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 2011-06-04 _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 # 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 KI2 O1 O1 O 0 1 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 4.673 -14.852 74.956 -2.918 -6.422 5.694 C2 KI2 2 KI2 C3 C3 C 0 1 Y 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 4.988 -13.102 73.298 -2.762 -6.467 3.284 C4 KI2 4 KI2 C5 C5 C 0 1 Y 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 6.456 -13.320 75.145 -3.726 -4.551 4.396 C6 KI2 6 KI2 C7 C7 C 0 1 Y 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 8.833 -11.257 72.090 -2.500 -3.114 0.360 C8 KI2 8 KI2 O9 O9 O 0 1 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 9.492 -11.930 71.105 -1.335 -2.412 0.162 N10 KI2 10 KI2 C11 C11 C 0 1 N N S 10.649 -11.471 70.426 -1.079 -1.600 -1.015 C11 KI2 11 KI2 C12 C12 C 0 1 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 13.137 -12.074 70.093 -2.213 0.553 -0.181 C13 KI2 13 KI2 C14 C14 C 0 1 Y 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 15.109 -12.703 68.832 -4.142 1.852 -0.783 C15 KI2 15 KI2 C16 C16 C 0 1 Y 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 14.876 -10.490 69.534 -3.824 1.134 1.502 C17 KI2 17 KI2 C18 C18 C 0 1 Y 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 6.925 -11.424 73.499 -3.585 -4.554 1.900 C19 KI2 19 KI2 C21 C21 C 0 1 N N R 10.350 -11.432 68.907 0.127 -2.198 -1.764 C21 KI2 20 KI2 O22 O22 O 0 1 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 9.454 -10.203 68.621 -0.036 -3.672 -2.088 C KI2 22 KI2 O O O 0 1 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 ? ? ? -1.060 -3.904 -2.948 OXT KI2 24 KI2 H2 H2 H 0 1 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 3.406 -14.537 73.227 -2.085 -8.059 4.568 H3 KI2 26 KI2 H4 H4 H 0 1 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 7.338 -12.980 75.713 -4.187 -3.568 4.358 H6 KI2 28 KI2 H7 H7 H 0 1 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 9.093 -12.836 70.860 -0.617 -2.464 0.873 H10 KI2 30 KI2 H11 H11 H 0 1 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 11.549 -13.466 70.469 -0.489 0.452 -1.399 H121 KI2 32 KI2 H122 2H12 H 0 0 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 13.542 -14.081 69.321 -2.620 1.259 -2.181 H14 KI2 34 KI2 H15 H15 H 0 1 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 16.620 -11.199 68.458 -5.504 2.300 0.824 H16 KI2 36 KI2 H17 H17 H 0 1 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 13.071 -9.991 70.612 -2.054 -0.020 1.894 H18 KI2 38 KI2 H191 1H19 H 0 0 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 7.468 -10.883 74.309 -4.464 -3.901 1.939 H192 KI2 40 KI2 H21 H21 H 0 1 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 9.552 -12.624 67.606 1.213 -1.203 -0.503 H22 KI2 42 KI2 HXT HXT H 0 1 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 #