data_K7I # _chem_comp.id K7I _chem_comp.name "L-alanyl-N-[(1S,2R)-1-benzyl-2-hydroxypropyl]-L-alaninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H25 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "ALA-ALA-PHE-CHLOROMETHYL KETONE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-11-12 _chem_comp.pdbx_modified_date 2020-06-17 _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 307.388 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K7I _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2QXG _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 K7I CAK CAK C 0 1 Y N N -4.531 -3.393 40.965 -2.695 -1.803 1.085 CAK K7I 1 K7I CAI CAI C 0 1 Y N N -4.081 -3.301 42.308 -2.632 -3.157 0.813 CAI K7I 2 K7I CAH CAH C 0 1 Y N N -4.937 -3.684 43.371 -3.142 -3.648 -0.374 CAH K7I 3 K7I CAJ CAJ C 0 1 Y N N -6.266 -4.109 43.098 -3.717 -2.786 -1.288 CAJ K7I 4 K7I CAL CAL C 0 1 Y N N -6.735 -4.164 41.756 -3.781 -1.432 -1.016 CAL K7I 5 K7I CAR CAR C 0 1 Y N N -5.850 -3.850 40.666 -3.269 -0.941 0.170 CAR K7I 6 K7I CAM CAM C 0 1 N N N -6.248 -4.071 39.223 -3.338 0.535 0.466 CAM K7I 7 K7I CAV CAV C 0 1 N N S -7.174 -5.277 38.966 -2.078 1.222 -0.063 CAV K7I 8 K7I OAG OAG O 0 1 N N N -8.911 -4.257 37.776 -3.342 3.211 -0.593 OAG K7I 9 K7I NAO NAO N 0 1 N N N -6.409 -6.524 39.054 -0.910 0.733 0.674 NAO K7I 10 K7I CAQ CAQ C 0 1 N N N -6.773 -7.517 39.867 0.312 0.775 0.106 CAQ K7I 11 K7I OAF OAF O 0 1 N N N -7.925 -7.644 40.299 0.444 1.217 -1.016 OAF K7I 12 K7I CAU CAU C 0 1 N N S -5.638 -8.328 40.475 1.513 0.272 0.864 CAU K7I 13 K7I CAC CAC C 0 1 N N N -5.823 -9.821 40.179 1.678 1.079 2.153 CAC K7I 14 K7I NAN NAN N 0 1 N N N -5.717 -8.037 41.907 2.712 0.425 0.036 NAN K7I 15 K7I C C C 0 1 N N N -4.697 -8.153 42.753 3.781 -0.369 0.244 C K7I 16 K7I O O O 0 1 N N N -4.021 -7.180 43.085 3.750 -1.211 1.117 O K7I 17 K7I CA CA C 0 1 N N S -4.655 -9.433 43.592 5.014 -0.212 -0.608 CA K7I 18 K7I CB CB C 0 1 N N N -5.946 -9.579 44.399 4.655 -0.453 -2.075 CB K7I 19 K7I N N N 0 1 N N N -3.513 -9.417 44.500 6.029 -1.187 -0.185 N K7I 20 K7I CAT CAT C 0 1 N N R -7.923 -5.084 37.619 -2.203 2.735 0.126 CAT K7I 21 K7I CAB CAB C 0 1 N N N -8.448 -6.433 37.046 -0.942 3.421 -0.403 CAB K7I 22 K7I HAK HAK H 0 1 N N N -3.868 -3.114 40.160 -2.300 -1.420 2.014 HAK K7I 23 K7I HAI HAI H 0 1 N N N -3.086 -2.939 42.520 -2.183 -3.831 1.528 HAI K7I 24 K7I HAH HAH H 0 1 N N N -4.579 -3.653 44.390 -3.092 -4.706 -0.586 HAH K7I 25 K7I HAJ HAJ H 0 1 N N N -6.920 -4.390 43.910 -4.115 -3.170 -2.216 HAJ K7I 26 K7I HAL HAL H 0 1 N N N -7.759 -4.442 41.555 -4.230 -0.758 -1.731 HAL K7I 27 K7I HAM HAM H 0 1 N N N -6.778 -3.169 38.884 -4.216 0.962 -0.019 HAM K7I 28 K7I HAMA HAMA H 0 0 N N N -5.316 -4.281 38.678 -3.409 0.687 1.543 HAMA K7I 29 K7I HAV HAV H 0 1 N N N -7.950 -5.344 39.743 -1.959 0.996 -1.123 HAV K7I 30 K7I HOAG HOAG H 0 0 N N N -9.012 -4.055 38.699 -3.305 3.045 -1.545 HOAG K7I 31 K7I HNAO HNAO H 0 0 N N N -5.591 -6.634 38.489 -1.015 0.379 1.571 HNAO K7I 32 K7I HAU HAU H 0 1 N N N -4.652 -8.069 40.062 1.373 -0.781 1.110 HAU K7I 33 K7I HAC HAC H 0 1 N N N -5.867 -9.977 39.091 2.547 0.716 2.701 HAC K7I 34 K7I HACA HACA H 0 0 N N N -4.976 -10.385 40.596 1.817 2.132 1.907 HACA K7I 35 K7I HACB HACB H 0 0 N N N -6.759 -10.172 40.638 0.786 0.965 2.769 HACB K7I 36 K7I HNAN HNAN H 0 0 N N N -6.596 -7.731 42.274 2.737 1.098 -0.663 HNAN K7I 37 K7I HA HA H 0 1 N N N -4.554 -10.288 42.907 5.410 0.797 -0.492 HA K7I 38 K7I HB HB H 0 1 N N N -5.706 -9.614 45.472 3.902 0.270 -2.388 HB K7I 39 K7I HBA HBA H 0 1 N N N -6.603 -8.720 44.198 5.547 -0.340 -2.691 HBA K7I 40 K7I HBB HBB H 0 1 N N N -6.457 -10.508 44.107 4.260 -1.463 -2.191 HBB K7I 41 K7I HN HN H 0 1 N N N -2.665 -9.413 43.970 5.664 -2.127 -0.222 HN K7I 42 K7I HNA HNA H 0 1 N N N -3.553 -8.597 45.071 6.866 -1.101 -0.742 HNA K7I 43 K7I HAT HAT H 0 1 N N N -7.204 -4.672 36.896 -2.322 2.960 1.186 HAT K7I 44 K7I HAB HAB H 0 1 N N N -8.572 -6.346 35.956 -0.824 3.196 -1.463 HAB K7I 45 K7I HABA HABA H 0 0 N N N -7.726 -7.232 37.270 -1.032 4.499 -0.269 HABA K7I 46 K7I HABB HABB H 0 0 N N N -9.417 -6.674 37.507 -0.073 3.057 0.145 HABB K7I 47 # # 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 K7I CAK CAI DOUB Y N 1 K7I CAK CAR SING Y N 2 K7I CAI CAH SING Y N 3 K7I CAH CAJ DOUB Y N 4 K7I CAJ CAL SING Y N 5 K7I CAL CAR DOUB Y N 6 K7I CAR CAM SING N N 7 K7I CAM CAV SING N N 8 K7I CAV NAO SING N N 9 K7I CAV CAT SING N N 10 K7I OAG CAT SING N N 11 K7I NAO CAQ SING N N 12 K7I CAQ OAF DOUB N N 13 K7I CAQ CAU SING N N 14 K7I CAU CAC SING N N 15 K7I CAU NAN SING N N 16 K7I NAN C SING N N 17 K7I C O DOUB N N 18 K7I C CA SING N N 19 K7I CA CB SING N N 20 K7I CA N SING N N 21 K7I CAT CAB SING N N 22 K7I CAK HAK SING N N 23 K7I CAI HAI SING N N 24 K7I CAH HAH SING N N 25 K7I CAJ HAJ SING N N 26 K7I CAL HAL SING N N 27 K7I CAM HAM SING N N 28 K7I CAM HAMA SING N N 29 K7I CAV HAV SING N N 30 K7I OAG HOAG SING N N 31 K7I NAO HNAO SING N N 32 K7I CAU HAU SING N N 33 K7I CAC HAC SING N N 34 K7I CAC HACA SING N N 35 K7I CAC HACB SING N N 36 K7I NAN HNAN SING N N 37 K7I CA HA SING N N 38 K7I CB HB SING N N 39 K7I CB HBA SING N N 40 K7I CB HBB SING N N 41 K7I N HN SING N N 42 K7I N HNA SING N N 43 K7I CAT HAT SING N N 44 K7I CAB HAB SING N N 45 K7I CAB HABA SING N N 46 K7I CAB HABB SING N N 47 # # 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 K7I SMILES ACDLabs 10.04 "O=C(NC(C(=O)NC(Cc1ccccc1)C(O)C)C)C(N)C" K7I SMILES_CANONICAL CACTVS 3.341 "C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](C)O" K7I SMILES CACTVS 3.341 "C[CH](N)C(=O)N[CH](C)C(=O)N[CH](Cc1ccccc1)[CH](C)O" K7I SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)N)O" K7I SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(C)N)O" K7I InChI InChI 1.03 "InChI=1S/C16H25N3O3/c1-10(17)15(21)18-11(2)16(22)19-14(12(3)20)9-13-7-5-4-6-8-13/h4-8,10-12,14,20H,9,17H2,1-3H3,(H,18,21)(H,19,22)/t10-,11-,12+,14-/m0/s1" K7I InChIKey InChI 1.03 CPAOOGAUUDSJCS-FMSGJZPZSA-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 K7I "SYSTEMATIC NAME" ACDLabs 10.04 "L-alanyl-N-[(1S,2R)-1-benzyl-2-hydroxypropyl]-L-alaninamide" K7I "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-[(2S,3R)-3-hydroxy-1-phenyl-butan-2-yl]propanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K7I "Create component" 2007-11-12 RCSB K7I "Modify aromatic_flag" 2011-06-04 RCSB K7I "Modify descriptor" 2011-06-04 RCSB K7I "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id K7I _pdbx_chem_comp_synonyms.name "ALA-ALA-PHE-CHLOROMETHYL KETONE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##