data_864 # _chem_comp.id 864 _chem_comp.name "(2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-[(1R)-1-{[(BENZYLOXY)CARBONYL]AMINO}-2-METHYLPROPYL](HYDROXY)PHOSPHORYL]PROPANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H29 N2 O6 P" _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 448.449 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 864 _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 864 C1 C1 C 0 1 N N S 37.157 11.290 59.716 -3.044 -0.116 -0.727 C1 864 1 864 C2 C2 C 0 1 N N N 37.291 10.575 61.005 -3.232 0.536 -2.073 C2 864 2 864 C3 C3 C 0 1 Y N N 38.450 11.227 58.936 -4.372 -0.199 -0.019 C3 864 3 864 C4 C4 C 0 1 Y N N 39.636 12.032 59.263 -5.080 0.955 0.259 C4 864 4 864 C5 C5 C 0 1 Y N N 40.879 11.945 58.542 -6.298 0.879 0.909 C5 864 5 864 C6 C6 C 0 1 Y N N 40.926 11.008 57.448 -6.808 -0.352 1.279 C6 864 6 864 C7 C7 C 0 1 Y N N 39.787 10.191 57.074 -6.100 -1.505 1.000 C7 864 7 864 C8 C8 C 0 1 Y N N 38.553 10.301 57.819 -4.884 -1.429 0.347 C8 864 8 864 C9 C9 C 0 1 N N N 39.859 9.246 55.953 -6.656 -2.847 1.404 C9 864 9 864 N10 N10 N 0 1 N N N 39.985 7.838 56.368 -7.482 -3.383 0.315 N10 864 10 864 O13 O13 O 0 1 N N N 37.687 11.133 62.061 -2.178 0.716 -2.884 O13 864 11 864 O14 O14 O 0 1 N N N 37.018 9.358 61.039 -4.332 0.896 -2.421 O14 864 12 864 C15 C15 C 0 1 N N N 36.605 12.739 60.037 -2.071 0.716 0.111 C15 864 13 864 P24 P24 P 0 1 N N R 35.044 12.925 60.643 -0.371 0.456 -0.495 P24 864 14 864 C25 C25 C 0 1 N N R 34.830 14.363 61.489 0.809 1.252 0.644 C25 864 15 864 C26 C26 C 0 1 N N N 34.933 15.711 60.691 0.515 2.752 0.715 C26 864 16 864 C27 C27 C 0 1 N N N 36.325 16.234 60.297 -0.750 2.985 1.543 C27 864 17 864 C28 C28 C 0 1 N N N 34.245 16.851 61.466 1.694 3.471 1.374 C28 864 18 864 N29 N29 N 0 1 N N N 35.723 14.315 62.634 2.174 1.044 0.156 N29 864 19 864 C30 C30 C 0 1 N N N 35.316 14.232 63.931 2.978 0.149 0.764 C30 864 20 864 O31 O31 O 0 1 N N N 34.098 14.210 64.266 2.570 -0.485 1.717 O31 864 21 864 O32 O32 O 0 1 N N N 36.317 14.154 64.844 4.233 -0.041 0.315 O32 864 22 864 C33 C33 C 0 1 N N N 36.195 13.952 66.262 5.043 -1.021 1.018 C33 864 23 864 O34 O34 O 0 1 N N N 34.096 12.865 59.558 -0.089 -0.995 -0.564 O34 864 24 864 O35 O35 O 0 1 N N N 34.787 11.860 61.573 -0.220 1.102 -1.962 O35 864 25 864 C36 C36 C 0 1 Y N N 37.495 13.973 66.945 6.405 -1.097 0.380 C36 864 26 864 C37 C37 C 0 1 Y N N 37.596 14.696 68.204 6.635 -1.985 -0.655 C37 864 27 864 C38 C38 C 0 1 Y N N 38.867 14.733 68.904 7.885 -2.055 -1.241 C38 864 28 864 C39 C39 C 0 1 Y N N 40.007 14.041 68.322 8.906 -1.238 -0.792 C39 864 29 864 C40 C40 C 0 1 Y N N 39.921 13.315 67.065 8.676 -0.350 0.243 C40 864 30 864 C41 C41 C 0 1 Y N N 38.648 13.280 66.368 7.425 -0.277 0.826 C41 864 31 864 H1 H1 H 0 1 N N N 36.431 10.816 59.039 -2.641 -1.119 -0.862 H1 864 32 864 H4 H4 H 0 1 N N N 39.571 12.726 60.088 -4.682 1.916 -0.030 H4 864 33 864 H5 H5 H 0 1 N N N 41.733 12.551 58.807 -6.851 1.780 1.127 H5 864 34 864 H6 H6 H 0 1 N N N 41.843 10.910 56.886 -7.759 -0.411 1.787 H6 864 35 864 H8 H8 H 0 1 N N N 37.704 9.693 57.545 -4.333 -2.331 0.125 H8 864 36 864 H91 1H9 H 0 1 N N N 38.936 9.346 55.363 -5.835 -3.533 1.609 H91 864 37 864 H92 2H9 H 0 1 N N N 40.764 9.495 55.379 -7.266 -2.732 2.300 H92 864 38 864 H101 1H10 H 0 0 N N N 40.014 7.252 55.558 -7.866 -4.283 0.561 H101 864 39 864 H102 2H10 H 0 0 N N N 40.827 7.720 56.894 -8.213 -2.735 0.062 H102 864 40 864 HO13 HO13 H 0 0 N N N 37.717 10.495 62.764 -2.348 1.138 -3.737 HO13 864 41 864 H151 1H15 H 0 0 N N N 37.280 13.163 60.795 -2.329 1.772 0.026 H151 864 42 864 H152 2H15 H 0 0 N N N 36.563 13.227 59.052 -2.135 0.409 1.155 H152 864 43 864 H25 H25 H 0 1 N N N 33.770 14.401 61.782 0.707 0.814 1.637 H25 864 44 864 H26 H26 H 0 1 N N N 34.442 15.434 59.746 0.368 3.142 -0.292 H26 864 45 864 H271 1H27 H 0 0 N N N 36.375 16.359 59.205 -0.553 2.741 2.586 H271 864 46 864 H272 2H27 H 0 0 N N N 36.504 17.203 60.785 -1.048 4.031 1.465 H272 864 47 864 H273 3H27 H 0 0 N N N 37.092 15.514 60.619 -1.553 2.350 1.166 H273 864 48 864 H281 1H28 H 0 0 N N N 34.081 16.540 62.508 1.905 3.015 2.341 H281 864 49 864 H282 2H28 H 0 0 N N N 34.885 17.745 61.447 2.573 3.389 0.734 H282 864 50 864 H283 3H28 H 0 0 N N N 33.278 17.082 60.996 1.446 4.523 1.515 H283 864 51 864 HN29 HN29 H 0 0 N N N 36.707 14.345 62.457 2.500 1.551 -0.605 HN29 864 52 864 H331 1H33 H 0 0 N N N 35.570 14.757 66.677 5.146 -0.724 2.062 H331 864 53 864 H332 2H33 H 0 0 N N N 35.746 12.961 66.424 4.560 -1.997 0.964 H332 864 54 864 HO35 HO35 H 0 0 N N N 34.730 11.036 61.104 -0.309 2.065 -1.979 HO35 864 55 864 H37 H37 H 0 1 N N N 36.733 15.200 68.614 5.838 -2.623 -1.006 H37 864 56 864 H38 H38 H 0 1 N N N 38.965 15.264 69.839 8.065 -2.749 -2.049 H38 864 57 864 H39 H39 H 0 1 N N N 40.953 14.068 68.843 9.883 -1.293 -1.249 H39 864 58 864 H40 H40 H 0 1 N N N 40.786 12.812 66.658 9.474 0.288 0.594 H40 864 59 864 H41 H41 H 0 1 N N N 38.553 12.748 65.433 7.244 0.419 1.631 H41 864 60 # 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 864 C1 C3 SING N N 1 864 C1 C15 SING N N 2 864 C1 C2 SING N N 3 864 C1 H1 SING N N 4 864 C2 O14 DOUB N N 5 864 C2 O13 SING N N 6 864 C3 C8 DOUB Y N 7 864 C3 C4 SING Y N 8 864 C4 C5 DOUB Y N 9 864 C4 H4 SING N N 10 864 C5 C6 SING Y N 11 864 C5 H5 SING N N 12 864 C6 C7 DOUB Y N 13 864 C6 H6 SING N N 14 864 C7 C9 SING N N 15 864 C7 C8 SING Y N 16 864 C8 H8 SING N N 17 864 C9 N10 SING N N 18 864 C9 H91 SING N N 19 864 C9 H92 SING N N 20 864 N10 H101 SING N N 21 864 N10 H102 SING N N 22 864 O13 HO13 SING N N 23 864 C15 P24 SING N N 24 864 C15 H151 SING N N 25 864 C15 H152 SING N N 26 864 P24 O34 DOUB N N 27 864 P24 C25 SING N N 28 864 P24 O35 SING N N 29 864 C25 C26 SING N N 30 864 C25 N29 SING N N 31 864 C25 H25 SING N N 32 864 C26 C27 SING N N 33 864 C26 C28 SING N N 34 864 C26 H26 SING N N 35 864 C27 H271 SING N N 36 864 C27 H272 SING N N 37 864 C27 H273 SING N N 38 864 C28 H281 SING N N 39 864 C28 H282 SING N N 40 864 C28 H283 SING N N 41 864 N29 C30 SING N N 42 864 N29 HN29 SING N N 43 864 C30 O31 DOUB N N 44 864 C30 O32 SING N N 45 864 O32 C33 SING N N 46 864 C33 C36 SING N N 47 864 C33 H331 SING N N 48 864 C33 H332 SING N N 49 864 O35 HO35 SING N N 50 864 C36 C41 DOUB Y N 51 864 C36 C37 SING Y N 52 864 C37 C38 DOUB Y N 53 864 C37 H37 SING N N 54 864 C38 C39 SING Y N 55 864 C38 H38 SING N N 56 864 C39 C40 DOUB Y N 57 864 C39 H39 SING N N 58 864 C40 C41 SING Y N 59 864 C40 H40 SING N N 60 864 C41 H41 SING N N 61 # 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 864 SMILES ACDLabs 10.04 "O=C(O)C(c1cccc(c1)CN)CP(=O)(O)C(NC(=O)OCc2ccccc2)C(C)C" 864 SMILES_CANONICAL CACTVS 3.341 "CC(C)[C@H](NC(=O)OCc1ccccc1)[P@@](O)(=O)C[C@H](C(O)=O)c2cccc(CN)c2" 864 SMILES CACTVS 3.341 "CC(C)[CH](NC(=O)OCc1ccccc1)[P](O)(=O)C[CH](C(O)=O)c2cccc(CN)c2" 864 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)[C@H](NC(=O)OCc1ccccc1)[P@@](=O)(C[C@@H](c2cccc(c2)CN)C(=O)O)O" 864 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)C(NC(=O)OCc1ccccc1)P(=O)(CC(c2cccc(c2)CN)C(=O)O)O" 864 InChI InChI 1.03 "InChI=1S/C22H29N2O6P/c1-15(2)20(24-22(27)30-13-16-7-4-3-5-8-16)31(28,29)14-19(21(25)26)18-10-6-9-17(11-18)12-23/h3-11,15,19-20H,12-14,23H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/t19-,20+/m0/s1" 864 InChIKey InChI 1.03 SFUOOKBZBVUDBC-VQTJNVASSA-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 864 "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-[3-(aminomethyl)phenyl]-3-[(R)-[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-methylpropyl](hydroxy)phosphoryl]propanoic acid" 864 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[3-(aminomethyl)phenyl]-3-[hydroxy-[(1R)-2-methyl-1-phenylmethoxycarbonylamino-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 864 "Create component" 2007-04-20 RCSB 864 "Modify descriptor" 2011-06-04 RCSB #