data_PRJ # _chem_comp.id PRJ _chem_comp.name "(2S,3aS,6R,7aS)-6-hydroxyoctahydro-1H-indole-2-carboxylic acid" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H15 N O3" _chem_comp.mon_nstd_parent_comp_id PRO _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-05 _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 185.220 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PRJ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1A2C _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 PRJ O O2 O 0 1 N N N Y N Y 15.522 -13.947 19.768 1.995 1.675 -0.223 O PRJ 1 PRJ N N5 N 0 1 N N N Y Y N 17.262 -14.761 21.976 0.419 0.071 1.214 N PRJ 2 PRJ C C7 C 0 1 N N N Y N Y 16.007 -13.108 20.529 2.501 0.610 0.044 C PRJ 3 PRJ CA C8 C 0 1 N N S Y N N 17.151 -13.511 21.311 1.665 -0.493 0.641 CA PRJ 4 PRJ CB C9 C 0 1 N N N N N N 18.536 -13.275 20.659 1.247 -1.489 -0.458 CB PRJ 5 PRJ CG C10 C 0 1 N N S N N N 19.539 -14.175 21.363 -0.307 -1.439 -0.472 CG PRJ 6 PRJ C11 C11 C 0 1 N N N N N N 20.841 -14.395 20.604 -0.702 -0.384 -1.507 C11 PRJ 7 PRJ C12 C12 C 0 1 N N N N N N 20.607 -15.131 19.215 -2.162 0.028 -1.332 C12 PRJ 8 PRJ C13 C13 C 0 1 N N R N N N 19.730 -16.368 19.498 -2.328 0.657 0.056 C13 PRJ 9 PRJ C14 C14 C 0 1 N N N N N N 18.328 -16.047 20.146 -2.020 -0.409 1.107 C14 PRJ 10 PRJ CD C15 C 0 1 N N S N N N 18.518 -15.334 21.587 -0.617 -0.947 0.953 CD PRJ 11 PRJ O2 OH2 O 0 1 N N N N N N 20.409 -17.461 20.107 -3.670 1.119 0.218 O2 PRJ 12 PRJ H HN5 H 0 1 N Y N Y Y N 17.233 -14.630 22.967 0.520 0.240 2.203 H PRJ 13 PRJ HA H8 H 0 1 N N N Y N N 16.865 -12.797 22.098 2.231 -1.008 1.417 HA PRJ 14 PRJ HB2 H9 H 0 1 N N N N N N 18.495 -13.521 19.588 1.645 -1.177 -1.424 HB2 PRJ 15 PRJ HB3 H9A H 0 1 N N N N N N 18.831 -12.221 20.771 1.593 -2.493 -0.212 HB3 PRJ 16 PRJ HG2 H10 H 0 1 N N N N N N 20.053 -13.845 22.278 -0.751 -2.414 -0.678 HG2 PRJ 17 PRJ H11 H11 H 0 1 N N N N N N 21.303 -13.416 20.409 -0.065 0.493 -1.387 H11 PRJ 18 PRJ H11A H11A H 0 0 N N N N N N 21.507 -15.015 21.222 -0.564 -0.793 -2.508 H11A PRJ 19 PRJ H12 H12 H 0 1 N N N N N N 20.100 -14.458 18.508 -2.432 0.754 -2.098 H12 PRJ 20 PRJ H12A H12A H 0 0 N N N N N N 21.569 -15.438 18.780 -2.802 -0.850 -1.414 H12A PRJ 21 PRJ H13 H13 H 0 1 N N N N N N 19.489 -16.734 18.489 -1.636 1.492 0.166 H13 PRJ 22 PRJ H14 H14 H 0 1 N N N N N N 17.770 -15.372 19.481 -2.128 0.027 2.100 H14 PRJ 23 PRJ H14A H14A H 0 0 N N N N N N 17.769 -16.985 20.279 -2.730 -1.230 1.001 H14A PRJ 24 PRJ HD2 H15 H 0 1 N N N N N N 18.860 -16.042 22.356 -0.472 -1.770 1.653 HD2 PRJ 25 PRJ HO2 HOH2 H 0 1 N N N N N N 19.799 -18.176 20.245 -3.937 1.786 -0.430 HO2 PRJ 26 PRJ OXT OXT O 0 1 N Y N Y N Y ? ? ? 3.807 0.410 -0.192 OXT PRJ 27 PRJ HXT HXT H 0 1 N Y N Y N Y ? ? ? 4.301 1.147 -0.576 HXT PRJ 28 # 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 PRJ O C DOUB N N 1 PRJ CA N SING N N 2 PRJ CD N SING N N 3 PRJ N H SING N N 4 PRJ C CA SING N N 5 PRJ CB CA SING N N 6 PRJ CA HA SING N N 7 PRJ CB CG SING N N 8 PRJ CB HB2 SING N N 9 PRJ CB HB3 SING N N 10 PRJ C11 CG SING N N 11 PRJ CG CD SING N N 12 PRJ CG HG2 SING N N 13 PRJ C12 C11 SING N N 14 PRJ C11 H11 SING N N 15 PRJ C11 H11A SING N N 16 PRJ C12 C13 SING N N 17 PRJ C12 H12 SING N N 18 PRJ C12 H12A SING N N 19 PRJ C13 O2 SING N N 20 PRJ C13 C14 SING N N 21 PRJ C13 H13 SING N N 22 PRJ C14 CD SING N N 23 PRJ C14 H14 SING N N 24 PRJ C14 H14A SING N N 25 PRJ CD HD2 SING N N 26 PRJ O2 HO2 SING N N 27 PRJ C OXT SING N N 28 PRJ OXT HXT SING N N 29 # 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 PRJ SMILES ACDLabs 12.01 "O=C(O)C1NC2CC(O)CCC2C1" PRJ SMILES_CANONICAL CACTVS 3.370 "O[C@@H]1CC[C@H]2C[C@H](N[C@H]2C1)C(O)=O" PRJ SMILES CACTVS 3.370 "O[CH]1CC[CH]2C[CH](N[CH]2C1)C(O)=O" PRJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C1C[C@H](C[C@H]2[C@@H]1C[C@H](N2)C(=O)O)O" PRJ SMILES "OpenEye OEToolkits" 1.7.0 "C1CC(CC2C1CC(N2)C(=O)O)O" PRJ InChI InChI 1.03 "InChI=1S/C9H15NO3/c11-6-2-1-5-3-8(9(12)13)10-7(5)4-6/h5-8,10-11H,1-4H2,(H,12,13)/t5-,6+,7-,8-/m0/s1" PRJ InChIKey InChI 1.03 LKYGWJKCHDDFLW-YWIQKCBGSA-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 PRJ "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,3aS,6R,7aS)-6-hydroxyoctahydro-1H-indole-2-carboxylic acid" PRJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S,3aS,6R,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic 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 PRJ "Other modification" 2010-11-05 ? PRJ "Other modification" 2010-12-07 RCSB PRJ "Modify descriptor" 2011-06-04 RCSB PRJ "Modify backbone" 2023-11-03 PDBE #