data_7MR # _chem_comp.id 7MR _chem_comp.name "(2R)-2-AMINO-3,3,3-TRIFLUORO-N-HYDROXY-2-{[(4-PHENOXYPHENYL)SULFONYL]METHYL}PROPANAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H15 F3 N2 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-02-16 _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 404.361 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7MR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 7MR CAI CAI C 0 1 Y N N 26.437 3.474 53.033 4.428 -0.205 -6.584 CAI 7MR 1 7MR CAH CAH C 0 1 Y N N 25.641 2.666 53.841 4.755 0.766 -7.530 CAH 7MR 2 7MR CAG CAG C 0 1 Y N N 24.349 2.334 53.443 4.871 0.417 -8.876 CAG 7MR 3 7MR CAR CAR C 0 1 Y N N 23.850 2.814 52.236 4.660 -0.903 -9.275 CAR 7MR 4 7MR CAS CAS C 0 1 Y N N 24.646 3.621 51.429 4.334 -1.874 -8.328 CAS 7MR 5 7MR CAT CAT C 0 1 Y N N 25.940 3.949 51.823 4.223 -1.508 -6.999 CAT 7MR 6 7MR OAU OAU O 0 1 N N N 26.734 4.673 50.987 3.899 -2.472 -6.059 OAU 7MR 7 7MR CAV CAV C 0 1 Y N N 26.683 6.030 51.104 2.957 -2.157 -5.129 CAV 7MR 8 7MR CAJ CAJ C 0 1 Y N N 25.537 6.693 51.537 1.779 -1.520 -5.518 CAJ 7MR 9 7MR CAK CAK C 0 1 Y N N 25.489 8.084 51.542 0.812 -1.197 -4.565 CAK 7MR 10 7MR CAW CAW C 0 1 Y N N 27.784 6.772 50.685 3.168 -2.473 -3.787 CAW 7MR 11 7MR CAX CAX C 0 1 Y N N 27.738 8.163 50.688 2.202 -2.150 -2.834 CAX 7MR 12 7MR CAL CAL C 0 1 Y N N 26.589 8.821 51.117 1.039 -1.517 -3.238 CAL 7MR 13 7MR SAM SAM S 0 1 N N N 26.535 10.569 51.167 -0.186 -1.110 -2.030 SAM 7MR 14 7MR OAY OAY O 0 1 N N N 26.072 10.989 52.530 -1.459 -1.038 -2.725 OAY 7MR 15 7MR OAC OAC O 0 1 N N N 27.906 11.124 50.914 -0.018 -2.009 -0.901 OAC 7MR 16 7MR CAN CAN C 0 1 N N N 25.359 11.223 49.925 0.263 0.513 -1.497 CAN 7MR 17 7MR CAO CAO C 0 1 N N R 25.941 11.508 48.536 -0.661 1.115 -0.424 CAO 7MR 18 7MR CAP CAP C 0 1 N N N 24.900 12.218 47.667 -0.300 2.571 -0.106 CAP 7MR 19 7MR FBA FBA F 0 1 N N N 25.343 12.312 46.417 0.913 2.659 0.488 FBA 7MR 20 7MR FAF FAF F 0 1 N N N 23.767 11.523 47.676 -1.197 3.147 0.725 FAF 7MR 21 7MR FAQ FAQ F 0 1 N N N 24.664 13.434 48.150 -0.254 3.329 -1.226 FAQ 7MR 22 7MR NAZ NAZ N 0 1 N N N 27.114 12.384 48.679 -2.040 1.122 -0.941 NAZ 7MR 23 7MR CAE CAE C 0 1 N N N 26.364 10.207 47.845 -0.702 0.271 0.865 CAE 7MR 24 7MR OAB OAB O 0 1 N N N 25.596 9.249 47.766 -1.524 -0.631 1.033 OAB 7MR 25 7MR NAD NAD N 0 1 N N N 27.583 10.223 47.313 0.247 0.620 1.796 NAD 7MR 26 7MR OAA OAA O 0 1 N N N 28.080 9.071 46.647 0.236 -0.123 2.985 OAA 7MR 27 7MR HAI HAI H 0 1 N N N 27.438 3.732 53.345 4.340 0.073 -5.537 HAI 7MR 28 7MR HAH HAH H 0 1 N N N 26.027 2.296 54.779 4.919 1.794 -7.220 HAH 7MR 29 7MR HAG HAG H 0 1 N N N 23.735 1.705 54.070 5.125 1.174 -9.613 HAG 7MR 30 7MR HAR HAR H 0 1 N N N 22.847 2.561 51.926 4.750 -1.174 -10.322 HAR 7MR 31 7MR HAS HAS H 0 1 N N N 24.258 3.994 50.493 4.170 -2.900 -8.645 HAS 7MR 32 7MR HAJ HAJ H 0 1 N N N 24.681 6.125 51.871 1.608 -1.271 -6.562 HAJ 7MR 33 7MR HAK HAK H 0 1 N N N 24.596 8.592 51.876 -0.101 -0.700 -4.879 HAK 7MR 34 7MR HAW HAW H 0 1 N N N 28.679 6.265 50.356 4.084 -2.970 -3.478 HAW 7MR 35 7MR HAX HAX H 0 1 N N N 28.594 8.732 50.357 2.377 -2.401 -1.791 HAX 7MR 36 7MR HAN1 1HAN H 0 0 N N N 24.962 12.172 50.316 0.284 1.121 -2.408 HAN1 7MR 37 7MR HAN2 2HAN H 0 0 N N N 24.605 10.435 49.780 1.295 0.437 -1.135 HAN2 7MR 38 7MR HAZ1 1HAZ H 0 0 N N N 27.494 12.583 47.776 -2.699 1.696 -0.476 HAZ1 7MR 39 7MR HAZ2 2HAZ H 0 0 N N N 26.840 13.238 49.121 -2.288 0.412 -1.587 HAZ2 7MR 40 7MR HNAD HNAD H 0 0 N N N 28.149 11.045 47.382 0.913 1.366 1.634 HNAD 7MR 41 7MR HOAA HOAA H 0 0 N N N 28.191 9.262 45.723 1.189 -0.180 3.165 HOAA 7MR 42 # 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 7MR CAI CAT SING Y N 1 7MR CAI CAH DOUB Y N 2 7MR CAI HAI SING N N 3 7MR CAH CAG SING Y N 4 7MR CAH HAH SING N N 5 7MR CAG CAR DOUB Y N 6 7MR CAG HAG SING N N 7 7MR CAR CAS SING Y N 8 7MR CAR HAR SING N N 9 7MR CAS CAT DOUB Y N 10 7MR CAS HAS SING N N 11 7MR CAT OAU SING N N 12 7MR OAU CAV SING N N 13 7MR CAV CAW SING Y N 14 7MR CAV CAJ DOUB Y N 15 7MR CAJ CAK SING Y N 16 7MR CAJ HAJ SING N N 17 7MR CAK CAL DOUB Y N 18 7MR CAK HAK SING N N 19 7MR CAW CAX DOUB Y N 20 7MR CAW HAW SING N N 21 7MR CAX CAL SING Y N 22 7MR CAX HAX SING N N 23 7MR CAL SAM SING N N 24 7MR SAM CAN SING N N 25 7MR SAM OAC DOUB N N 26 7MR SAM OAY DOUB N N 27 7MR CAN CAO SING N N 28 7MR CAN HAN1 SING N N 29 7MR CAN HAN2 SING N N 30 7MR CAO CAP SING N N 31 7MR CAO CAE SING N N 32 7MR CAO NAZ SING N N 33 7MR CAP FBA SING N N 34 7MR CAP FAF SING N N 35 7MR CAP FAQ SING N N 36 7MR NAZ HAZ1 SING N N 37 7MR NAZ HAZ2 SING N N 38 7MR CAE NAD SING N N 39 7MR CAE OAB DOUB N N 40 7MR NAD OAA SING N N 41 7MR NAD HNAD SING N N 42 7MR OAA HOAA SING N N 43 # 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 7MR SMILES ACDLabs 10.04 "FC(F)(F)C(C(=O)NO)(N)CS(=O)(=O)c2ccc(Oc1ccccc1)cc2" 7MR SMILES_CANONICAL CACTVS 3.341 "N[C@](C[S](=O)(=O)c1ccc(Oc2ccccc2)cc1)(C(=O)NO)C(F)(F)F" 7MR SMILES CACTVS 3.341 "N[C](C[S](=O)(=O)c1ccc(Oc2ccccc2)cc1)(C(=O)NO)C(F)(F)F" 7MR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)Oc2ccc(cc2)S(=O)(=O)C[C@@](C(=O)NO)(C(F)(F)F)N" 7MR SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)Oc2ccc(cc2)S(=O)(=O)CC(C(=O)NO)(C(F)(F)F)N" 7MR InChI InChI 1.03 "InChI=1S/C16H15F3N2O5S/c17-16(18,19)15(20,14(22)21-23)10-27(24,25)13-8-6-12(7-9-13)26-11-4-2-1-3-5-11/h1-9,23H,10,20H2,(H,21,22)/t15-/m1/s1" 7MR InChIKey InChI 1.03 MKRPIBSCGZAUCH-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 7MR "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-2-amino-3,3,3-trifluoro-N-hydroxy-2-{[(4-phenoxyphenyl)sulfonyl]methyl}propanamide" 7MR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3,3,3-trifluoro-N-hydroxy-2-[(4-phenoxyphenyl)sulfonylmethyl]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 7MR "Create component" 2007-02-16 RCSB 7MR "Modify descriptor" 2011-06-04 RCSB #