data_6MR # _chem_comp.id 6MR _chem_comp.name "N-[(4'-IODOBIPHENYL-4-YL)SULFONYL]-D-TRYPTOPHAN" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H19 I N2 O4 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 546.377 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6MR _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 6MR CD2 CD2 C 0 1 Y N N 25.396 12.136 44.666 -4.502 2.441 9.172 CD2 6MR 1 6MR CE3 CE3 C 0 1 Y N N 25.742 11.067 43.843 -5.707 3.132 8.932 CE3 6MR 2 6MR CZ3 CZ3 C 0 1 Y N N 24.919 10.732 42.767 -6.116 4.122 9.832 CZ3 6MR 3 6MR CH2 CH2 C 0 1 Y N N 23.760 11.458 42.517 -5.349 4.428 10.955 CH2 6MR 4 6MR CZ2 CZ2 C 0 1 Y N N 23.417 12.529 43.340 -4.151 3.756 11.213 CZ2 6MR 5 6MR CE2 CE2 C 0 1 Y N N 24.238 12.868 44.413 -3.754 2.768 10.305 CE2 6MR 6 6MR NE1 NE1 N 0 1 Y N N 24.163 13.826 45.333 -2.641 1.958 10.303 NE1 6MR 7 6MR CD1 CD1 C 0 1 Y N N 25.211 13.735 46.152 -2.660 1.132 9.211 CD1 6MR 8 6MR CG CG C 0 1 Y N N 25.988 12.720 45.783 -3.800 1.407 8.492 CG 6MR 9 6MR CB CB C 0 1 N N N 27.278 12.281 46.485 -4.211 0.743 7.238 CB 6MR 10 6MR CA CA C 0 1 N N R 27.017 11.304 47.635 -3.681 1.429 5.957 CA 6MR 11 6MR C C C 0 1 N N N 26.539 9.963 47.066 -4.172 0.711 4.708 C 6MR 12 6MR O O O 0 1 N N N 25.313 9.722 47.122 -5.519 0.672 4.567 O 6MR 13 6MR OXT OXT O 0 1 N N N 27.408 9.208 46.579 -3.414 0.198 3.892 OXT 6MR 14 6MR N N N 0 1 N N N 25.999 11.871 48.534 -2.242 1.511 5.974 N 6MR 15 6MR SAZ SAZ S 0 1 N N N 26.284 11.512 50.100 -1.418 2.792 5.177 SAZ 6MR 16 6MR OBE OBE O 0 1 N N N 25.408 12.386 50.947 -1.864 2.846 3.798 OBE 6MR 17 6MR OAP OAP O 0 1 N N N 27.716 11.807 50.438 -0.001 2.737 5.483 OAP 6MR 18 6MR CAY CAY C 0 1 Y N N 25.927 9.829 50.427 -2.072 4.203 6.017 CAY 6MR 19 6MR CAX CAX C 0 1 Y N N 26.878 8.851 50.142 -1.431 4.674 7.149 CAX 6MR 20 6MR CAW CAW C 0 1 Y N N 26.611 7.506 50.377 -1.948 5.786 7.813 CAW 6MR 21 6MR CAO CAO C 0 1 Y N N 24.700 9.438 50.952 -3.216 4.811 5.527 CAO 6MR 22 6MR CAN CAN C 0 1 Y N N 24.431 8.091 51.190 -3.733 5.924 6.190 CAN 6MR 23 6MR CAM CAM C 0 1 Y N N 25.382 7.116 50.902 -3.099 6.411 7.333 CAM 6MR 24 6MR CAL CAL C 0 1 Y N N 25.108 5.768 51.149 -3.635 7.566 8.022 CAL 6MR 25 6MR CAK CAK C 0 1 Y N N 26.093 4.919 51.648 -3.461 7.699 9.399 CAK 6MR 26 6MR CAJ CAJ C 0 1 Y N N 25.764 3.631 52.064 -3.977 8.813 10.062 CAJ 6MR 27 6MR CAT CAT C 0 1 Y N N 24.454 3.169 51.984 -4.667 9.792 9.348 CAT 6MR 28 6MR I I I 0 1 N N N 23.989 1.254 52.697 -5.437 11.450 10.337 I 6MR 29 6MR CAU CAU C 0 1 Y N N 23.473 4.011 51.466 -4.842 9.658 7.971 CAU 6MR 30 6MR CAV CAV C 0 1 Y N N 23.800 5.300 51.050 -4.326 8.545 7.308 CAV 6MR 31 6MR HE3 HE3 H 0 1 N N N 26.641 10.501 44.036 -6.316 2.905 8.062 HE3 6MR 32 6MR HZ3 HZ3 H 0 1 N N N 25.184 9.905 42.125 -7.044 4.659 9.652 HZ3 6MR 33 6MR HH2 HH2 H 0 1 N N N 23.125 11.192 41.685 -5.686 5.200 11.641 HH2 6MR 34 6MR HZ2 HZ2 H 0 1 N N N 22.517 13.094 43.146 -3.555 3.995 12.087 HZ2 6MR 35 6MR HNE1 HNE1 H 0 0 N N N 23.434 14.508 45.400 -1.916 1.971 11.007 HNE1 6MR 36 6MR HD1 HD1 H 0 1 N N N 25.401 14.388 46.991 -1.860 0.424 9.045 HD1 6MR 37 6MR HB1 1HB H 0 1 N N N 27.925 11.785 45.747 -5.317 0.692 7.188 HB1 6MR 38 6MR HB2 2HB H 0 1 N N N 27.752 13.179 46.908 -3.897 -0.322 7.224 HB2 6MR 39 6MR HA HA H 0 1 N N N 27.944 11.139 48.204 -4.043 2.462 5.893 HA 6MR 40 6MR HO HO H 0 1 N N N 25.139 8.872 46.736 -5.835 0.204 3.765 HO 6MR 41 6MR HN HN H 0 1 N N N 26.003 12.866 48.431 -1.746 1.059 6.768 HN 6MR 42 6MR HAX HAX H 0 1 N N N 27.835 9.141 49.733 -0.533 4.195 7.531 HAX 6MR 43 6MR HAW HAW H 0 1 N N N 27.360 6.761 50.151 -1.443 6.154 8.703 HAW 6MR 44 6MR HAO HAO H 0 1 N N N 23.951 10.183 51.177 -3.717 4.439 4.638 HAO 6MR 45 6MR HAN HAN H 0 1 N N N 23.476 7.801 51.602 -4.631 6.400 5.804 HAN 6MR 46 6MR HAK HAK H 0 1 N N N 27.116 5.261 51.713 -2.924 6.945 9.969 HAK 6MR 47 6MR HAJ HAJ H 0 1 N N N 26.535 2.983 52.453 -3.830 8.898 11.136 HAJ 6MR 48 6MR HAU HAU H 0 1 N N N 22.454 3.663 51.386 -5.377 10.410 7.396 HAU 6MR 49 6MR HAV HAV H 0 1 N N N 23.031 5.943 50.647 -4.470 8.455 6.233 HAV 6MR 50 # 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 6MR CD2 CE3 DOUB Y N 1 6MR CD2 CE2 SING Y N 2 6MR CD2 CG SING Y N 3 6MR CE3 CZ3 SING Y N 4 6MR CE3 HE3 SING N N 5 6MR CZ3 CH2 DOUB Y N 6 6MR CZ3 HZ3 SING N N 7 6MR CH2 CZ2 SING Y N 8 6MR CH2 HH2 SING N N 9 6MR CZ2 CE2 DOUB Y N 10 6MR CZ2 HZ2 SING N N 11 6MR CE2 NE1 SING Y N 12 6MR NE1 CD1 SING Y N 13 6MR NE1 HNE1 SING N N 14 6MR CD1 CG DOUB Y N 15 6MR CD1 HD1 SING N N 16 6MR CG CB SING N N 17 6MR CB CA SING N N 18 6MR CB HB1 SING N N 19 6MR CB HB2 SING N N 20 6MR CA C SING N N 21 6MR CA N SING N N 22 6MR CA HA SING N N 23 6MR C OXT DOUB N N 24 6MR C O SING N N 25 6MR O HO SING N N 26 6MR N SAZ SING N N 27 6MR N HN SING N N 28 6MR SAZ CAY SING N N 29 6MR SAZ OAP DOUB N N 30 6MR SAZ OBE DOUB N N 31 6MR CAY CAX SING Y N 32 6MR CAY CAO DOUB Y N 33 6MR CAX CAW DOUB Y N 34 6MR CAX HAX SING N N 35 6MR CAW CAM SING Y N 36 6MR CAW HAW SING N N 37 6MR CAO CAN SING Y N 38 6MR CAO HAO SING N N 39 6MR CAN CAM DOUB Y N 40 6MR CAN HAN SING N N 41 6MR CAM CAL SING Y N 42 6MR CAL CAV DOUB Y N 43 6MR CAL CAK SING Y N 44 6MR CAK CAJ DOUB Y N 45 6MR CAK HAK SING N N 46 6MR CAJ CAT SING Y N 47 6MR CAJ HAJ SING N N 48 6MR CAT CAU DOUB Y N 49 6MR CAT I SING N N 50 6MR CAU CAV SING Y N 51 6MR CAU HAU SING N N 52 6MR CAV HAV SING N N 53 # 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 6MR SMILES ACDLabs 10.04 "Ic1ccc(cc1)c2ccc(cc2)S(=O)(=O)NC(C(=O)O)Cc4c3ccccc3nc4" 6MR SMILES_CANONICAL CACTVS 3.341 "OC(=O)[C@@H](Cc1c[nH]c2ccccc12)N[S](=O)(=O)c3ccc(cc3)c4ccc(I)cc4" 6MR SMILES CACTVS 3.341 "OC(=O)[CH](Cc1c[nH]c2ccccc12)N[S](=O)(=O)c3ccc(cc3)c4ccc(I)cc4" 6MR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)NS(=O)(=O)c3ccc(cc3)c4ccc(cc4)I" 6MR SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NS(=O)(=O)c3ccc(cc3)c4ccc(cc4)I" 6MR InChI InChI 1.03 "InChI=1S/C23H19IN2O4S/c24-18-9-5-15(6-10-18)16-7-11-19(12-8-16)31(29,30)26-22(23(27)28)13-17-14-25-21-4-2-1-3-20(17)21/h1-12,14,22,25-26H,13H2,(H,27,28)/t22-/m1/s1" 6MR InChIKey InChI 1.03 BLBDKMAMVNXYIE-JOCHJYFZSA-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 6MR "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(4'-iodobiphenyl-4-yl)sulfonyl]-D-tryptophan" 6MR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-3-(1H-indol-3-yl)-2-[[4-(4-iodophenyl)phenyl]sulfonylamino]propanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6MR "Create component" 2007-02-16 RCSB 6MR "Modify aromatic_flag" 2011-06-04 RCSB 6MR "Modify descriptor" 2011-06-04 RCSB #