data_987 # _chem_comp.id 987 _chem_comp.name ;N-[(3S)-1-{(2S)-1-[(3S)-3-aminopiperidin-1-yl]-1-oxopropan-2-yl}-2-oxopyrrolidin-3-yl]-6-chloronaphthalene-2-sulfonamid e ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H27 Cl N4 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms GTC000422 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-13 _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 478.992 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 987 _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 4Y7A _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 987 C01 C1 C 0 1 N N N 6.858 2.823 21.360 -1.876 -0.381 2.002 C01 987 1 987 C05 C2 C 0 1 N N S 7.066 4.242 20.846 -2.527 -1.360 1.023 C05 987 2 987 N07 N1 N 0 1 N N N 6.291 5.232 21.604 -1.516 -2.293 0.521 N07 987 3 987 C08 C3 C 0 1 N N N 4.915 5.003 22.094 -1.578 -3.750 0.688 C08 987 4 987 C11 C4 C 0 1 N N N 4.407 6.414 22.363 -0.582 -4.326 -0.343 C11 987 5 987 C14 C5 C 0 1 N N S 5.695 7.120 22.825 0.401 -3.146 -0.525 C14 987 6 987 N16 N2 N 0 1 N N N 5.706 8.590 22.770 1.550 -3.293 0.371 N16 987 7 987 S18 S1 S 0 1 N N N 6.016 9.499 24.078 3.052 -2.797 -0.120 S18 987 8 987 O19 O1 O 0 1 N N N 5.235 8.979 25.157 3.931 -3.039 0.970 O19 987 9 987 O20 O2 O 0 1 N N N 5.835 10.857 23.670 3.251 -3.346 -1.416 O20 987 10 987 C21 C6 C 0 1 Y N N 7.715 9.268 24.491 2.983 -1.049 -0.325 C21 987 11 987 C22 C7 C 0 1 Y N N 8.692 9.773 23.632 2.621 -0.516 -1.561 C22 987 12 987 C24 C8 C 0 1 Y N N 10.014 9.599 23.926 2.557 0.830 -1.753 C24 987 13 987 C26 C9 C 0 1 Y N N 10.422 8.902 25.091 2.861 1.699 -0.691 C26 987 14 987 C27 C10 C 0 1 Y N N 11.789 8.707 25.414 2.806 3.093 -0.851 C27 987 15 987 C29 C11 C 0 1 Y N N 12.113 8.039 26.559 3.106 3.905 0.201 C29 987 16 987 CL1 CL1 CL 0 0 N N N 13.803 7.780 26.923 3.037 5.627 0.000 CL1 987 17 987 C31 C12 C 0 1 Y N N 11.149 7.531 27.425 3.468 3.371 1.438 C31 987 18 987 C33 C13 C 0 1 Y N N 9.828 7.701 27.133 3.533 2.025 1.629 C33 987 19 987 C35 C14 C 0 1 Y N N 9.423 8.391 25.963 3.229 1.157 0.566 C35 987 20 987 C36 C15 C 0 1 Y N N 8.058 8.594 25.634 3.279 -0.238 0.727 C36 987 21 987 C38 C16 C 0 1 N N N 6.780 6.435 21.994 -0.415 -1.926 -0.157 C38 987 22 987 O39 O3 O 0 1 N N N 7.883 6.877 21.729 -0.117 -0.783 -0.431 O39 987 23 987 C40 C17 C 0 1 N N N 6.724 4.338 19.355 -3.122 -0.595 -0.131 C40 987 24 987 O41 O4 O 0 1 N N N 5.628 4.733 19.004 -2.502 -0.481 -1.167 O41 987 25 987 N42 N3 N 0 1 N N N 7.655 3.945 18.459 -4.344 -0.038 -0.012 N42 987 26 987 C43 C18 C 0 1 N N N 9.002 3.447 18.766 -5.060 -0.071 1.271 C43 987 27 987 C46 C19 C 0 1 N N N 9.193 2.044 18.233 -5.465 1.357 1.646 C46 987 28 987 C49 C20 C 0 1 N N N 8.937 1.990 16.723 -6.264 1.976 0.496 C49 987 29 987 C52 C21 C 0 1 N N S 7.599 2.623 16.362 -5.390 2.036 -0.759 C52 987 30 987 N54 N4 N 0 1 N N N 7.476 2.795 14.906 -6.147 2.658 -1.854 N54 987 31 987 C57 C22 C 0 1 N N N 7.403 3.991 17.020 -4.982 0.620 -1.160 C57 987 32 987 H1 H1 H 0 1 N N N 7.109 2.780 22.430 -2.643 0.256 2.444 H1 987 33 987 H2 H2 H 0 1 N N N 5.807 2.532 21.218 -1.369 -0.938 2.790 H2 987 34 987 H3 H3 H 0 1 N N N 7.508 2.132 20.802 -1.153 0.237 1.471 H3 987 35 987 H4 H4 H 0 1 N N N 8.134 4.482 20.956 -3.313 -1.916 1.535 H4 987 36 987 H5 H5 H 0 1 N N N 4.302 4.501 21.331 -1.278 -4.027 1.699 H5 987 37 987 H6 H6 H 0 1 N N N 4.918 4.402 23.015 -2.586 -4.111 0.481 H6 987 38 987 H7 H7 H 0 1 N N N 4.001 6.876 21.451 -0.070 -5.202 0.057 H7 987 39 987 H8 H8 H 0 1 N N N 3.640 6.422 23.151 -1.084 -4.563 -1.280 H8 987 40 987 H9 H9 H 0 1 N N N 5.860 6.825 23.872 0.732 -3.082 -1.561 H9 987 41 987 H10 H10 H 0 1 N N N 6.393 8.839 22.087 1.432 -3.681 1.253 H10 987 42 987 H11 H11 H 0 1 N N N 8.403 10.301 22.735 2.387 -1.182 -2.379 H11 987 43 987 H12 H12 H 0 1 N N N 10.763 10.000 23.259 2.275 1.228 -2.717 H12 987 44 987 H13 H13 H 0 1 N N N 12.564 9.082 24.762 2.526 3.520 -1.803 H13 987 45 987 H14 H14 H 0 1 N N N 11.445 7.006 28.321 3.702 4.036 2.257 H14 987 46 987 H15 H15 H 0 1 N N N 9.080 7.304 27.803 3.816 1.626 2.592 H15 987 47 987 H16 H16 H 0 1 N N N 7.286 8.216 26.287 3.554 -0.665 1.681 H16 987 48 987 H17 H17 H 0 1 N N N 9.144 3.440 19.857 -5.952 -0.691 1.175 H17 987 49 987 H18 H18 H 0 1 N N N 9.746 4.112 18.304 -4.410 -0.484 2.042 H18 987 50 987 H19 H19 H 0 1 N N N 8.490 1.367 18.741 -6.080 1.337 2.546 H19 987 51 987 H20 H20 H 0 1 N N N 10.225 1.720 18.435 -4.571 1.953 1.830 H20 987 52 987 H21 H21 H 0 1 N N N 8.935 0.939 16.398 -7.145 1.366 0.297 H21 987 53 987 H22 H22 H 0 1 N N N 9.741 2.533 16.204 -6.574 2.984 0.771 H22 987 54 987 H23 H23 H 0 1 N N N 6.797 1.956 16.712 -4.497 2.625 -0.553 H23 987 55 987 H24 H24 H 0 1 N N N 6.592 3.211 14.693 -6.429 3.596 -1.611 H24 987 56 987 H25 H25 H 0 1 N N N 8.211 3.388 14.577 -5.615 2.651 -2.711 H25 987 57 987 H27 H27 H 0 1 N N N 8.097 4.710 16.560 -4.280 0.664 -1.993 H27 987 58 987 H28 H28 H 0 1 N N N 6.368 4.322 16.851 -5.866 0.054 -1.454 H28 987 59 # # 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 987 N54 C52 SING N N 1 987 C52 C49 SING N N 2 987 C52 C57 SING N N 3 987 C49 C46 SING N N 4 987 C57 N42 SING N N 5 987 C46 C43 SING N N 6 987 N42 C43 SING N N 7 987 N42 C40 SING N N 8 987 O41 C40 DOUB N N 9 987 C40 C05 SING N N 10 987 C05 C01 SING N N 11 987 C05 N07 SING N N 12 987 N07 C38 SING N N 13 987 N07 C08 SING N N 14 987 O39 C38 DOUB N N 15 987 C38 C14 SING N N 16 987 C08 C11 SING N N 17 987 C11 C14 SING N N 18 987 N16 C14 SING N N 19 987 N16 S18 SING N N 20 987 C22 C24 DOUB Y N 21 987 C22 C21 SING Y N 22 987 O20 S18 DOUB N N 23 987 C24 C26 SING Y N 24 987 S18 C21 SING N N 25 987 S18 O19 DOUB N N 26 987 C21 C36 DOUB Y N 27 987 C26 C27 DOUB Y N 28 987 C26 C35 SING Y N 29 987 C27 C29 SING Y N 30 987 C36 C35 SING Y N 31 987 C35 C33 DOUB Y N 32 987 C29 CL1 SING N N 33 987 C29 C31 DOUB Y N 34 987 C33 C31 SING Y N 35 987 C01 H1 SING N N 36 987 C01 H2 SING N N 37 987 C01 H3 SING N N 38 987 C05 H4 SING N N 39 987 C08 H5 SING N N 40 987 C08 H6 SING N N 41 987 C11 H7 SING N N 42 987 C11 H8 SING N N 43 987 C14 H9 SING N N 44 987 N16 H10 SING N N 45 987 C22 H11 SING N N 46 987 C24 H12 SING N N 47 987 C27 H13 SING N N 48 987 C31 H14 SING N N 49 987 C33 H15 SING N N 50 987 C36 H16 SING N N 51 987 C43 H17 SING N N 52 987 C43 H18 SING N N 53 987 C46 H19 SING N N 54 987 C46 H20 SING N N 55 987 C49 H21 SING N N 56 987 C49 H22 SING N N 57 987 C52 H23 SING N N 58 987 N54 H24 SING N N 59 987 N54 H25 SING N N 60 987 C57 H27 SING N N 61 987 C57 H28 SING N N 62 # # 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 987 SMILES ACDLabs 12.01 "Clc2ccc1cc(ccc1c2)S(=O)(=O)NC4C(=O)N(C(C(=O)N3CCCC(N)C3)C)CC4" 987 InChI InChI 1.03 "InChI=1S/C22H27ClN4O4S/c1-14(21(28)26-9-2-3-18(24)13-26)27-10-8-20(22(27)29)25-32(30,31)19-7-5-15-11-17(23)6-4-16(15)12-19/h4-7,11-12,14,18,20,25H,2-3,8-10,13,24H2,1H3/t14-,18-,20-/m0/s1" 987 InChIKey InChI 1.03 SWAVCKCAPZVXAE-DCPHZVHLSA-N 987 SMILES_CANONICAL CACTVS 3.385 "C[C@H](N1CC[C@H](N[S](=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)C(=O)N4CCC[C@H](N)C4" 987 SMILES CACTVS 3.385 "C[CH](N1CC[CH](N[S](=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)C(=O)N4CCC[CH](N)C4" 987 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H](C(=O)N1CCC[C@@H](C1)N)N2CC[C@@H](C2=O)NS(=O)(=O)c3ccc4cc(ccc4c3)Cl" 987 SMILES "OpenEye OEToolkits" 1.9.2 "CC(C(=O)N1CCCC(C1)N)N2CCC(C2=O)NS(=O)(=O)c3ccc4cc(ccc4c3)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 987 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(3S)-1-{(2S)-1-[(3S)-3-aminopiperidin-1-yl]-1-oxopropan-2-yl}-2-oxopyrrolidin-3-yl]-6-chloronaphthalene-2-sulfonamide" 987 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[(3S)-1-[(2S)-1-[(3S)-3-azanylpiperidin-1-yl]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyrrolidin-3-yl]-6-chloranyl-naphthalene-2-sulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 987 "Create component" 2015-02-13 EBI 987 "Initial release" 2015-09-30 RCSB 987 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 987 _pdbx_chem_comp_synonyms.name GTC000422 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##