data_0QI # _chem_comp.id 0QI _chem_comp.name "O-methyl-N-[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]-L-tyrosine" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H25 N O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-11-10 _chem_comp.pdbx_modified_date 2011-07-13 _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 339.450 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0QI _chem_comp.pdbx_model_coordinates_details "not provided" _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 1ATL _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 0QI C1 C1 C 0 1 N N N -2.897 23.689 47.603 1.207 -0.862 0.448 C1 0QI 1 0QI O1 O1 O 0 1 N N N -2.120 24.384 48.273 1.247 -1.304 1.577 O1 0QI 2 0QI C2 C2 C 0 1 N N S -2.954 22.157 47.744 2.245 0.129 -0.012 C2 0QI 3 0QI CH C3 C 0 1 N N N -1.561 21.541 47.897 1.559 1.433 -0.422 CH 0QI 4 0QI S S1 S 0 1 N N N -0.594 21.425 46.361 2.681 2.404 -1.466 S 0QI 5 0QI C3 C4 C 0 1 N N N -3.788 21.784 48.978 3.226 0.406 1.130 C3 0QI 6 0QI C4 C5 C 0 1 N N N -5.115 22.533 49.211 4.361 1.297 0.622 C4 0QI 7 0QI CM C6 C 0 1 N N N -5.687 22.163 50.584 5.299 1.638 1.781 CM 0QI 8 0QI C5 C7 C 0 1 N N N -6.126 22.229 48.099 5.142 0.558 -0.467 C5 0QI 9 0QI N N1 N 0 1 N N N -3.781 24.202 46.759 0.237 -1.263 -0.398 N 0QI 10 0QI CA C8 C 0 1 N N S -3.903 25.628 46.508 -0.769 -2.230 0.047 CA 0QI 11 0QI C C9 C 0 1 N N N -5.129 25.899 45.622 -0.235 -3.628 -0.134 C 0QI 12 0QI O O3 O 0 1 N N N -5.656 27.022 45.604 0.872 -3.798 -0.587 O 0QI 13 0QI CB C10 C 0 1 N N N -2.598 26.175 45.903 -2.043 -2.060 -0.784 CB 0QI 14 0QI CG C11 C 0 1 Y N N -2.056 25.446 44.690 -2.644 -0.706 -0.509 CG 0QI 15 0QI CD1 C12 C 0 1 Y N N -2.683 24.312 44.191 -2.274 0.382 -1.277 CD1 0QI 16 0QI CD2 C13 C 0 1 Y N N -0.926 25.920 44.022 -3.569 -0.555 0.508 CD2 0QI 17 0QI CE1 C14 C 0 1 Y N N -2.212 23.672 43.065 -2.824 1.625 -1.027 CE1 0QI 18 0QI CE2 C15 C 0 1 Y N N -0.447 25.292 42.896 -4.122 0.686 0.761 CE2 0QI 19 0QI CZ C16 C 0 1 Y N N -1.094 24.160 42.418 -3.748 1.780 -0.004 CZ 0QI 20 0QI OH O4 O 0 1 N N N -0.640 23.497 41.291 -4.290 3.002 0.244 OH 0QI 21 0QI OXT O5 O 0 1 N Y N -5.614 24.933 45.003 -0.990 -4.684 0.209 OXT 0QI 22 0QI C6 C17 C 0 1 N N N -1.170 23.288 39.981 -5.234 3.087 1.312 C6 0QI 23 0QI H2 H2 H 0 1 N N N -3.411 21.761 46.825 2.786 -0.281 -0.864 H2 0QI 24 0QI HH1 H3 H 0 1 N N N -0.995 22.169 48.600 0.650 1.206 -0.979 HH1 0QI 25 0QI HH2 H4 H 0 1 N N N -1.689 20.521 48.288 1.304 2.006 0.469 HH2 0QI 26 0QI HS H5 H 0 1 N N N 0.511 20.881 46.777 1.957 3.503 -1.747 HS 0QI 27 0QI H31 H6 H 0 1 N N N -4.040 20.718 48.878 2.704 0.910 1.943 H31 0QI 28 0QI H32 H7 H 0 1 N N N -3.156 21.979 49.857 3.638 -0.536 1.492 H32 0QI 29 0QI H4 H8 H 0 1 N N N -4.914 23.614 49.188 3.944 2.216 0.209 H4 0QI 30 0QI HM1 H9 H 0 1 N N N -6.633 22.700 50.744 5.716 0.719 2.193 HM1 0QI 31 0QI HM2 H10 H 0 1 N N N -5.869 21.079 50.625 6.108 2.273 1.419 HM2 0QI 32 0QI HM3 H11 H 0 1 N N N -4.969 22.444 51.368 4.743 2.165 2.556 HM3 0QI 33 0QI H51 H12 H 0 1 N N N -7.060 22.776 48.293 5.558 -0.361 -0.054 H51 0QI 34 0QI H52 H13 H 0 1 N N N -5.711 22.544 47.130 4.473 0.315 -1.292 H52 0QI 35 0QI H53 H14 H 0 1 N N N -6.332 21.149 48.076 5.950 1.193 -0.828 H53 0QI 36 0QI H H15 H 0 1 N N N -4.393 23.578 46.272 0.204 -0.910 -1.301 H 0QI 37 0QI HA H17 H 0 1 N N N -4.063 26.163 47.456 -0.996 -2.061 1.099 HA 0QI 38 0QI HB2 H18 H 0 1 N N N -2.792 27.214 45.598 -1.800 -2.141 -1.843 HB2 0QI 39 0QI HB3 H19 H 0 1 N N N -1.828 26.119 46.687 -2.759 -2.837 -0.514 HB3 0QI 40 0QI HD1 H20 H 0 1 N N N -3.556 23.924 44.695 -1.554 0.261 -2.073 HD1 0QI 41 0QI HD2 H21 H 0 1 N N N -0.418 26.797 44.396 -3.860 -1.407 1.104 HD2 0QI 42 0QI HE1 H22 H 0 1 N N N -2.715 22.793 42.690 -2.534 2.475 -1.628 HE1 0QI 43 0QI HE2 H23 H 0 1 N N N 0.425 25.676 42.388 -4.845 0.803 1.555 HE2 0QI 44 0QI HXT H25 H 0 1 N Y N -6.403 25.209 44.552 -0.604 -5.561 0.075 HXT 0QI 45 0QI HC1 H26 H 0 1 N N N -0.461 22.690 39.389 -6.078 2.429 1.105 HC1 0QI 46 0QI HC2 H27 H 0 1 N N N -2.129 22.753 40.054 -4.758 2.784 2.244 HC2 0QI 47 0QI HC3 H28 H 0 1 N N N -1.329 24.260 39.490 -5.588 4.114 1.403 HC3 0QI 48 # 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 0QI C1 O1 DOUB N N 1 0QI C1 C2 SING N N 2 0QI C2 CH SING N N 3 0QI C2 C3 SING N N 4 0QI C2 H2 SING N N 5 0QI CH S SING N N 6 0QI CH HH1 SING N N 7 0QI CH HH2 SING N N 8 0QI S HS SING N N 9 0QI C3 C4 SING N N 10 0QI C3 H31 SING N N 11 0QI C3 H32 SING N N 12 0QI C4 CM SING N N 13 0QI C4 C5 SING N N 14 0QI C4 H4 SING N N 15 0QI CM HM1 SING N N 16 0QI CM HM2 SING N N 17 0QI CM HM3 SING N N 18 0QI C5 H51 SING N N 19 0QI C5 H52 SING N N 20 0QI C5 H53 SING N N 21 0QI N CA SING N N 22 0QI N H SING N N 23 0QI CA C SING N N 24 0QI CA CB SING N N 25 0QI CA HA SING N N 26 0QI C O DOUB N N 27 0QI C OXT SING N N 28 0QI CB CG SING N N 29 0QI CB HB2 SING N N 30 0QI CB HB3 SING N N 31 0QI CG CD1 DOUB Y N 32 0QI CG CD2 SING Y N 33 0QI CD1 CE1 SING Y N 34 0QI CD1 HD1 SING N N 35 0QI CD2 CE2 DOUB Y N 36 0QI CD2 HD2 SING N N 37 0QI CE1 CZ DOUB Y N 38 0QI CE1 HE1 SING N N 39 0QI CE2 CZ SING Y N 40 0QI CE2 HE2 SING N N 41 0QI CZ OH SING N N 42 0QI OXT HXT SING N N 43 0QI C6 HC1 SING N N 44 0QI C6 HC2 SING N N 45 0QI C6 HC3 SING N N 46 0QI C1 N SING N N 47 0QI OH C6 SING N N 48 # 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 0QI SMILES ACDLabs 12.01 "O=C(O)C(NC(=O)C(CC(C)C)CS)Cc1ccc(OC)cc1" 0QI SMILES_CANONICAL CACTVS 3.370 "COc1ccc(C[C@H](NC(=O)[C@@H](CS)CC(C)C)C(O)=O)cc1" 0QI SMILES CACTVS 3.370 "COc1ccc(C[CH](NC(=O)[CH](CS)CC(C)C)C(O)=O)cc1" 0QI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)C[C@H](CS)C(=O)N[C@@H](Cc1ccc(cc1)OC)C(=O)O" 0QI SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)CC(CS)C(=O)NC(Cc1ccc(cc1)OC)C(=O)O" 0QI InChI InChI 1.03 "InChI=1S/C17H25NO4S/c1-11(2)8-13(10-23)16(19)18-15(17(20)21)9-12-4-6-14(22-3)7-5-12/h4-7,11,13,15,23H,8-10H2,1-3H3,(H,18,19)(H,20,21)/t13-,15+/m1/s1" 0QI InChIKey InChI 1.03 PRPWYZNFKBFGFI-HIFRSBDPSA-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 0QI "SYSTEMATIC NAME" ACDLabs 12.01 "O-methyl-N-[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]-L-tyrosine" 0QI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-3-(4-methoxyphenyl)-2-[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]propanoic 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 0QI "Create component" 2008-11-10 RCSB 0QI "Modify subcomponent list" 2008-11-10 RCSB 0QI "Modify aromatic_flag" 2011-06-04 RCSB 0QI "Modify descriptor" 2011-06-04 RCSB #