data_235 # _chem_comp.id 235 _chem_comp.name "(2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-HYDROXY{(1R)-2-METHYL-1-[(PHENYLSULFONYL)AMINO]PROPYL}PHOSPHORYL]PROPANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H27 N2 O6 P S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-04-20 _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 454.477 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 235 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye OEToolkits" _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 235 C35 C35 C 0 1 Y N N 37.230 15.186 66.611 3.469 2.358 1.321 C35 235 1 235 C36 C36 C 0 1 Y N N 38.248 14.662 67.449 2.836 3.565 1.550 C36 235 2 235 C37 C37 C 0 1 Y N N 38.875 13.433 67.115 2.082 4.151 0.551 C37 235 3 235 C38 C38 C 0 1 Y N N 38.481 12.731 65.946 1.962 3.530 -0.679 C38 235 4 235 C39 C39 C 0 1 Y N N 37.462 13.255 65.109 2.596 2.324 -0.909 C39 235 5 235 C34 C34 C 0 1 Y N N 36.836 14.482 65.439 3.349 1.737 0.091 C34 235 6 235 S32 S32 S 0 1 N N N 35.554 15.116 64.423 4.156 0.198 -0.201 S32 235 7 235 O33 O33 O 0 1 N N N 35.394 16.521 64.684 4.324 0.095 -1.609 O33 235 8 235 O32 O32 O 0 1 N N N 34.280 14.400 64.750 5.238 0.131 0.718 O32 235 9 235 N31 N31 N 0 1 N N N 35.921 14.899 62.820 3.099 -1.001 0.232 N31 235 10 235 C27 C27 C 0 1 N N R 34.968 14.685 61.794 1.850 -1.181 -0.512 C27 235 11 235 C28 C28 C 0 1 N N N 34.883 15.904 60.828 1.900 -2.503 -1.281 C28 235 12 235 C30 C30 C 0 1 N N N 36.239 16.313 60.252 0.658 -2.626 -2.165 C30 235 13 235 C29 C29 C 0 1 N N N 34.253 17.111 61.534 3.155 -2.537 -2.155 C29 235 14 235 P24 P24 P 0 1 N N R 35.314 13.085 60.952 0.447 -1.207 0.652 P24 235 15 235 O25 O25 O 0 1 N N N 34.356 12.970 59.827 0.595 -0.105 1.628 O25 235 16 235 O26 O26 O 0 1 N N N 35.204 12.079 62.041 0.423 -2.615 1.432 O26 235 17 235 C15 C15 C 0 1 N N N 36.996 12.958 60.246 -1.111 -0.997 -0.270 C15 235 18 235 C1 C1 C 0 1 N N S 37.415 11.494 59.956 -2.260 -0.769 0.715 C1 235 19 235 C2 C2 C 0 1 N N N 37.614 10.657 61.244 -2.619 -2.074 1.378 C2 235 20 235 O14 O14 O 0 1 N N N 37.341 9.444 61.164 -2.017 -3.082 1.092 O14 235 21 235 O13 O13 O 0 1 N N N 38.061 11.244 62.260 -3.606 -2.116 2.286 O13 235 22 235 C3 C3 C 0 1 Y N N 38.738 11.452 59.161 -3.459 -0.236 -0.026 C3 235 23 235 C8 C8 C 0 1 Y N N 38.804 10.669 57.988 -3.986 0.997 0.309 C8 235 24 235 C4 C4 C 0 1 Y N N 39.914 12.105 59.644 -4.028 -0.978 -1.045 C4 235 25 235 C5 C5 C 0 1 Y N N 41.140 11.957 58.956 -5.128 -0.488 -1.725 C5 235 26 235 C6 C6 C 0 1 Y N N 41.199 11.165 57.783 -5.659 0.742 -1.385 C6 235 27 235 C7 C7 C 0 1 Y N N 40.032 10.522 57.300 -5.086 1.486 -0.371 C7 235 28 235 C9 C9 C 0 1 N N N 40.096 9.656 56.042 -5.661 2.830 -0.005 C9 235 29 235 N10 N10 N 0 1 N N N 40.262 8.247 56.434 -5.010 3.876 -0.805 N10 235 30 235 H35 H35 H 0 1 N N N 36.753 16.122 66.863 4.062 1.902 2.100 H35 235 31 235 H36 H36 H 0 1 N N N 38.545 15.197 68.339 2.930 4.050 2.511 H36 235 32 235 H37 H37 H 0 1 N N N 39.651 13.032 67.750 1.587 5.094 0.730 H37 235 33 235 H38 H38 H 0 1 N N N 38.958 11.796 65.693 1.373 3.988 -1.459 H38 235 34 235 H39 H39 H 0 1 N N N 37.164 12.718 64.220 2.502 1.839 -1.869 H39 235 35 235 HN31 HN31 H 0 0 N N N 36.395 15.738 62.553 3.306 -1.584 0.979 HN31 235 36 235 H27 H27 H 0 1 N N N 33.963 14.605 62.234 1.724 -0.357 -1.215 H27 235 37 235 H28 H28 H 0 1 N N N 34.250 15.580 59.989 1.927 -3.332 -0.574 H28 235 38 235 H301 1H30 H 0 0 N N N 36.159 16.411 59.159 0.544 -1.719 -2.760 H301 235 39 235 H302 2H30 H 0 0 N N N 36.546 17.277 60.685 0.768 -3.484 -2.829 H302 235 40 235 H303 3H30 H 0 0 N N N 36.988 15.545 60.497 -0.223 -2.762 -1.538 H303 235 41 235 H291 1H29 H 0 0 N N N 34.102 16.876 62.598 4.041 -2.477 -1.523 H291 235 42 235 H292 2H29 H 0 0 N N N 34.921 17.980 61.441 3.177 -3.467 -2.723 H292 235 43 235 H293 3H29 H 0 0 N N N 33.283 17.343 61.069 3.141 -1.691 -2.843 H293 235 44 235 HO26 HO26 H 0 0 N N N 35.181 11.207 61.666 0.418 -3.387 0.849 HO26 235 45 235 H151 1H15 H 0 0 N N N 37.019 13.519 59.300 -1.027 -0.137 -0.935 H151 235 46 235 H152 2H15 H 0 0 N N N 37.700 13.366 60.986 -1.309 -1.893 -0.859 H152 235 47 235 H1 H1 H 0 1 N N N 36.589 11.059 59.374 -1.951 -0.049 1.473 H1 235 48 235 HO13 HO13 H 0 0 N N N 38.162 10.619 62.968 -3.800 -2.976 2.684 HO13 235 49 235 H8 H8 H 0 1 N N N 37.916 10.181 57.615 -3.539 1.578 1.102 H8 235 50 235 H4 H4 H 0 1 N N N 39.866 12.712 60.536 -3.613 -1.939 -1.310 H4 235 51 235 H5 H5 H 0 1 N N N 42.030 12.447 59.324 -5.572 -1.067 -2.521 H5 235 52 235 H6 H6 H 0 1 N N N 42.135 11.051 57.256 -6.518 1.124 -1.917 H6 235 53 235 H91 1H9 H 0 1 N N N 39.165 9.772 55.467 -6.733 2.834 -0.206 H91 235 54 235 H92 2H9 H 0 1 N N N 40.947 9.970 55.420 -5.490 3.023 1.054 H92 235 55 235 H101 1H10 H 0 0 N N N 40.300 7.675 55.615 -5.379 4.787 -0.579 H101 235 56 235 H102 2H10 H 0 0 N N N 41.111 8.143 56.952 -4.008 3.851 -0.686 H102 235 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 235 C35 C34 SING Y N 1 235 C35 C36 DOUB Y N 2 235 C35 H35 SING N N 3 235 C36 C37 SING Y N 4 235 C36 H36 SING N N 5 235 C37 C38 DOUB Y N 6 235 C37 H37 SING N N 7 235 C38 C39 SING Y N 8 235 C38 H38 SING N N 9 235 C39 C34 DOUB Y N 10 235 C39 H39 SING N N 11 235 C34 S32 SING N N 12 235 S32 N31 SING N N 13 235 S32 O33 DOUB N N 14 235 S32 O32 DOUB N N 15 235 N31 C27 SING N N 16 235 N31 HN31 SING N N 17 235 C27 C28 SING N N 18 235 C27 P24 SING N N 19 235 C27 H27 SING N N 20 235 C28 C30 SING N N 21 235 C28 C29 SING N N 22 235 C28 H28 SING N N 23 235 C30 H301 SING N N 24 235 C30 H302 SING N N 25 235 C30 H303 SING N N 26 235 C29 H291 SING N N 27 235 C29 H292 SING N N 28 235 C29 H293 SING N N 29 235 P24 O25 DOUB N N 30 235 P24 C15 SING N N 31 235 P24 O26 SING N N 32 235 O26 HO26 SING N N 33 235 C15 C1 SING N N 34 235 C15 H151 SING N N 35 235 C15 H152 SING N N 36 235 C1 C3 SING N N 37 235 C1 C2 SING N N 38 235 C1 H1 SING N N 39 235 C2 O14 DOUB N N 40 235 C2 O13 SING N N 41 235 O13 HO13 SING N N 42 235 C3 C8 DOUB Y N 43 235 C3 C4 SING Y N 44 235 C8 C7 SING Y N 45 235 C8 H8 SING N N 46 235 C4 C5 DOUB Y N 47 235 C4 H4 SING N N 48 235 C5 C6 SING Y N 49 235 C5 H5 SING N N 50 235 C6 C7 DOUB Y N 51 235 C6 H6 SING N N 52 235 C7 C9 SING N N 53 235 C9 N10 SING N N 54 235 C9 H91 SING N N 55 235 C9 H92 SING N N 56 235 N10 H101 SING N N 57 235 N10 H102 SING N N 58 # 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 235 SMILES ACDLabs 10.04 "O=S(=O)(c1ccccc1)NC(C(C)C)P(=O)(O)CC(c2cccc(c2)CN)C(=O)O" 235 SMILES_CANONICAL CACTVS 3.341 "CC(C)[C@H](N[S](=O)(=O)c1ccccc1)[P@@](O)(=O)C[C@H](C(O)=O)c2cccc(CN)c2" 235 SMILES CACTVS 3.341 "CC(C)[CH](N[S](=O)(=O)c1ccccc1)[P](O)(=O)C[CH](C(O)=O)c2cccc(CN)c2" 235 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)[C@H](NS(=O)(=O)c1ccccc1)[P@@](=O)(C[C@@H](c2cccc(c2)CN)C(=O)O)O" 235 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)C(NS(=O)(=O)c1ccccc1)P(=O)(CC(c2cccc(c2)CN)C(=O)O)O" 235 InChI InChI 1.03 "InChI=1S/C20H27N2O6PS/c1-14(2)19(22-30(27,28)17-9-4-3-5-10-17)29(25,26)13-18(20(23)24)16-8-6-7-15(11-16)12-21/h3-11,14,18-19,22H,12-13,21H2,1-2H3,(H,23,24)(H,25,26)/t18-,19+/m0/s1" 235 InChIKey InChI 1.03 FNZHLCNFXRRIIC-RBUKOAKNSA-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 235 "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-[3-(aminomethyl)phenyl]-3-[(R)-hydroxy{(1R)-2-methyl-1-[(phenylsulfonyl)amino]propyl}phosphoryl]propanoic acid" 235 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[3-(aminomethyl)phenyl]-3-[hydroxy-[(1R)-2-methyl-1-(phenylsulfonylamino)propyl]phosphoryl]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 235 "Create component" 2007-04-20 RCSB 235 "Modify descriptor" 2011-06-04 RCSB #