data_1C3 # _chem_comp.id 1C3 _chem_comp.name "1-(3,4,5-trimethoxybenzyl)-L-proline" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C15 H21 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-11-30 _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 295.331 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1C3 _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 4HY2 _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 1C3 C2 C2 C 0 1 Y N N N N N 3.913 18.134 11.157 -1.037 1.184 -0.548 C2 1C3 1 1C3 O2 O2 O 0 1 N N N N N N 4.358 20.218 8.192 -4.166 -0.274 0.628 O2 1C3 2 1C3 C4 C4 C 0 1 N N N N N N 5.052 18.144 13.411 1.199 0.181 -1.054 C4 1C3 3 1C3 C5 C5 C 0 1 Y N N N N N 5.497 19.865 11.621 -0.739 -1.173 -0.236 C5 1C3 4 1C3 C6 C6 C 0 1 Y N N N N N 5.549 20.176 10.278 -2.056 -1.289 0.182 C6 1C3 5 1C3 C9 C9 C 0 1 N N N N N N 5.258 19.868 7.140 -5.142 -0.528 -0.384 C9 1C3 6 1C3 C8 C8 C 0 1 Y N N N N N 4.615 19.628 9.419 -2.871 -0.164 0.224 C8 1C3 7 1C3 C1 C1 C 0 1 Y N N N N N 3.935 18.482 9.817 -2.357 1.076 -0.137 C1 1C3 8 1C3 O20 O20 O 0 1 N N N N N N 3.348 17.754 8.820 -3.147 2.182 -0.086 O20 1C3 9 1C3 C10 C10 C 0 1 N N N N N N 2.745 16.511 9.181 -2.551 3.423 -0.470 C10 1C3 10 1C3 O1 O1 O 0 1 N N N N N N 6.492 20.983 9.703 -2.553 -2.503 0.540 O1 1C3 11 1C3 C7 C7 C 0 1 N N N N N N 7.649 21.296 10.482 -1.662 -3.618 0.461 C7 1C3 12 1C3 C3 C3 C 0 1 Y N N N N N 4.817 18.724 12.038 -0.233 0.060 -0.600 C3 1C3 13 1C3 N N N 0 1 N N N Y Y N 5.437 16.774 13.898 2.060 0.443 0.108 N 1C3 14 1C3 CD CD C 0 1 N N N N N N 5.031 16.081 15.133 1.829 1.803 0.642 CD 1C3 15 1C3 CA CA C 0 1 N N S Y N N 6.823 16.450 13.545 3.495 0.396 -0.273 CA 1C3 16 1C3 CB CB C 0 1 N N N N N N 7.296 15.614 14.736 4.189 1.184 0.866 CB 1C3 17 1C3 CG CG C 0 1 N N N N N N 6.025 14.943 15.206 3.182 2.318 1.166 CG 1C3 18 1C3 C C C 0 1 N N N Y N Y 6.954 15.710 12.217 3.988 -1.028 -0.312 C 1C3 19 1C3 O O O 0 1 N N N Y N Y 6.190 14.789 11.923 3.234 -1.935 -0.052 O 1C3 20 1C3 H1 H1 H 0 1 N N N N N N 3.199 17.409 11.518 -0.638 2.146 -0.833 H1 1C3 21 1C3 H17 H2 H 0 1 N N N N N N 5.840 18.790 13.826 1.508 -0.748 -1.533 H2 1C3 22 1C3 H3 H3 H 0 1 N N N N N N 4.104 18.340 13.933 1.287 1.003 -1.764 H3 1C3 23 1C3 H4 H4 H 0 1 N N N N N N 5.981 20.503 12.345 -0.108 -2.049 -0.278 H4 1C3 24 1C3 H5 H5 H 0 1 N N N N N N 4.964 20.389 6.217 -5.130 0.283 -1.112 H5 1C3 25 1C3 H6 H6 H 0 1 N N N N N N 6.280 20.164 7.418 -4.910 -1.468 -0.885 H6 1C3 26 1C3 H7 H7 H 0 1 N N N N N N 5.223 18.781 6.975 -6.130 -0.593 0.072 H7 1C3 27 1C3 H8 H8 H 0 1 N N N N N N 2.315 16.038 8.286 -3.288 4.221 -0.384 H8 1C3 28 1C3 H9 H9 H 0 1 N N N N N N 3.506 15.847 9.617 -1.705 3.637 0.182 H9 1C3 29 1C3 H10 H10 H 0 1 N N N N N N 1.949 16.690 9.919 -2.207 3.356 -1.503 H10 1C3 30 1C3 H11 H11 H 0 1 N N N N N N 8.318 21.948 9.901 -1.316 -3.734 -0.567 H11 1C3 31 1C3 H12 H12 H 0 1 N N N N N N 7.342 21.814 11.403 -0.807 -3.447 1.115 H12 1C3 32 1C3 H13 H13 H 0 1 N N N N N N 8.178 20.367 10.743 -2.184 -4.523 0.773 H13 1C3 33 1C3 H15 H15 H 0 1 N N N N N N 5.118 16.742 16.008 1.464 2.457 -0.150 H15 1C3 34 1C3 H16 H16 H 0 1 N N N N N N 4.000 15.705 15.058 1.106 1.764 1.457 H16 1C3 35 1C3 HA H17 H 0 1 N N N Y N N 7.420 17.373 13.499 3.655 0.886 -1.233 H17 1C3 36 1C3 H18 H18 H 0 1 N N N N N N 8.044 14.870 14.425 4.331 0.552 1.743 H18 1C3 37 1C3 H19 H19 H 0 1 N N N N N N 7.720 16.253 15.524 5.141 1.593 0.527 H19 1C3 38 1C3 H20 H20 H 0 1 N N N N N N 5.738 14.117 14.539 3.470 3.228 0.640 H20 1C3 39 1C3 H21 H21 H 0 1 N N N N N N 6.128 14.566 16.234 3.128 2.501 2.239 H21 1C3 40 1C3 OXT OXT O 0 1 N Y N Y N Y ? ? ? 5.265 -1.287 -0.636 OXT 1C3 41 1C3 HXT HXT H 0 1 N Y N Y N Y ? ? ? 5.534 -2.215 -0.648 HXT 1C3 42 # 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 1C3 C9 O2 SING N N 1 1C3 O2 C8 SING N N 2 1C3 O20 C10 SING N N 3 1C3 O20 C1 SING N N 4 1C3 C8 C1 DOUB Y N 5 1C3 C8 C6 SING Y N 6 1C3 O1 C6 SING N N 7 1C3 O1 C7 SING N N 8 1C3 C1 C2 SING Y N 9 1C3 C6 C5 DOUB Y N 10 1C3 C2 C3 DOUB Y N 11 1C3 C5 C3 SING Y N 12 1C3 O C DOUB N N 13 1C3 C3 C4 SING N N 14 1C3 C CA SING N N 15 1C3 C4 N SING N N 16 1C3 CA N SING N N 17 1C3 CA CB SING N N 18 1C3 N CD SING N N 19 1C3 CB CG SING N N 20 1C3 CD CG SING N N 21 1C3 C2 H1 SING N N 22 1C3 C4 H17 SING N N 23 1C3 C4 H3 SING N N 24 1C3 C5 H4 SING N N 25 1C3 C9 H5 SING N N 26 1C3 C9 H6 SING N N 27 1C3 C9 H7 SING N N 28 1C3 C10 H8 SING N N 29 1C3 C10 H9 SING N N 30 1C3 C10 H10 SING N N 31 1C3 C7 H11 SING N N 32 1C3 C7 H12 SING N N 33 1C3 C7 H13 SING N N 34 1C3 CD H15 SING N N 35 1C3 CD H16 SING N N 36 1C3 CA HA SING N N 37 1C3 CB H18 SING N N 38 1C3 CB H19 SING N N 39 1C3 CG H20 SING N N 40 1C3 CG H21 SING N N 41 1C3 C OXT SING N N 42 1C3 OXT HXT 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 1C3 SMILES ACDLabs 12.01 "O=C(O)C2N(Cc1cc(OC)c(OC)c(OC)c1)CCC2" 1C3 InChI InChI 1.03 "InChI=1S/C15H21NO5/c1-19-12-7-10(8-13(20-2)14(12)21-3)9-16-6-4-5-11(16)15(17)18/h7-8,11H,4-6,9H2,1-3H3,(H,17,18)/t11-/m0/s1" 1C3 InChIKey InChI 1.03 LVFDRCYXLYHJCR-NSHDSACASA-N 1C3 SMILES_CANONICAL CACTVS 3.370 "COc1cc(CN2CCC[C@H]2C(O)=O)cc(OC)c1OC" 1C3 SMILES CACTVS 3.370 "COc1cc(CN2CCC[CH]2C(O)=O)cc(OC)c1OC" 1C3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cc(cc(c1OC)OC)CN2CCC[C@H]2C(=O)O" 1C3 SMILES "OpenEye OEToolkits" 1.7.6 "COc1cc(cc(c1OC)OC)CN2CCCC2C(=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 1C3 "SYSTEMATIC NAME" ACDLabs 12.01 "1-(3,4,5-trimethoxybenzyl)-L-proline" 1C3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-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 1C3 "Create component" 2012-11-30 RCSB 1C3 "Initial release" 2013-04-03 RCSB 1C3 "Modify backbone" 2023-11-03 PDBE #