data_GIC # _chem_comp.id GIC _chem_comp.name "N-(2-aminoethyl)-N-(1H-indol-3-ylacetyl)glycine" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H17 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-10-14 _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 275.303 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GIC _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 3O3A _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 GIC C C C 0 1 N N N Y N Y -32.252 1.115 41.447 -3.264 1.586 -0.324 C GIC 1 GIC N1 N N 0 1 N N N Y N N -31.457 3.386 42.284 -1.929 -0.409 -0.684 N GIC 2 GIC O O O 0 1 N N N Y N Y -31.926 0.504 40.422 -3.311 1.226 0.828 O GIC 3 GIC C1 C1 C 0 1 N N N Y N N -31.387 3.830 43.544 -2.692 -1.657 -0.600 C1 GIC 4 GIC N N1 N 0 1 N N N Y Y N -29.867 5.775 42.824 -4.281 -2.917 0.773 N1 GIC 5 GIC O1 O1 O 0 1 N N N N N N -31.427 3.703 40.034 -0.207 -1.310 0.384 O1 GIC 6 GIC C2 C2 C 0 1 N N N Y N N -30.720 5.164 43.854 -3.516 -1.665 0.689 C2 GIC 7 GIC N2 N2 N 0 1 Y N N N N N -36.128 4.683 39.511 3.065 0.757 1.921 N2 GIC 8 GIC C3 C3 C 0 1 N N N N N N -31.877 4.007 41.139 -0.690 -0.339 -0.159 C3 GIC 9 GIC C4 C4 C 0 1 N N N N N N -32.903 5.139 41.228 0.094 0.945 -0.245 C4 GIC 10 GIC C5 C5 C 0 1 Y N N N N N -34.115 5.130 40.318 1.437 0.758 0.413 C5 GIC 11 GIC C6 C6 C 0 1 Y N N N N N -35.268 4.386 40.514 1.754 1.066 1.681 C6 GIC 12 GIC C7 C7 C 0 1 Y N N N N N -35.596 5.593 38.680 3.639 0.234 0.784 C7 GIC 13 GIC C8 C8 C 0 1 Y N N N N N -36.089 6.196 37.531 4.914 -0.234 0.484 C8 GIC 14 GIC C9 C9 C 0 1 Y N N N N N -35.290 7.121 36.882 5.188 -0.709 -0.780 C9 GIC 15 GIC CC CA C 0 1 N N N Y N N -31.231 1.956 42.142 -2.514 0.764 -1.340 CA GIC 16 GIC C10 C10 C 0 1 Y N N N N N -34.026 7.425 37.378 4.204 -0.726 -1.759 C10 GIC 17 GIC C11 C11 C 0 1 Y N N N N N -33.527 6.823 38.526 2.945 -0.271 -1.485 C11 GIC 18 GIC C12 C12 C 0 1 Y N N N N N -34.339 5.898 39.170 2.645 0.215 -0.212 C12 GIC 19 GIC OXT OXT O 0 1 N Y N Y N Y -33.584 1.018 41.958 -3.885 2.714 -0.701 O3 GIC 20 GIC H1 H1 H 0 1 N N N Y N N -32.427 3.923 43.891 -3.359 -1.733 -1.459 H1 GIC 21 GIC H1A H1A H 0 1 N N N Y N N -30.820 3.071 44.102 -2.005 -2.503 -0.598 H1A GIC 22 GIC H HN1 H 0 1 N N N Y Y N -29.500 6.640 43.165 -3.671 -3.718 0.712 HN1 GIC 23 GIC H15 H2 H 0 1 N N N Y N N -31.530 5.880 44.057 -2.849 -1.589 1.547 H2 GIC 24 GIC H4 H4 H 0 1 N N N N N N -33.292 5.119 42.257 0.237 1.213 -1.292 H4 GIC 25 GIC H4A H4A H 0 1 N N N N N N -32.356 6.066 41.001 -0.452 1.739 0.262 H4A GIC 26 GIC H6 H6 H 0 1 N N N N N N -35.448 3.693 41.322 1.075 1.494 2.403 H6 GIC 27 GIC H8 H8 H 0 1 N N N N N N -37.070 5.950 37.153 5.687 -0.225 1.238 H8 GIC 28 GIC H9 H9 H 0 1 N N N N N N -35.649 7.609 35.988 6.179 -1.072 -1.012 H9 GIC 29 GIC HC HA H 0 1 N N N Y N N -31.145 1.555 43.163 -3.200 0.439 -2.122 HA GIC 30 GIC HCC HAA H 0 1 N N N Y N N -30.299 1.847 41.567 -1.720 1.367 -1.781 HAA GIC 31 GIC H10 H10 H 0 1 N N N N N N -33.417 8.148 36.856 4.436 -1.101 -2.745 H10 GIC 32 GIC H11 H11 H 0 1 N N N N N N -32.545 7.065 38.904 2.184 -0.287 -2.252 H11 GIC 33 GIC HN2 HN2 H 0 1 N N N N N N -37.036 4.279 39.404 3.523 0.890 2.766 HN2 GIC 34 GIC H2 H15 H 0 1 N Y N Y Y N -29.113 5.156 42.606 -4.834 -2.946 1.617 H15 GIC 35 GIC H16 H16 H 0 1 N N N Y N N -30.081 4.999 44.734 -4.203 -0.819 0.686 H16 GIC 36 GIC HXT HXT H 0 1 N Y N Y N Y -34.097 0.447 41.399 -4.354 3.208 -0.014 H17 GIC 37 # 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 GIC C CC SING N N 1 GIC C OXT SING N N 2 GIC N1 C1 SING N N 3 GIC O C DOUB N N 4 GIC C1 C2 SING N N 5 GIC C1 H1 SING N N 6 GIC C1 H1A SING N N 7 GIC N C2 SING N N 8 GIC N H SING N N 9 GIC O1 C3 DOUB N N 10 GIC C2 H15 SING N N 11 GIC N2 C6 SING Y N 12 GIC N2 HN2 SING N N 13 GIC C3 N1 SING N N 14 GIC C3 C4 SING N N 15 GIC C4 H4 SING N N 16 GIC C4 H4A SING N N 17 GIC C5 C4 SING N N 18 GIC C5 C6 DOUB Y N 19 GIC C6 H6 SING N N 20 GIC C7 N2 SING Y N 21 GIC C7 C12 SING Y N 22 GIC C8 C7 DOUB Y N 23 GIC C8 H8 SING N N 24 GIC C9 C8 SING Y N 25 GIC C9 C10 DOUB Y N 26 GIC C9 H9 SING N N 27 GIC CC N1 SING N N 28 GIC CC HC SING N N 29 GIC CC HCC SING N N 30 GIC C10 C11 SING Y N 31 GIC C10 H10 SING N N 32 GIC C11 C12 DOUB Y N 33 GIC C11 H11 SING N N 34 GIC C12 C5 SING Y N 35 GIC N H2 SING N N 36 GIC C2 H16 SING N N 37 GIC OXT HXT SING N N 38 # 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 GIC SMILES ACDLabs 12.01 "O=C(O)CN(C(=O)Cc2c1ccccc1nc2)CCN" GIC SMILES_CANONICAL CACTVS 3.370 "NCCN(CC(O)=O)C(=O)Cc1c[nH]c2ccccc12" GIC SMILES CACTVS 3.370 "NCCN(CC(O)=O)C(=O)Cc1c[nH]c2ccccc12" GIC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)c(c[nH]2)CC(=O)N(CCN)CC(=O)O" GIC SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)c(c[nH]2)CC(=O)N(CCN)CC(=O)O" GIC InChI InChI 1.03 "InChI=1S/C14H17N3O3/c15-5-6-17(9-14(19)20)13(18)7-10-8-16-12-4-2-1-3-11(10)12/h1-4,8,16H,5-7,9,15H2,(H,19,20)" GIC InChIKey InChI 1.03 AOYQSBAHDKERJH-UHFFFAOYSA-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 GIC "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2-aminoethyl)-N-(1H-indol-3-ylacetyl)glycine" GIC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-[2-azanylethyl-[2-(1H-indol-3-yl)ethanoyl]amino]ethanoic 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 GIC "Create component" 2010-10-14 RCSB GIC "Modify aromatic_flag" 2011-06-04 RCSB GIC "Modify descriptor" 2011-06-04 RCSB GIC "Modify backbone" 2023-11-03 PDBE #