data_GSJ # _chem_comp.id GSJ _chem_comp.name "1-PYRROLIDINEACETAMIDE, 3-[[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]AMINO]-ALPHA-METHYL-N-(1-METHYLETHYL)-N-[2-[(METHYLSULFONYL)AMINO]ETHYL]-2-OXO-, (ALPHAS,3S)-" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H31 Cl N4 O6 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-08-31 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 559.098 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GSJ _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 2J4I _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 GSJ C23 C23 C 0 1 N N N 5.246 3.747 13.136 5.072 -6.599 -7.247 C23 GSJ 1 GSJ S2 S2 S 0 1 N N N 5.625 4.951 14.389 5.547 -5.611 -5.847 S2 GSJ 2 GSJ O5 O5 O 0 1 N N N 5.854 6.225 13.807 6.503 -6.373 -5.067 O5 GSJ 3 GSJ O6 O6 O 0 1 N N N 4.713 4.876 15.477 5.880 -4.289 -6.343 O6 GSJ 4 GSJ N4 N4 N 0 1 N N N 7.184 4.504 15.014 4.048 -5.548 -4.997 N4 GSJ 5 GSJ C22 C22 C 0 1 N N N 7.355 4.639 16.451 3.367 -6.763 -4.638 C22 GSJ 6 GSJ C11 C11 C 0 1 N N N 7.313 3.264 17.098 2.605 -6.629 -3.330 C11 GSJ 7 GSJ N3 N3 N 0 1 N N N 7.689 3.271 18.519 1.578 -5.596 -3.399 N3 GSJ 8 GSJ C19 C19 C 0 1 N N N 9.013 2.656 18.837 0.254 -6.072 -3.791 C19 GSJ 9 GSJ C20 C20 C 0 1 N N N 10.147 3.330 18.057 -0.205 -7.137 -2.805 C20 GSJ 10 GSJ C21 C21 C 0 1 N N N 9.013 1.143 18.528 0.326 -6.614 -5.212 C21 GSJ 11 GSJ C18 C18 C 0 1 N N N 6.793 3.797 19.430 1.904 -4.282 -3.046 C18 GSJ 12 GSJ O4 O4 O 0 1 N N N 5.699 4.290 19.164 3.035 -3.949 -2.674 O4 GSJ 13 GSJ C16 C16 C 0 1 N N S 7.134 3.798 20.930 0.809 -3.226 -3.186 C16 GSJ 14 GSJ C17 C17 C 0 1 N N N 6.940 2.405 21.559 0.870 -2.559 -4.553 C17 GSJ 15 GSJ N2 N2 N 0 1 N N N 6.412 4.781 21.724 1.007 -2.252 -2.135 N2 GSJ 16 GSJ C15 C15 C 0 1 N N N 6.957 5.962 22.100 0.097 -1.964 -1.118 C15 GSJ 17 GSJ O3 O3 O 0 1 N N N 8.070 6.367 21.751 -0.978 -2.503 -0.898 O3 GSJ 18 GSJ C12 C12 C 0 1 N N S 5.942 6.682 23.001 0.670 -0.806 -0.339 C12 GSJ 19 GSJ C13 C13 C 0 1 N N N 4.631 5.941 22.692 2.149 -0.821 -0.712 C13 GSJ 20 GSJ C14 C14 C 0 1 N N N 5.090 4.527 22.314 2.154 -1.375 -2.124 C14 GSJ 21 GSJ N1 N1 N 0 1 N N N 5.860 8.129 22.864 0.485 -1.045 1.097 N1 GSJ 22 GSJ S1 S1 S 0 1 N N N 6.147 9.094 24.261 -0.406 0.058 2.039 S1 GSJ 23 GSJ O2 O2 O 0 1 N N N 5.823 10.395 23.796 0.144 1.389 1.866 O2 GSJ 24 GSJ O1 O1 O 0 1 N N N 5.506 8.556 25.402 -0.585 -0.490 3.370 O1 GSJ 25 GSJ C6 C6 C 0 1 Y N N 7.885 8.916 24.608 -1.987 0.015 1.248 C6 GSJ 26 GSJ C7 C7 C 0 1 Y N N 8.814 9.495 23.740 -2.929 -0.899 1.676 C7 GSJ 27 GSJ C8 C8 C 0 1 Y N N 10.182 9.331 24.033 -4.178 -0.933 1.053 C8 GSJ 28 GSJ C9 C9 C 0 1 Y N N 10.581 8.590 25.160 -4.479 -0.051 0.003 C9 GSJ 29 GSJ C10 C10 C 0 1 Y N N 11.951 8.442 25.428 -5.730 -0.072 -0.635 C10 GSJ 30 GSJ C4 C4 C 0 1 Y N N 9.631 8.011 26.042 -3.501 0.879 -0.422 C4 GSJ 31 GSJ C5 C5 C 0 1 Y N N 8.240 8.189 25.741 -2.250 0.899 0.216 C5 GSJ 32 GSJ C3 C3 C 0 1 Y N N 10.044 7.313 27.184 -3.802 1.761 -1.473 C3 GSJ 33 GSJ C2 C2 C 0 1 Y N N 11.423 7.146 27.456 -5.050 1.727 -2.095 C2 GSJ 34 GSJ C1 C1 C 0 1 Y N N 12.351 7.735 26.555 -6.013 0.812 -1.677 C1 GSJ 35 GSJ CL1 CL1 CL 0 0 N N N 14.063 7.562 26.801 -7.552 0.772 -2.446 CL1 GSJ 36 GSJ H231 1H23 H 0 0 N N N 5.066 2.746 13.593 5.742 -6.367 -8.076 H231 GSJ 37 GSJ H232 2H23 H 0 0 N N N 6.035 3.706 12.350 5.155 -7.651 -6.970 H232 GSJ 38 GSJ H233 3H23 H 0 0 N N N 4.391 4.070 12.498 4.041 -6.352 -7.508 H233 GSJ 39 GSJ H4 H4 H 0 1 N N N 7.933 4.168 14.409 3.435 -4.745 -5.258 H4 GSJ 40 GSJ H221 1H22 H 0 0 N N N 6.612 5.339 16.900 2.697 -7.018 -5.466 H221 GSJ 41 GSJ H222 2H22 H 0 0 N N N 8.282 5.200 16.714 4.128 -7.544 -4.552 H222 GSJ 42 GSJ H111 1H11 H 0 0 N N N 7.941 2.541 16.528 2.100 -7.569 -3.088 H111 GSJ 43 GSJ H112 2H11 H 0 0 N N N 6.312 2.793 16.957 3.275 -6.372 -2.503 H112 GSJ 44 GSJ H19 H19 H 0 1 N N N 9.209 2.791 19.926 -0.435 -5.221 -3.760 H19 GSJ 45 GSJ H201 1H20 H 0 0 N N N 11.135 2.871 18.294 -1.204 -7.503 -3.063 H201 GSJ 46 GSJ H202 2H20 H 0 0 N N N 10.158 4.432 18.225 0.479 -7.992 -2.793 H202 GSJ 47 GSJ H203 3H20 H 0 0 N N N 9.947 3.324 16.960 -0.245 -6.733 -1.788 H203 GSJ 48 GSJ H211 1H21 H 0 0 N N N 10.001 0.684 18.765 0.665 -5.838 -5.906 H211 GSJ 49 GSJ H212 2H21 H 0 0 N N N 8.708 0.939 17.475 -0.657 -6.962 -5.546 H212 GSJ 50 GSJ H213 3H21 H 0 0 N N N 8.180 0.617 19.051 1.028 -7.452 -5.285 H213 GSJ 51 GSJ H16 H16 H 0 1 N N N 8.218 4.045 21.016 -0.177 -3.657 -2.997 H16 GSJ 52 GSJ H171 1H17 H 0 0 N N N 7.187 2.406 22.646 0.723 -3.279 -5.363 H171 GSJ 53 GSJ H172 2H17 H 0 0 N N N 7.520 1.627 21.011 0.102 -1.783 -4.641 H172 GSJ 54 GSJ H173 3H17 H 0 0 N N N 5.911 2.016 21.376 1.843 -2.080 -4.715 H173 GSJ 55 GSJ H141 1H14 H 0 0 N N N 5.080 3.789 23.149 1.996 -0.591 -2.872 H141 GSJ 56 GSJ H142 2H14 H 0 0 N N N 4.384 3.960 21.663 3.068 -1.932 -2.348 H142 GSJ 57 GSJ H12 H12 H 0 1 N N N 6.214 6.459 24.059 0.176 0.120 -0.648 H12 GSJ 58 GSJ H131 1H13 H 0 0 N N N 3.878 5.976 23.514 2.712 -1.492 -0.049 H131 GSJ 59 GSJ H132 2H13 H 0 0 N N N 3.992 6.438 21.925 2.612 0.168 -0.648 H132 GSJ 60 GSJ H1 H1 H 0 1 N N N 5.639 8.559 21.966 0.540 -2.024 1.398 H1 GSJ 61 GSJ H7 H7 H 0 1 N N N 8.486 10.063 22.853 -2.720 -1.592 2.486 H7 GSJ 62 GSJ H5 H5 H 0 1 N N N 7.465 7.757 26.396 -1.489 1.610 -0.103 H5 GSJ 63 GSJ H8 H8 H 0 1 N N N 10.943 9.785 23.376 -4.915 -1.657 1.397 H8 GSJ 64 GSJ H10 H10 H 0 1 N N N 12.702 8.882 24.751 -6.488 -0.785 -0.314 H10 GSJ 65 GSJ H3 H3 H 0 1 N N N 9.293 6.892 27.873 -3.066 2.485 -1.815 H3 GSJ 66 GSJ H2 H2 H 0 1 N N N 11.766 6.578 28.337 -5.257 2.421 -2.905 H2 GSJ 67 # 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 GSJ C23 H231 SING N N 1 GSJ C23 H232 SING N N 2 GSJ C23 H233 SING N N 3 GSJ C23 S2 SING N N 4 GSJ S2 O5 DOUB N N 5 GSJ S2 O6 DOUB N N 6 GSJ S2 N4 SING N N 7 GSJ N4 H4 SING N N 8 GSJ N4 C22 SING N N 9 GSJ C22 H221 SING N N 10 GSJ C22 H222 SING N N 11 GSJ C22 C11 SING N N 12 GSJ C11 H111 SING N N 13 GSJ C11 H112 SING N N 14 GSJ C11 N3 SING N N 15 GSJ N3 C19 SING N N 16 GSJ N3 C18 SING N N 17 GSJ C19 H19 SING N N 18 GSJ C19 C20 SING N N 19 GSJ C19 C21 SING N N 20 GSJ C20 H201 SING N N 21 GSJ C20 H202 SING N N 22 GSJ C20 H203 SING N N 23 GSJ C21 H211 SING N N 24 GSJ C21 H212 SING N N 25 GSJ C21 H213 SING N N 26 GSJ C18 O4 DOUB N N 27 GSJ C18 C16 SING N N 28 GSJ C16 C17 SING N N 29 GSJ C16 N2 SING N N 30 GSJ C16 H16 SING N N 31 GSJ C17 H171 SING N N 32 GSJ C17 H172 SING N N 33 GSJ C17 H173 SING N N 34 GSJ N2 C15 SING N N 35 GSJ N2 C14 SING N N 36 GSJ C15 O3 DOUB N N 37 GSJ C15 C12 SING N N 38 GSJ C12 C13 SING N N 39 GSJ C12 N1 SING N N 40 GSJ C12 H12 SING N N 41 GSJ C13 C14 SING N N 42 GSJ C13 H131 SING N N 43 GSJ C13 H132 SING N N 44 GSJ C14 H141 SING N N 45 GSJ C14 H142 SING N N 46 GSJ N1 S1 SING N N 47 GSJ N1 H1 SING N N 48 GSJ S1 O2 DOUB N N 49 GSJ S1 O1 DOUB N N 50 GSJ S1 C6 SING N N 51 GSJ C6 C7 SING Y N 52 GSJ C6 C5 DOUB Y N 53 GSJ C7 C8 DOUB Y N 54 GSJ C7 H7 SING N N 55 GSJ C8 C9 SING Y N 56 GSJ C8 H8 SING N N 57 GSJ C9 C10 SING Y N 58 GSJ C9 C4 DOUB Y N 59 GSJ C10 C1 DOUB Y N 60 GSJ C10 H10 SING N N 61 GSJ C4 C5 SING Y N 62 GSJ C4 C3 SING Y N 63 GSJ C5 H5 SING N N 64 GSJ C3 C2 DOUB Y N 65 GSJ C3 H3 SING N N 66 GSJ C2 C1 SING Y N 67 GSJ C2 H2 SING N N 68 GSJ C1 CL1 SING N N 69 # 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 GSJ SMILES ACDLabs 10.04 "O=S(=O)(NCCN(C(=O)C(N3C(=O)C(NS(=O)(=O)c2cc1ccc(Cl)cc1cc2)CC3)C)C(C)C)C" GSJ SMILES_CANONICAL CACTVS 3.341 "CC(C)N(CCN[S](C)(=O)=O)C(=O)[C@H](C)N1CC[C@H](N[S](=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O" GSJ SMILES CACTVS 3.341 "CC(C)N(CCN[S](C)(=O)=O)C(=O)[CH](C)N1CC[CH](N[S](=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O" GSJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)N(CCNS(=O)(=O)C)C(=O)[C@H](C)N1CC[C@@H](C1=O)NS(=O)(=O)c2ccc3cc(ccc3c2)Cl" GSJ SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)N(CCNS(=O)(=O)C)C(=O)C(C)N1CCC(C1=O)NS(=O)(=O)c2ccc3cc(ccc3c2)Cl" GSJ InChI InChI 1.03 "InChI=1S/C23H31ClN4O6S2/c1-15(2)27(12-10-25-35(4,31)32)22(29)16(3)28-11-9-21(23(28)30)26-36(33,34)20-8-6-17-13-19(24)7-5-18(17)14-20/h5-8,13-16,21,25-26H,9-12H2,1-4H3/t16-,21-/m0/s1" GSJ InChIKey InChI 1.03 MTIPCPPIOZUMIV-KKSFZXQISA-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 GSJ "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-[(3S)-3-{[(6-chloronaphthalen-2-yl)sulfonyl]amino}-2-oxopyrrolidin-1-yl]-N-(1-methylethyl)-N-{2-[(methylsulfonyl)amino]ethyl}propanamide" GSJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxo-pyrrolidin-1-yl]-N-[2-(methylsulfonylamino)ethyl]-N-propan-2-yl-propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GSJ "Create component" 2006-08-31 EBI GSJ "Modify descriptor" 2011-06-04 RCSB #