data_O7D # _chem_comp.id O7D _chem_comp.name 4-methoxy-N-methyl-L-tryptophan _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C13 H16 N2 O3" _chem_comp.mon_nstd_parent_comp_id TRP _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-17 _chem_comp.pdbx_modified_date 2023-11-03 _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 248.278 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O7D _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 6PBS _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.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 O7D CCT CCT C 0 1 N N N N N N 53.891 -20.636 -19.890 2.491 -1.325 -2.181 CCT SC9 1 O7D CA CCV C 0 1 N N S Y N N 51.529 -21.281 -20.663 1.910 -0.182 -0.127 CCV SC9 2 O7D CCW CCW C 0 1 N N N N N N 51.161 -21.226 -22.147 1.094 -0.404 1.148 CCW SC9 3 O7D CCX CCX C 0 1 Y N N N N N 52.228 -20.501 -23.015 -0.244 -0.998 0.792 CCX SC9 4 O7D CCY CCY C 0 1 Y N N N N N 53.011 -21.080 -24.007 -0.589 -2.293 0.868 CCY SC9 5 O7D CDA CDA C 0 1 Y N N N N N 53.565 -18.951 -23.919 -2.421 -1.235 0.109 CDA SC9 6 O7D CDB CDB C 0 1 Y N N N N N 52.602 -19.107 -22.943 -1.417 -0.271 0.302 CDB SC9 7 O7D CDC CDC C 0 1 Y N N N N N 52.220 -17.984 -22.129 -1.680 1.076 0.023 CDC SC9 8 O7D CDD CDD C 0 1 Y N N N N N 52.800 -16.722 -22.352 -2.928 1.445 -0.441 CDD SC9 9 O7D CDE CDE C 0 1 Y N N N N N 53.756 -16.555 -23.362 -3.916 0.489 -0.630 CDE SC9 10 O7D CDF CDF C 0 1 Y N N N N N 54.162 -17.658 -24.123 -3.671 -0.839 -0.359 CDF SC9 11 O7D CDH CDH C 0 1 N N N N N N 51.339 -17.562 -19.854 -1.056 3.367 -0.099 CDH SC9 12 O7D C CDI C 0 1 N N N Y N Y 50.609 -22.272 -19.964 3.196 0.525 0.215 CDI SC9 13 O7D N NCU N 0 1 N N N Y Y N 52.971 -21.589 -20.514 2.214 -1.479 -0.747 NCU SC9 14 O7D NCZ NCZ N 0 1 Y N N N N N 53.797 -20.142 -24.548 -1.887 -2.454 0.462 NCZ SC9 15 O7D ODG ODG O 0 1 N N N N N N 51.219 -18.118 -21.147 -0.714 2.014 0.207 ODG SC9 16 O7D O ODJ O 0 1 N N N Y N Y 49.458 -22.401 -20.235 4.200 -0.115 0.424 ODJ SC9 17 O7D HCT2 HCT2 H 0 0 N N N N N N 54.906 -21.059 -19.880 1.592 -0.978 -2.690 HCT2 SC9 18 O7D HCT3 HCT3 H 0 0 N N N N N N 53.891 -19.697 -20.463 3.291 -0.598 -2.320 HCT3 SC9 19 O7D HCT1 HCT1 H 0 0 N N N N N N 53.567 -20.436 -18.858 2.796 -2.285 -2.597 HCT1 SC9 20 O7D HA HCV1 H 0 0 N N N Y N N 51.341 -20.286 -20.234 1.335 0.428 -0.824 HCV1 SC9 21 O7D HCW1 HCW1 H 0 0 N N N N N N 51.049 -22.255 -22.518 1.630 -1.087 1.808 HCW1 SC9 22 O7D HCW2 HCW2 H 0 0 N N N N N N 50.205 -20.693 -22.251 0.946 0.549 1.655 HCW2 SC9 23 O7D HCY1 HCY1 H 0 0 N N N N N N 52.988 -22.121 -24.295 0.060 -3.089 1.200 HCY1 SC9 24 O7D HDD1 HDD1 H 0 0 N N N N N N 52.507 -15.880 -21.743 -3.135 2.483 -0.658 HDD1 SC9 25 O7D HDE1 HDE1 H 0 0 N N N N N N 54.178 -15.579 -23.553 -4.888 0.790 -0.992 HDE1 SC9 26 O7D HDF1 HDF1 H 0 0 N N N N N N 54.931 -17.537 -24.871 -4.449 -1.573 -0.508 HDF1 SC9 27 O7D HDH2 HDH2 H 0 0 N N N N N N 50.438 -17.797 -19.268 -1.340 3.441 -1.149 HDH2 SC9 28 O7D HDH3 HDH3 H 0 0 N N N N N N 52.222 -17.985 -19.353 -1.892 3.681 0.526 HDH3 SC9 29 O7D HDH1 HDH1 H 0 0 N N N N N N 51.451 -16.471 -19.933 -0.198 4.011 0.092 HDH1 SC9 30 O7D H4 H2 H 0 1 N N N N N N 54.449 -20.289 -25.292 -2.360 -3.300 0.430 H2 SC9 31 O7D H H1 H 0 1 N Y N Y Y N 53.321 -21.759 -21.435 1.465 -2.138 -0.592 H1 SC9 32 O7D OXT OXT O 0 1 N Y N Y N Y 51.176 -23.092 -18.899 3.226 1.865 0.290 OXT SC9 33 O7D HXT HXT H 0 1 N Y N Y N Y 50.502 -23.658 -18.541 4.074 2.273 0.513 HXT SC9 34 # 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 O7D CCT N SING N N 1 O7D CA CCW SING N N 2 O7D CA N SING N N 3 O7D CA C SING N N 4 O7D CCW CCX SING N N 5 O7D CCX CCY DOUB Y N 6 O7D CCX CDB SING Y N 7 O7D CCY NCZ SING Y N 8 O7D CDA NCZ SING Y N 9 O7D CDA CDF DOUB Y N 10 O7D CDA CDB SING Y N 11 O7D CDB CDC DOUB Y N 12 O7D CDC ODG SING N N 13 O7D CDC CDD SING Y N 14 O7D CDD CDE DOUB Y N 15 O7D CDE CDF SING Y N 16 O7D CDH ODG SING N N 17 O7D C O DOUB N N 18 O7D CCT HCT2 SING N N 19 O7D CCT HCT3 SING N N 20 O7D CCT HCT1 SING N N 21 O7D CA HA SING N N 22 O7D CCW HCW1 SING N N 23 O7D CCW HCW2 SING N N 24 O7D CCY HCY1 SING N N 25 O7D CDD HDD1 SING N N 26 O7D CDE HDE1 SING N N 27 O7D CDF HDF1 SING N N 28 O7D CDH HDH2 SING N N 29 O7D CDH HDH3 SING N N 30 O7D CDH HDH1 SING N N 31 O7D NCZ H4 SING N N 32 O7D N H SING N N 33 O7D C OXT SING N N 34 O7D OXT HXT SING N N 35 # 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 O7D SMILES ACDLabs 12.01 "CNC(Cc1cnc2cccc(c12)OC)C(=O)O" O7D InChI InChI 1.03 "InChI=1S/C13H16N2O3/c1-14-10(13(16)17)6-8-7-15-9-4-3-5-11(18-2)12(8)9/h3-5,7,10,14-15H,6H2,1-2H3,(H,16,17)/t10-/m0/s1" O7D InChIKey InChI 1.03 JOAGQVMOKFVKHN-JTQLQIEISA-N O7D SMILES_CANONICAL CACTVS 3.385 "CN[C@@H](Cc1c[nH]c2cccc(OC)c12)C(O)=O" O7D SMILES CACTVS 3.385 "CN[CH](Cc1c[nH]c2cccc(OC)c12)C(O)=O" O7D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN[C@@H](Cc1c[nH]c2c1c(ccc2)OC)C(=O)O" O7D SMILES "OpenEye OEToolkits" 2.0.7 "CNC(Cc1c[nH]c2c1c(ccc2)OC)C(=O)O" # 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 O7D "SYSTEMATIC NAME" ACDLabs 12.01 4-methoxy-N-methyl-L-tryptophan O7D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-3-(4-methoxy-1~{H}-indol-3-yl)-2-(methylamino)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 O7D "Create component" 2019-06-17 RCSB O7D "Initial release" 2020-05-13 RCSB O7D "Modify backbone" 2023-11-03 PDBE #