -1.919 C6 IN8 23 IN8 O2 O2 O 0 1 N N N 23.809 40.497 47.353 1.087 0.202 -2.542 O2 IN8 24 IN8 O3 O3 O 0 1 N N N 26.015 40.713 48.108 -0.454 1.788 -2.368 O3 IN8 25 IN8 N4 N4 N 0 1 N N N 25.096 42.348 46.830 -0.900 -0.144 -1.370 N4 IN8 26 IN8 C17 C17 C 0 1 Y N N 23.344 39.188 49.246 3.208 0.322 -3.693 C17 IN8 27 IN8 C18 C18 C 0 1 Y N N 23.669 38.157 50.062 4.309 0.383 -2.859 C18 IN8 28 IN8 H7 H7 H 0 1 N N N 27.306 43.210 44.478 -3.774 2.101 -2.209 H7 IN8 29 IN8 H8 H8 H 0 1 N N N 26.984 44.845 42.667 -5.510 1.608 -3.884 H8 IN8 30 IN8 H9 H9 H 0 1 N N N 25.882 46.996 43.152 -5.966 -0.721 -4.535 H9 IN8 31 IN8 H10 H10 H 0 1 N N N 24.699 47.306 45.292 -4.686 -2.559 -3.511 H10 IN8 32 IN8 H11 H11 H 0 1 N N N 24.870 45.615 47.047 -2.947 -2.065 -1.839 H11 IN8 33 IN8 H131 1H13 H 0 0 N N N 23.382 38.459 47.195 1.427 1.362 -4.242 H131 IN8 34 IN8 H132 2H13 H 0 0 N N N 24.920 38.787 47.799 2.202 1.952 -2.752 H132 IN8 35 IN8 H14 H14 H 0 1 N N N 21.917 39.050 52.821 6.424 -1.571 -4.615 H14 IN8 36 IN8 H15 H15 H 0 1 N N N 21.293 40.883 51.304 4.466 -1.672 -6.104 H15 IN8 37 IN8 H16 H16 H 0 1 N N N 22.190 40.944 48.971 2.406 -0.459 -5.514 H16 IN8 38 IN8 H19 H19 H 0 1 N N N 23.419 37.244 51.994 6.323 -0.256 -2.536 H19 IN8 39 IN8 HN3 HN3 H 0 1 N N N 28.510 43.882 47.332 -2.346 -1.101 2.932 HN3 IN8 40 IN8 HS2 HS2 H 0 1 N N N 32.828 49.227 48.274 3.032 0.912 6.759 HS2 IN8 41 IN8 H41 1H4 H 0 1 N N N 26.323 43.015 49.133 -2.606 -1.416 0.268 H41 IN8 42 IN8 H42 2H4 H 0 1 N N N 25.165 44.140 48.656 -3.511 0.028 0.780 H42 IN8 43 IN8 H5 H5 H 0 1 N N N 27.202 42.730 46.734 -2.136 1.426 -0.736 H5 IN8 44 IN8 HN4 HN4 H 0 1 N N N 24.269 42.570 46.274 -0.618 -1.048 -1.159 HN4 IN8 45 IN8 H18 H18 H 0 1 N N N 24.350 37.373 49.689 4.265 0.960 -1.947 H18 IN8 46 # # 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 IN8 C1 S1 SING Y N 1 IN8 C1 N1 DOUB Y N 2 IN8 C1 N3 SING N N 3 IN8 C2 S1 SING Y N 4 IN8 C2 N2 DOUB Y N 5 IN8 C2 S2 SING N N 6 IN8 C3 N3 SING N N 7 IN8 C3 O1 DOUB N N 8 IN8 C3 C4 SING N N 9 IN8 C7 C8 DOUB Y N 10 IN8 C7 C6 SING Y N 11 IN8 C7 H7 SING N N 12 IN8 C8 C9 SING Y N 13 IN8 C8 H8 SING N N 14 IN8 C9 C10 DOUB Y N 15 IN8 C9 H9 SING N N 16 IN8 C10 C11 SING Y N 17 IN8 C10 H10 SING N N 18 IN8 C11 C6 DOUB Y N 19 IN8 C11 H11 SING N N 20 IN8 C12 O2 SING N N 21 IN8 C12 O3 DOUB N N 22 IN8 C12 N4 SING N N 23 IN8 C13 O2 SING N N 24 IN8 C13 C17 SING N N 25 IN8 C13 H131 SING N N 26 IN8 C13 H132 SING N N 27 IN8 C14 C15 DOUB Y N 28 IN8 C14 C19 SING Y N 29 IN8 C14 H14 SING N N 30 IN8 C15 C16 SING Y N 31 IN8 C15 H15 SING N N 32 IN8 C16 C17 DOUB Y N 33 IN8 C16 H16 SING N N 34 IN8 C19 C18 DOUB Y N 35 IN8 C19 H19 SING N N 36 IN8 N1 N2 SING Y N 37 IN8 N3 HN3 SING N N 38 IN8 S2 HS2 SING N N 39 IN8 C4 C5 SING N N 40 IN8 C4 H41 SING N N 41 IN8 C4 H42 SING N N 42 IN8 C5 C6 SING N N 43 IN8 C5 N4 SING N N 44 IN8 C5 H5 SING N N 45 IN8 N4 HN4 SING N N 46 IN8 C17 C18 SING Y N 47 IN8 C18 H18 SING N N 48 # # 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 IN8 SMILES ACDLabs 10.04 "O=C(Nc1nnc(S)s1)CC(c2ccccc2)NC(=O)OCc3ccccc3" IN8 SMILES_CANONICAL CACTVS 3.341 "Sc1sc(NC(=O)C[C@@H](NC(=O)OCc2ccccc2)c3ccccc3)nn1" IN8 SMILES CACTVS 3.341 "Sc1sc(NC(=O)C[CH](NC(=O)OCc2ccccc2)c3ccccc3)nn1" IN8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)COC(=O)N[C@H](CC(=O)Nc2nnc(s2)S)c3ccccc3" IN8 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)COC(=O)NC(CC(=O)Nc2nnc(s2)S)c3ccccc3" IN8 InChI InChI 1.03 "InChI=1S/C19H18N4O3S2/c24-16(21-17-22-23-19(27)28-17)11-15(14-9-5-2-6-10-14)20-18(25)26-12-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,20,25)(H,23,27)(H,21,22,24)/t15-/m1/s1" IN8 InChIKey InChI 1.03 AWAKNMKLVLWIIQ-OAHLLOKOSA-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 IN8 "SYSTEMATIC NAME" ACDLabs 10.04 "benzyl {(1R)-3-oxo-1-phenyl-3-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)amino]propyl}carbamate" IN8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "phenylmethyl N-[(1R)-3-oxo-1-phenyl-3-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)amino]propyl]carbamate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IN8 "Create component" 1999-07-08 RCSB IN8 "Modify descriptor" 2011-06-04 RCSB IN8 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id IN8 _pdbx_chem_comp_synonyms.name PNU-141803 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##