data_1A9 # _chem_comp.id 1A9 _chem_comp.name "3-cyclohexyl-N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-5-[(thiophen-2-ylsulfonyl)amino]phenyl}propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H25 N3 O4 S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-11-15 _chem_comp.pdbx_modified_date 2013-03-29 _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 491.647 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1A9 _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 4HXL _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 1A9 CAP CAP C 0 1 N N N 0.210 -6.426 -1.890 6.497 -2.007 -0.370 CAP 1A9 1 1A9 CAM CAM C 0 1 N N N 1.695 -6.497 -2.035 7.789 -2.677 0.103 CAM 1A9 2 1A9 CAL CAL C 0 1 N N N 2.202 -7.882 -2.309 8.956 -1.699 -0.050 CAL 1A9 3 1A9 CAN CAN C 0 1 N N N 1.209 -9.004 -2.215 8.689 -0.451 0.794 CAN 1A9 4 1A9 CAQ CAQ C 0 1 N N N -0.191 -8.726 -2.677 7.398 0.219 0.321 CAQ 1A9 5 1A9 CBE CBE C 0 1 N N N -0.519 -7.281 -2.885 6.231 -0.759 0.474 CBE 1A9 6 1A9 CAR CAR C 0 1 N N N -2.005 -7.049 -2.844 4.939 -0.089 0.001 CAR 1A9 7 1A9 CAO CAO C 0 1 N N N -2.671 -7.880 -1.808 3.754 -1.019 0.270 CAO 1A9 8 1A9 CAX CAX C 0 1 N N N -4.109 -7.518 -1.628 2.482 -0.360 -0.196 CAX 1A9 9 1A9 OAA OAA O 0 1 N N N -4.669 -6.681 -2.327 2.519 0.746 -0.694 OAA 1A9 10 1A9 NAS NAS N 0 1 N N N -4.795 -8.206 -0.590 1.303 -0.998 -0.060 NAS 1A9 11 1A9 CAY CAY C 0 1 Y N N -6.164 -8.061 -0.210 0.111 -0.344 -0.390 CAY 1A9 12 1A9 CAI CAI C 0 1 Y N N -6.576 -8.898 0.806 -0.952 -1.064 -0.918 CAI 1A9 13 1A9 CAJ CAJ C 0 1 Y N N -7.051 -7.153 -0.775 -0.010 1.022 -0.183 CAJ 1A9 14 1A9 CBA CBA C 0 1 Y N N -8.358 -7.124 -0.310 -1.198 1.673 -0.511 CBA 1A9 15 1A9 CBB CBB C 0 1 N N N -9.323 -6.163 -0.892 -1.330 3.131 -0.293 CBB 1A9 16 1A9 CAH CAH C 0 1 N N N -9.030 -5.164 -1.893 -2.463 3.779 -0.594 CAH 1A9 17 1A9 SAW SAW S 0 1 N N N -10.459 -4.307 -2.219 -2.164 5.472 -0.163 SAW 1A9 18 1A9 CBD CBD C 0 1 N N N -11.425 -5.131 -1.139 -0.508 5.182 0.402 CBD 1A9 19 1A9 OAB OAB O 0 1 N N N -12.620 -4.962 -0.896 0.275 6.001 0.849 OAB 1A9 20 1A9 NAU NAU N 0 1 N N N -10.671 -6.061 -0.548 -0.302 3.865 0.231 NAU 1A9 21 1A9 CAK CAK C 0 1 Y N N -8.772 -7.958 0.717 -2.263 0.948 -1.047 CAK 1A9 22 1A9 CAZ CAZ C 0 1 Y N N -7.875 -8.855 1.274 -2.137 -0.419 -1.247 CAZ 1A9 23 1A9 NAT NAT N 0 1 N N N -8.237 -9.719 2.350 -3.204 -1.147 -1.779 NAT 1A9 24 1A9 SBF SBF S 0 1 N N N -7.490 -9.493 3.803 -3.636 -2.596 -1.104 SBF 1A9 25 1A9 OAC OAC O 0 1 N N N -8.143 -10.226 4.872 -4.759 -3.062 -1.839 OAC 1A9 26 1A9 OAD OAD O 0 1 N N N -6.099 -9.956 3.651 -2.436 -3.344 -0.959 OAD 1A9 27 1A9 CBC CBC C 0 1 Y N N -7.429 -7.796 4.297 -4.213 -2.261 0.527 CBC 1A9 28 1A9 SAV SAV S 0 1 Y N N -6.595 -6.660 3.474 -3.208 -2.223 1.970 SAV 1A9 29 1A9 CAF CAF C 0 1 Y N N -6.895 -5.364 4.421 -4.604 -1.839 2.968 CAF 1A9 30 1A9 CAE CAE C 0 1 Y N N -7.719 -5.747 5.515 -5.694 -1.764 2.203 CAE 1A9 31 1A9 CAG CAG C 0 1 Y N N -8.045 -7.206 5.467 -5.477 -1.992 0.855 CAG 1A9 32 1A9 H1 H1 H 0 1 N N N -0.106 -5.381 -2.028 6.597 -1.722 -1.417 H1 1A9 33 1A9 H2 H2 H 0 1 N N N -0.059 -6.760 -0.877 5.666 -2.703 -0.261 H2 1A9 34 1A9 H3 H3 H 0 1 N N N 2.154 -6.136 -1.103 7.688 -2.961 1.151 H3 1A9 35 1A9 H4 H4 H 0 1 N N N 1.995 -5.845 -2.868 7.978 -3.566 -0.498 H4 1A9 36 1A9 H5 H5 H 0 1 N N N 3.006 -8.090 -1.587 9.876 -2.176 0.287 H5 1A9 37 1A9 H6 H6 H 0 1 N N N 2.614 -7.888 -3.329 9.056 -1.415 -1.097 H6 1A9 38 1A9 H7 H7 H 0 1 N N N 1.154 -9.309 -1.159 8.589 -0.735 1.841 H7 1A9 39 1A9 H8 H8 H 0 1 N N N -0.884 -9.127 -1.923 7.208 1.108 0.922 H8 1A9 40 1A9 H9 H9 H 0 1 N N N -0.166 -6.999 -3.888 6.130 -1.043 1.522 H9 1A9 41 1A9 H10 H10 H 0 1 N N N -2.193 -5.988 -2.622 4.796 0.847 0.541 H10 1A9 42 1A9 H11 H11 H 0 1 N N N -2.430 -7.299 -3.827 5.006 0.115 -1.067 H11 1A9 43 1A9 H12 H12 H 0 1 N N N -2.607 -8.937 -2.107 3.898 -1.955 -0.271 H12 1A9 44 1A9 H13 H13 H 0 1 N N N -2.148 -7.738 -0.851 3.688 -1.224 1.338 H13 1A9 45 1A9 H14 H14 H 0 1 N N N -4.258 -8.867 -0.066 1.281 -1.911 0.267 H14 1A9 46 1A9 H15 H15 H 0 1 N N N -5.875 -9.595 1.241 -0.857 -2.128 -1.075 H15 1A9 47 1A9 H16 H16 H 0 1 N N N -6.730 -6.484 -1.560 0.816 1.581 0.233 H16 1A9 48 1A9 H17 H17 H 0 1 N N N -8.069 -4.992 -2.354 -3.366 3.359 -1.012 H17 1A9 49 1A9 H18 H18 H 0 1 N N N -9.788 -7.909 1.081 -3.184 1.449 -1.302 H18 1A9 50 1A9 H19 H19 H 0 1 N N N -9.220 -9.612 2.500 -3.692 -0.803 -2.543 H19 1A9 51 1A9 H20 H20 H 0 1 N N N -6.523 -4.366 4.243 -4.582 -1.687 4.037 H20 1A9 52 1A9 H21 H21 H 0 1 N N N -8.065 -5.071 6.283 -6.671 -1.538 2.605 H21 1A9 53 1A9 H22 H22 H 0 1 N N N -8.646 -7.736 6.191 -6.272 -1.957 0.125 H22 1A9 54 1A9 H23 H23 H 0 1 N N N 1.596 -9.839 -2.818 9.521 0.246 0.685 H23 1A9 55 1A9 H24 H24 H 0 1 N N N -0.345 -9.250 -3.632 7.498 0.503 -0.726 H24 1A9 56 1A9 H25 H25 H 0 1 N N N -11.068 -6.677 0.133 0.542 3.451 0.473 H25 1A9 57 # 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 1A9 CBE CAR SING N N 1 1A9 CBE CAQ SING N N 2 1A9 CBE CAP SING N N 3 1A9 CAR CAO SING N N 4 1A9 CAQ CAN SING N N 5 1A9 OAA CAX DOUB N N 6 1A9 CAL CAN SING N N 7 1A9 CAL CAM SING N N 8 1A9 SAW CAH SING N N 9 1A9 SAW CBD SING N N 10 1A9 CAM CAP SING N N 11 1A9 CAH CBB DOUB N N 12 1A9 CAO CAX SING N N 13 1A9 CAX NAS SING N N 14 1A9 CBD OAB DOUB N N 15 1A9 CBD NAU SING N N 16 1A9 CBB NAU SING N N 17 1A9 CBB CBA SING N N 18 1A9 CAJ CBA DOUB Y N 19 1A9 CAJ CAY SING Y N 20 1A9 NAS CAY SING N N 21 1A9 CBA CAK SING Y N 22 1A9 CAY CAI DOUB Y N 23 1A9 CAK CAZ DOUB Y N 24 1A9 CAI CAZ SING Y N 25 1A9 CAZ NAT SING N N 26 1A9 NAT SBF SING N N 27 1A9 SAV CBC SING Y N 28 1A9 SAV CAF SING Y N 29 1A9 OAD SBF DOUB N N 30 1A9 SBF CBC SING N N 31 1A9 SBF OAC DOUB N N 32 1A9 CBC CAG DOUB Y N 33 1A9 CAF CAE DOUB Y N 34 1A9 CAG CAE SING Y N 35 1A9 CAP H1 SING N N 36 1A9 CAP H2 SING N N 37 1A9 CAM H3 SING N N 38 1A9 CAM H4 SING N N 39 1A9 CAL H5 SING N N 40 1A9 CAL H6 SING N N 41 1A9 CAN H7 SING N N 42 1A9 CAQ H8 SING N N 43 1A9 CBE H9 SING N N 44 1A9 CAR H10 SING N N 45 1A9 CAR H11 SING N N 46 1A9 CAO H12 SING N N 47 1A9 CAO H13 SING N N 48 1A9 NAS H14 SING N N 49 1A9 CAI H15 SING N N 50 1A9 CAJ H16 SING N N 51 1A9 CAH H17 SING N N 52 1A9 CAK H18 SING N N 53 1A9 NAT H19 SING N N 54 1A9 CAF H20 SING N N 55 1A9 CAE H21 SING N N 56 1A9 CAG H22 SING N N 57 1A9 CAN H23 SING N N 58 1A9 CAQ H24 SING N N 59 1A9 NAU H25 SING N N 60 # 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 1A9 SMILES ACDLabs 12.01 "O=C4SC=C(c3cc(NS(=O)(=O)c1sccc1)cc(NC(=O)CCC2CCCCC2)c3)N4" 1A9 InChI InChI 1.03 "InChI=1S/C22H25N3O4S3/c26-20(9-8-15-5-2-1-3-6-15)23-17-11-16(19-14-31-22(27)24-19)12-18(13-17)25-32(28,29)21-7-4-10-30-21/h4,7,10-15,25H,1-3,5-6,8-9H2,(H,23,26)(H,24,27)" 1A9 InChIKey InChI 1.03 WAUBHBSWJBQJEK-UHFFFAOYSA-N 1A9 SMILES_CANONICAL CACTVS 3.370 "O=C(CCC1CCCCC1)Nc2cc(N[S](=O)(=O)c3sccc3)cc(c2)C4=CSC(=O)N4" 1A9 SMILES CACTVS 3.370 "O=C(CCC1CCCCC1)Nc2cc(N[S](=O)(=O)c3sccc3)cc(c2)C4=CSC(=O)N4" 1A9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(sc1)S(=O)(=O)Nc2cc(cc(c2)NC(=O)CCC3CCCCC3)C4=CSC(=O)N4" 1A9 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(sc1)S(=O)(=O)Nc2cc(cc(c2)NC(=O)CCC3CCCCC3)C4=CSC(=O)N4" # 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 1A9 "SYSTEMATIC NAME" ACDLabs 12.01 "3-cyclohexyl-N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-5-[(thiophen-2-ylsulfonyl)amino]phenyl}propanamide" 1A9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-cyclohexyl-N-[3-(2-oxidanylidene-3H-1,3-thiazol-4-yl)-5-(thiophen-2-ylsulfonylamino)phenyl]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 1A9 "Create component" 2012-11-15 RCSB 1A9 "Initial release" 2013-04-03 RCSB #