data_629 # _chem_comp.id 629 _chem_comp.name "[2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]-(1,3,4,5-TETRAHYDROXY-4-HYDROXYMETHYL-PIPERIDIN-2-YL)- ACETIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H25 N3 O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms SB-239629 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-07-05 _chem_comp.pdbx_modified_date 2021-03-01 _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 415.395 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 629 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1JIJ _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 629 C7 C7 C 0 1 Y N N -7.310 10.220 84.985 -0.272 0.547 -6.644 C7 629 1 629 C8 C8 C 0 1 Y N N -7.910 11.407 84.561 0.435 0.660 -5.463 C8 629 2 629 C12 C12 C 0 1 Y N N -8.039 9.306 85.750 -1.263 -0.415 -6.768 C12 629 3 629 C11 C11 C 0 1 Y N N -9.387 9.556 86.055 -1.541 -1.262 -5.705 C11 629 4 629 C10 C10 C 0 1 Y N N -10.002 10.699 85.550 -0.827 -1.148 -4.528 C10 629 5 629 C9 C9 C 0 1 Y N N -9.250 11.666 84.862 0.156 -0.184 -4.405 C9 629 6 629 C14 C14 C 0 1 N N N -9.912 12.983 84.456 0.929 -0.058 -3.118 C14 629 7 629 C15 C15 C 0 1 N N S -11.452 12.936 84.364 0.215 0.925 -2.188 C15 629 8 629 C17 C17 C 0 1 N N N -12.131 14.357 84.202 0.988 1.051 -0.901 C17 629 9 629 N19 N19 N 0 1 N N N -11.667 15.295 85.031 0.717 0.228 0.130 N19 629 10 629 C20 C20 C 0 1 N N S -12.001 16.740 85.051 1.469 0.350 1.382 C20 629 11 629 C21 C21 C 0 1 N N N -10.903 17.498 84.274 2.688 -0.533 1.325 C21 629 12 629 O23 O23 O 0 1 N N N -9.692 16.859 84.234 2.760 -1.518 0.415 O23 629 13 629 O18 O18 O 0 1 N N N -13.020 14.556 83.378 1.855 1.893 -0.794 O18 629 14 629 N16 N16 N 0 1 N N N -11.818 11.973 83.303 0.129 2.239 -2.839 N16 629 15 629 O22 O22 O 0 1 N N N -11.104 18.584 83.737 3.600 -0.356 2.097 O22 629 16 629 C6 C6 C 0 1 N N S -12.270 17.262 86.444 0.583 -0.077 2.553 C6 629 17 629 N5 N5 N 0 1 N N N -12.439 16.082 87.439 0.057 -1.423 2.301 N5 629 18 629 C4 C4 C 0 1 N N N -13.072 16.305 88.817 -0.665 -1.842 3.506 C4 629 19 629 C3 C3 C 0 1 N N S -14.301 17.176 88.664 -1.893 -0.952 3.707 C3 629 20 629 C2 C2 C 0 1 N N S -13.810 18.468 88.065 -1.438 0.497 3.898 C2 629 21 629 C1 C1 C 0 1 N N S -13.548 18.120 86.542 -0.575 0.910 2.702 C1 629 22 629 O28 O28 O 0 1 N N N -11.414 15.213 87.492 1.216 -2.308 2.176 O28 629 23 629 O32 O32 O 0 1 N N N -15.236 16.557 87.786 -2.740 -1.039 2.559 O32 629 24 629 O29 O29 O 0 1 N N N -14.841 19.471 88.201 -2.582 1.351 3.980 O29 629 25 629 C30 C30 C 0 1 N N N -12.548 19.000 88.856 -0.619 0.614 5.185 C30 629 26 629 O31 O31 O 0 1 N N N -11.312 18.417 88.412 -1.426 0.229 6.300 O31 629 27 629 O64 O64 O 0 1 N N N -13.426 19.339 85.783 -0.058 2.224 2.915 O64 629 28 629 O13 O13 O 0 1 N N N -7.442 8.163 86.187 -1.961 -0.528 -7.929 O13 629 29 629 H7 H7 H 0 1 N N N -6.262 10.004 84.716 -0.054 1.208 -7.470 H7 629 30 629 H8 H8 H 0 1 N N N -7.323 12.142 83.986 1.206 1.410 -5.366 H8 629 31 629 H11 H11 H 0 1 N N N -9.960 8.857 86.688 -2.312 -2.012 -5.799 H11 629 32 629 H10 H10 H 0 1 N N N -11.086 10.838 85.695 -1.042 -1.807 -3.700 H10 629 33 629 H141 1H14 H 0 0 N N N -9.591 13.802 85.141 1.933 0.307 -3.332 H141 629 34 629 H142 2H14 H 0 0 N N N -9.479 13.351 83.496 0.993 -1.033 -2.635 H142 629 35 629 H15 H15 H 0 1 N N N -11.863 12.581 85.337 -0.788 0.559 -1.974 H15 629 36 629 H19 H19 H 0 1 N N N -11.012 14.879 85.694 0.025 -0.445 0.045 H19 629 37 629 H20 H20 H 0 1 N N N -12.972 16.916 84.532 1.778 1.386 1.520 H20 629 38 629 H23 H23 H 0 1 N N N -9.016 17.325 83.755 3.542 -2.086 0.379 H23 629 39 629 H161 1H16 H 0 0 N N N -12.835 11.941 83.242 1.077 2.537 -3.017 H161 629 40 629 H162 2H16 H 0 0 N N N -11.403 11.052 83.446 -0.301 2.090 -3.739 H162 629 41 629 H6 H6 H 0 1 N N N -11.389 17.898 86.695 1.172 -0.084 3.470 H6 629 42 629 H41 1H4 H 0 1 N N N -13.294 15.346 89.340 -0.009 -1.756 4.372 H41 629 43 629 H42 2H4 H 0 1 N N N -12.346 16.721 89.553 -0.983 -2.879 3.395 H42 629 44 629 H3 H3 H 0 1 N N N -14.815 17.338 89.639 -2.441 -1.281 4.590 H3 629 45 629 H1 H1 H 0 1 N N N -14.400 17.539 86.118 -1.181 0.899 1.795 H1 629 46 629 H28 H28 H 0 1 N N N -11.517 14.491 88.100 1.794 -2.118 2.927 H28 629 47 629 H32 H32 H 0 1 N N N -16.007 17.103 87.690 -3.003 -1.966 2.475 H32 629 48 629 H29 H29 H 0 1 N N N -14.531 20.285 87.823 -3.095 1.057 4.745 H29 629 49 629 H301 1H30 H 0 0 N N N -12.497 20.113 88.818 0.250 -0.040 5.123 H301 629 50 629 H302 2H30 H 0 0 N N N -12.680 18.859 89.954 -0.289 1.645 5.314 H302 629 51 629 H31 H31 H 0 1 N N N -10.554 18.736 88.887 -0.873 0.316 7.089 H31 629 52 629 H64 H64 H 0 1 N N N -14.213 19.867 85.843 0.391 2.484 2.100 H64 629 53 629 H13 H13 H 0 1 N N N -7.937 7.541 86.707 -1.478 -1.155 -8.485 H13 629 54 # # 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 629 C7 C8 DOUB Y N 1 629 C7 C12 SING Y N 2 629 C7 H7 SING N N 3 629 C8 C9 SING Y N 4 629 C8 H8 SING N N 5 629 C12 C11 DOUB Y N 6 629 C12 O13 SING N N 7 629 C11 C10 SING Y N 8 629 C11 H11 SING N N 9 629 C10 C9 DOUB Y N 10 629 C10 H10 SING N N 11 629 C9 C14 SING N N 12 629 C14 C15 SING N N 13 629 C14 H141 SING N N 14 629 C14 H142 SING N N 15 629 C15 C17 SING N N 16 629 C15 N16 SING N N 17 629 C15 H15 SING N N 18 629 C17 N19 SING N N 19 629 C17 O18 DOUB N N 20 629 N19 C20 SING N N 21 629 N19 H19 SING N N 22 629 C20 C21 SING N N 23 629 C20 C6 SING N N 24 629 C20 H20 SING N N 25 629 C21 O23 SING N N 26 629 C21 O22 DOUB N N 27 629 O23 H23 SING N N 28 629 N16 H161 SING N N 29 629 N16 H162 SING N N 30 629 C6 N5 SING N N 31 629 C6 C1 SING N N 32 629 C6 H6 SING N N 33 629 N5 C4 SING N N 34 629 N5 O28 SING N N 35 629 C4 C3 SING N N 36 629 C4 H41 SING N N 37 629 C4 H42 SING N N 38 629 C3 C2 SING N N 39 629 C3 O32 SING N N 40 629 C3 H3 SING N N 41 629 C2 C1 SING N N 42 629 C2 O29 SING N N 43 629 C2 C30 SING N N 44 629 C1 O64 SING N N 45 629 C1 H1 SING N N 46 629 O28 H28 SING N N 47 629 O32 H32 SING N N 48 629 O29 H29 SING N N 49 629 C30 O31 SING N N 50 629 C30 H301 SING N N 51 629 C30 H302 SING N N 52 629 O31 H31 SING N N 53 629 O64 H64 SING N N 54 629 O13 H13 SING N N 55 # # 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 629 SMILES ACDLabs 10.04 "O=C(O)C(NC(=O)C(N)Cc1ccc(O)cc1)C2N(O)CC(O)C(O)(C2O)CO" 629 SMILES_CANONICAL CACTVS 3.341 "N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@H]2[C@H](O)[C@](O)(CO)[C@@H](O)CN2O)C(O)=O" 629 SMILES CACTVS 3.341 "N[CH](Cc1ccc(O)cc1)C(=O)N[CH]([CH]2[CH](O)[C](O)(CO)[CH](O)CN2O)C(O)=O" 629 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C[C@@H](C(=O)N[C@@H]([C@H]2[C@@H]([C@@]([C@H](C[N@@]2O)O)(CO)O)O)C(=O)O)N)O" 629 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CC(C(=O)NC(C2C(C(C(CN2O)O)(CO)O)O)C(=O)O)N)O" 629 InChI InChI 1.03 "InChI=1S/C17H25N3O9/c18-10(5-8-1-3-9(22)4-2-8)15(25)19-12(16(26)27)13-14(24)17(28,7-21)11(23)6-20(13)29/h1-4,10-14,21-24,28-29H,5-7,18H2,(H,19,25)(H,26,27)/t10-,11-,12-,13-,14-,17-/m0/s1" 629 InChIKey InChI 1.03 YNVYTCBBBGXDHW-NCBDHNCWSA-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 629 "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-[(2S,3S,4S,5S)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)piperidin-2-yl](L-tyrosylamino)ethanoic acid" 629 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-[(1S,2S,3S,4S,5S)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)piperidin-2-yl]ethanoic 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 629 "Create component" 2001-07-05 RCSB 629 "Modify descriptor" 2011-06-04 RCSB 629 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 629 _pdbx_chem_comp_synonyms.name SB-239629 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##