data_KI2
# 
_chem_comp.id                                    KI2 
_chem_comp.name                                  "3-BENZYLOXYCARBONYLAMINO-2-HYDROXY-4-PHENYL-BUTYRIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H19 N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-12-23 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        329.347 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KI2 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1NH0 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              N 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
KI2 O1   O1   O 0 1 N N N N N N 7.765  -11.946 72.494 -2.435 -3.775 1.555  O1   KI2 1  
KI2 C2   C2   C 0 1 Y N N N N N 4.673  -14.852 74.956 -2.918 -6.422 5.694  C2   KI2 2  
KI2 C3   C3   C 0 1 Y N N N N N 4.291  -14.189 73.786 -2.545 -7.076 4.520  C3   KI2 3  
KI2 C4   C4   C 0 1 Y N N N N N 4.988  -13.102 73.298 -2.762 -6.467 3.284  C4   KI2 4  
KI2 C5   C5   C 0 1 Y N N N N N 6.120  -12.619 73.984 -3.352 -5.209 3.230  C5   KI2 5  
KI2 C6   C6   C 0 1 Y N N N N N 6.456  -13.320 75.145 -3.726 -4.551 4.396  C6   KI2 6  
KI2 C7   C7   C 0 1 Y N N N N N 5.783  -14.410 75.656 -3.509 -5.160 5.633  C7   KI2 7  
KI2 C8   C8   C 0 1 N N N N N N 8.833  -11.257 72.090 -2.500 -3.114 0.360  C8   KI2 8  
KI2 O9   O9   O 0 1 N N N N N N 9.212  -10.197 72.556 -3.458 -3.151 -0.405 O9   KI2 9  
KI2 N10  N10  N 0 1 N N N N N N 9.492  -11.930 71.105 -1.335 -2.412 0.162  N10  KI2 10 
KI2 C11  C11  C 0 1 N N S N N N 10.649 -11.471 70.426 -1.079 -1.600 -1.015 C11  KI2 11 
KI2 C12  C12  C 0 1 N N N N N N 11.830 -12.419 70.730 -0.927 -0.129 -0.574 C12  KI2 12 
KI2 C13  C13  C 0 1 Y N N N N N 13.137 -12.074 70.093 -2.213 0.553  -0.181 C13  KI2 13 
KI2 C14  C14  C 0 1 Y N N N N N 13.899 -13.041 69.408 -2.952 1.220  -1.147 C14  KI2 14 
KI2 C15  C15  C 0 1 Y N N N N N 15.109 -12.703 68.832 -4.142 1.852  -0.783 C15  KI2 15 
KI2 C16  C16  C 0 1 Y N N N N N 15.637 -11.439 68.896 -4.578 1.809  0.541  C16  KI2 16 
KI2 C17  C17  C 0 1 Y N N N N N 14.876 -10.490 69.534 -3.824 1.134  1.502  C17  KI2 17 
KI2 C18  C18  C 0 1 Y N N N N N 13.650 -10.790 70.118 -2.635 0.503  1.139  C18  KI2 18 
KI2 C19  C19  C 0 1 N N N N N N 6.925  -11.424 73.499 -3.585 -4.554 1.900  C19  KI2 19 
KI2 C21  C21  C 0 1 N N R N N N 10.350 -11.432 68.907 0.127  -2.198 -1.764 C21  KI2 20 
KI2 O22  O22  O 0 1 N N N N N N 9.735  -12.648 68.538 1.308  -2.038 -0.990 O22  KI2 21 
KI2 C    C    C 0 1 N N N N N N 9.454  -10.203 68.621 -0.036 -3.672 -2.088 C    KI2 22 
KI2 O    O    O 0 1 N N N N N N 9.992  -9.110  68.566 0.686  -4.564 -1.661 O    KI2 23 
KI2 OXT  OXT  O 0 1 N N N N N N ?      ?       ?      -1.060 -3.904 -2.948 OXT  KI2 24 
KI2 H2   H2   H 0 1 N N N N N N 4.101  -15.720 75.325 -2.749 -6.896 6.657  H2   KI2 25 
KI2 H3   H3   H 0 1 N N N N N N 3.406  -14.537 73.227 -2.085 -8.059 4.568  H3   KI2 26 
KI2 H4   H4   H 0 1 N N N N N N 4.643  -12.623 72.366 -2.468 -6.984 2.374  H4   KI2 27 
KI2 H6   H6   H 0 1 N N N N N N 7.338  -12.980 75.713 -4.187 -3.568 4.358  H6   KI2 28 
KI2 H7   H7   H 0 1 N N N N N N 6.117  -14.906 76.583 -3.800 -4.651 6.547  H7   KI2 29 
KI2 H10  H10  H 0 1 N N N N N N 9.093  -12.836 70.860 -0.617 -2.464 0.873  H10  KI2 30 
KI2 H11  H11  H 0 1 N N N N N N 10.924 -10.446 70.769 -1.984 -1.701 -1.624 H11  KI2 31 
KI2 H121 1H12 H 0 0 N N N N N N 11.549 -13.466 70.469 -0.489 0.452  -1.399 H121 KI2 32 
KI2 H122 2H12 H 0 0 N N N N N N 11.962 -12.514 71.833 -0.193 -0.052 0.239  H122 KI2 33 
KI2 H14  H14  H 0 1 N N N N N N 13.542 -14.081 69.321 -2.620 1.259  -2.181 H14  KI2 34 
KI2 H15  H15  H 0 1 N N N N N N 15.681 -13.479 68.296 -4.729 2.377  -1.531 H15  KI2 35 
KI2 H16  H16  H 0 1 N N N N N N 16.620 -11.199 68.458 -5.504 2.300  0.824  H16  KI2 36 
KI2 H17  H17  H 0 1 N N N N N N 15.261 -9.457  69.579 -4.164 1.101  2.533  H17  KI2 37 
KI2 H18  H18  H 0 1 N N N N N N 13.071 -9.991  70.612 -2.054 -0.020 1.894  H18  KI2 38 
KI2 H191 1H19 H 0 0 N N N N N N 6.302  -10.561 73.168 -3.757 -5.303 1.120  H191 KI2 39 
KI2 H192 2H19 H 0 0 N N N N N N 7.468  -10.883 74.309 -4.464 -3.901 1.939  H192 KI2 40 
KI2 H21  H21  H 0 1 N N N N N N 11.280 -11.327 68.302 0.292  -1.674 -2.714 H21  KI2 41 
KI2 H22  H22  H 0 1 N N N N N N 9.552  -12.624 67.606 1.213  -1.203 -0.503 H22  KI2 42 
KI2 HXT  HXT  H 0 1 N N N N N N -0.550 0.754   -0.176 -1.185 -4.841 -3.208 HXT  KI2 43 
# 
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 
KI2 O1  C8   SING N N 1  
KI2 O1  C19  SING N N 2  
KI2 C2  C3   DOUB Y N 3  
KI2 C2  C7   SING Y N 4  
KI2 C2  H2   SING N N 5  
KI2 C3  C4   SING Y N 6  
KI2 C3  H3   SING N N 7  
KI2 C4  C5   DOUB Y N 8  
KI2 C4  H4   SING N N 9  
KI2 C5  C6   SING Y N 10 
KI2 C5  C19  SING N N 11 
KI2 C6  C7   DOUB Y N 12 
KI2 C6  H6   SING N N 13 
KI2 C7  H7   SING N N 14 
KI2 C8  O9   DOUB N N 15 
KI2 C8  N10  SING N N 16 
KI2 N10 C11  SING N N 17 
KI2 N10 H10  SING N N 18 
KI2 C11 C12  SING N N 19 
KI2 C11 C21  SING N N 20 
KI2 C11 H11  SING N N 21 
KI2 C12 C13  SING N N 22 
KI2 C12 H121 SING N N 23 
KI2 C12 H122 SING N N 24 
KI2 C13 C14  DOUB Y N 25 
KI2 C13 C18  SING Y N 26 
KI2 C14 C15  SING Y N 27 
KI2 C14 H14  SING N N 28 
KI2 C15 C16  DOUB Y N 29 
KI2 C15 H15  SING N N 30 
KI2 C16 C17  SING Y N 31 
KI2 C16 H16  SING N N 32 
KI2 C17 C18  DOUB Y N 33 
KI2 C17 H17  SING N N 34 
KI2 C18 H18  SING N N 35 
KI2 C19 H191 SING N N 36 
KI2 C19 H192 SING N N 37 
KI2 C21 O22  SING N N 38 
KI2 C21 C    SING N N 39 
KI2 C21 H21  SING N N 40 
KI2 O22 H22  SING N N 41 
KI2 C   O    DOUB N N 42 
KI2 C   OXT  SING N N 43 
KI2 OXT HXT  SING N N 44 
# 
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 
KI2 SMILES           ACDLabs              10.04 "O=C(O)C(O)C(NC(=O)OCc1ccccc1)Cc2ccccc2"                                                                                                             
KI2 SMILES_CANONICAL CACTVS               3.341 "O[C@H]([C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)C(O)=O"                                                                                                     
KI2 SMILES           CACTVS               3.341 "O[CH]([CH](Cc1ccccc1)NC(=O)OCc2ccccc2)C(O)=O"                                                                                                       
KI2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C[C@@H]([C@H](C(=O)O)O)NC(=O)OCc2ccccc2"                                                                                                  
KI2 SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CC(C(C(=O)O)O)NC(=O)OCc2ccccc2"                                                                                                           
KI2 InChI            InChI                1.03  "InChI=1S/C18H19NO5/c20-16(17(21)22)15(11-13-7-3-1-4-8-13)19-18(23)24-12-14-9-5-2-6-10-14/h1-10,15-16,20H,11-12H2,(H,19,23)(H,21,22)/t15-,16+/m0/s1" 
KI2 InChIKey         InChI                1.03  JXJYTERRLRAUSF-JKSUJKDBSA-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 
KI2 "SYSTEMATIC NAME" ACDLabs              10.04 "(2R,3S)-3-{[(benzyloxy)carbonyl]amino}-2-hydroxy-4-phenylbutanoic acid" 
KI2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S)-2-hydroxy-4-phenyl-3-phenylmethoxycarbonylamino-butanoic 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 
KI2 "Create component"  2002-12-23 RCSB 
KI2 "Modify descriptor" 2011-06-04 RCSB 
KI2 "Modify PCM"        2024-09-27 PDBE 
# 
