data_HIN # _chem_comp.id HIN _chem_comp.name "(2S) N-ACETYL-L-ALANYL-ALPHAL-PHENYLALANYL-CHLOROETHYLKETONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H21 Cl N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 324.803 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HIN _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 2GMT _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 HIN C1 C1 C 0 1 N N N 35.365 74.787 83.910 3.585 -4.496 1.725 C1 HIN 1 HIN C2 C2 C 0 1 N N N 36.490 74.319 84.893 2.567 -3.884 0.774 C2 HIN 2 HIN C3 C3 C 0 1 N N N 35.937 73.657 86.135 2.237 -2.428 1.075 C3 HIN 3 HIN C4 C4 C 0 1 N N S 35.717 74.527 87.331 1.284 -1.742 0.103 C4 HIN 4 HIN N5 N5 N 0 1 N N N 34.632 73.939 88.049 0.486 -0.846 0.902 N5 HIN 5 HIN C6 C6 C 0 1 N N N 33.386 74.388 88.012 -0.890 -0.985 1.040 C6 HIN 6 HIN C7 C7 C 0 1 N N S 32.503 73.499 88.875 -1.483 0.061 1.975 C7 HIN 7 HIN N8 N8 N 0 1 N N N 31.074 73.711 88.753 -2.813 0.363 1.517 N8 HIN 8 HIN C9 C9 C 0 1 N N N 30.203 72.957 89.424 -3.090 1.332 0.567 C9 HIN 9 HIN C10 C10 C 0 1 N N N 28.697 73.285 89.253 -4.540 1.474 0.241 C10 HIN 10 HIN C11 C11 C 0 1 N N N 32.959 72.040 88.777 -1.492 -0.436 3.412 C11 HIN 11 HIN C12 C12 C 0 1 N N N 36.932 74.363 88.248 2.036 -0.976 -0.987 C12 HIN 12 HIN "C1'" "C1'" C 0 1 Y N N 36.899 75.396 89.312 1.169 -0.627 -2.171 "C1'" HIN 13 HIN "C2'" "C2'" C 0 1 Y N N 36.623 76.712 88.929 1.077 -1.514 -3.232 "C2'" HIN 14 HIN "C3'" "C3'" C 0 1 Y N N 36.621 77.718 89.898 0.274 -1.191 -4.326 "C3'" HIN 15 HIN "C4'" "C4'" C 0 1 Y N N 36.889 77.392 91.240 -0.426 0.015 -4.346 "C4'" HIN 16 HIN "C5'" "C5'" C 0 1 Y N N 37.068 76.087 91.645 -0.324 0.899 -3.271 "C5'" HIN 17 HIN "C6'" "C6'" C 0 1 Y N N 37.107 75.092 90.664 0.479 0.576 -2.177 "C6'" HIN 18 HIN O3 O3 O 0 1 N N N 35.873 72.424 86.266 2.725 -1.827 2.033 O3 HIN 19 HIN O6 O6 O 0 1 N N N 32.983 75.384 87.353 -1.561 -1.868 0.509 O6 HIN 20 HIN O9 O9 O 0 1 N N N 30.535 72.007 90.141 -2.271 2.046 0.000 O9 HIN 21 HIN CL CL CL 0 0 N N N ? ? ? 3.935 -6.189 1.298 CL HIN 22 HIN H11 1H1 H 0 1 N N N 34.478 75.116 84.501 3.237 -4.477 2.762 H11 HIN 23 HIN H12 2H1 H 0 1 N N N 35.673 75.747 83.435 4.531 -3.948 1.669 H12 HIN 24 HIN H21 1H2 H 0 1 N N N 37.222 73.655 84.377 1.641 -4.469 0.785 H21 HIN 25 HIN H22 2H2 H 0 1 N N N 37.168 75.163 85.157 2.971 -3.912 -0.244 H22 HIN 26 HIN H4 H4 H 0 1 N N N 35.542 75.589 87.039 0.595 -2.481 -0.319 H4 HIN 27 HIN HN5 HN5 H 0 1 N N N 34.759 73.120 88.644 0.952 -0.060 1.348 HN5 HIN 28 HIN H7 H7 H 0 1 N N N 32.661 73.826 89.929 -0.904 0.988 1.900 H7 HIN 29 HIN HN8 HN8 H 0 1 N N N 30.658 74.430 88.162 -3.591 -0.163 1.911 HN8 HIN 30 HIN H101 1H10 H 0 0 N N N 27.968 72.654 89.814 -4.919 2.489 0.442 H101 HIN 31 HIN H102 2H10 H 0 0 N N N 28.522 74.358 89.498 -4.751 1.290 -0.825 H102 HIN 32 HIN H103 3H10 H 0 0 N N N 28.437 73.274 88.168 -5.215 0.799 0.791 H103 HIN 33 HIN H111 1H11 H 0 0 N N N 32.311 71.388 89.409 -2.059 -1.370 3.505 H111 HIN 34 HIN H112 2H11 H 0 0 N N N 32.997 71.686 87.720 -0.476 -0.629 3.772 H112 HIN 35 HIN H113 3H11 H 0 0 N N N 34.038 71.924 89.029 -1.955 0.301 4.077 H113 HIN 36 HIN H121 1H12 H 0 0 N N N 37.006 73.332 88.666 2.481 -0.061 -0.573 H121 HIN 37 HIN H122 2H12 H 0 0 N N N 37.891 74.375 87.680 2.885 -1.573 -1.346 H122 HIN 38 HIN "H2'" "H2'" H 0 1 N N N 36.409 76.953 87.874 1.618 -2.456 -3.225 "H2'" HIN 39 HIN "H3'" "H3'" H 0 1 N N N 36.409 78.760 89.606 0.195 -1.879 -5.163 "H3'" HIN 40 HIN "H4'" "H4'" H 0 1 N N N 36.961 78.187 92.001 -1.050 0.266 -5.198 "H4'" HIN 41 HIN "H5'" "H5'" H 0 1 N N N 37.176 75.847 92.716 -0.869 1.838 -3.287 "H5'" HIN 42 HIN "H6'" "H6'" H 0 1 N N N 37.305 74.048 90.962 0.552 1.270 -1.344 "H6'" HIN 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 HIN C1 C2 SING N N 1 HIN C1 CL SING N N 2 HIN C1 H11 SING N N 3 HIN C1 H12 SING N N 4 HIN C2 C3 SING N N 5 HIN C2 H21 SING N N 6 HIN C2 H22 SING N N 7 HIN C3 C4 SING N N 8 HIN C3 O3 DOUB N N 9 HIN C4 N5 SING N N 10 HIN C4 C12 SING N N 11 HIN C4 H4 SING N N 12 HIN N5 C6 SING N N 13 HIN N5 HN5 SING N N 14 HIN C6 C7 SING N N 15 HIN C6 O6 DOUB N N 16 HIN C7 N8 SING N N 17 HIN C7 C11 SING N N 18 HIN C7 H7 SING N N 19 HIN N8 C9 SING N N 20 HIN N8 HN8 SING N N 21 HIN C9 C10 SING N N 22 HIN C9 O9 DOUB N N 23 HIN C10 H101 SING N N 24 HIN C10 H102 SING N N 25 HIN C10 H103 SING N N 26 HIN C11 H111 SING N N 27 HIN C11 H112 SING N N 28 HIN C11 H113 SING N N 29 HIN C12 "C1'" SING N N 30 HIN C12 H121 SING N N 31 HIN C12 H122 SING N N 32 HIN "C1'" "C2'" DOUB Y N 33 HIN "C1'" "C6'" SING Y N 34 HIN "C2'" "C3'" SING Y N 35 HIN "C2'" "H2'" SING N N 36 HIN "C3'" "C4'" DOUB Y N 37 HIN "C3'" "H3'" SING N N 38 HIN "C4'" "C5'" SING Y N 39 HIN "C4'" "H4'" SING N N 40 HIN "C5'" "C6'" DOUB Y N 41 HIN "C5'" "H5'" SING N N 42 HIN "C6'" "H6'" SING N N 43 # 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 HIN SMILES ACDLabs 10.04 "ClCCC(=O)C(NC(=O)C(NC(=O)C)C)Cc1ccccc1" HIN SMILES_CANONICAL CACTVS 3.341 "C[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)CCCl" HIN SMILES CACTVS 3.341 "C[CH](NC(C)=O)C(=O)N[CH](Cc1ccccc1)C(=O)CCCl" HIN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)CCCl)NC(=O)C" HIN SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(=O)NC(Cc1ccccc1)C(=O)CCCl)NC(=O)C" HIN InChI InChI 1.03 "InChI=1S/C16H21ClN2O3/c1-11(18-12(2)20)16(22)19-14(15(21)8-9-17)10-13-6-4-3-5-7-13/h3-7,11,14H,8-10H2,1-2H3,(H,18,20)(H,19,22)/t11-,14-/m0/s1" HIN InChIKey InChI 1.03 WABWAIGLGFELMI-FZMZJTMJSA-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 HIN "SYSTEMATIC NAME" ACDLabs 10.04 "N~2~-acetyl-N-[(1S)-1-benzyl-4-chloro-2-oxobutyl]-L-alaninamide" HIN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-acetamido-N-[(2S)-5-chloro-3-oxo-1-phenyl-pentan-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 HIN "Create component" 1999-07-08 RCSB HIN "Modify descriptor" 2011-06-04 RCSB #