data_NQ7 # _chem_comp.id NQ7 _chem_comp.name "(5S)-2-amino-5-[(1R)-1-(1H-indol-3-yl)ethyl]-1,3-oxazol-4(5H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H13 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-23 _chem_comp.pdbx_modified_date 2019-08-02 _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 243.261 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NQ7 _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 6P29 _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 NQ7 C10 C1 C 0 1 Y N N -12.216 -9.440 -10.366 -2.720 1.467 0.048 C10 NQ7 1 NQ7 C17 C2 C 0 1 N N N -8.555 -5.509 -12.549 2.732 1.319 -0.338 C17 NQ7 2 NQ7 C01 C3 C 0 1 N N N -10.331 -7.736 -13.002 1.102 0.320 1.903 C01 NQ7 3 NQ7 C02 C4 C 0 1 N N R -10.450 -6.929 -11.680 0.482 0.664 0.548 C02 NQ7 4 NQ7 C03 C5 C 0 1 Y N N -11.836 -6.935 -11.098 -0.714 -0.221 0.303 C03 NQ7 5 NQ7 C04 C6 C 0 1 Y N N -12.708 -5.816 -10.981 -0.715 -1.561 0.238 C04 NQ7 6 NQ7 N05 N1 N 0 1 Y N N -13.893 -6.251 -10.383 -1.984 -2.016 0.002 N05 NQ7 7 NQ7 C06 C7 C 0 1 Y N N -13.838 -7.613 -10.103 -2.852 -0.951 -0.092 C06 NQ7 8 NQ7 C07 C8 C 0 1 Y N N -14.792 -8.506 -9.502 -4.221 -0.849 -0.318 C07 NQ7 9 NQ7 C08 C9 C 0 1 Y N N -14.426 -9.853 -9.344 -4.818 0.392 -0.351 C08 NQ7 10 NQ7 C09 C10 C 0 1 Y N N -13.149 -10.317 -9.777 -4.066 1.545 -0.175 C09 NQ7 11 NQ7 C11 C11 C 0 1 Y N N -12.576 -8.059 -10.533 -2.095 0.220 0.092 C11 NQ7 12 NQ7 C12 C12 C 0 1 N N S -9.951 -5.509 -11.967 1.516 0.440 -0.558 C12 NQ7 13 NQ7 O13 O1 O 0 1 N N N -10.717 -4.894 -13.062 2.063 -0.913 -0.486 O13 NQ7 14 NQ7 C14 C13 C 0 1 N N N -9.858 -4.488 -14.075 3.380 -0.777 -0.262 C14 NQ7 15 NQ7 N15 N2 N 0 1 N N N -10.294 -3.786 -15.203 4.235 -1.827 -0.138 N15 NQ7 16 NQ7 N16 N3 N 0 1 N N N -8.569 -4.825 -13.816 3.756 0.479 -0.184 N16 NQ7 17 NQ7 O18 O2 O 0 1 N N N -7.561 -5.987 -12.011 2.767 2.533 -0.313 O18 NQ7 18 NQ7 H1 H1 H 0 1 N N N -11.249 -9.799 -10.686 -2.140 2.369 0.185 H1 NQ7 19 NQ7 H2 H2 H 0 1 N N N -10.681 -8.766 -12.837 1.967 0.960 2.080 H2 NQ7 20 NQ7 H3 H3 H 0 1 N N N -10.947 -7.260 -13.779 0.366 0.479 2.691 H3 NQ7 21 NQ7 H4 H4 H 0 1 N N N -9.280 -7.754 -13.327 1.416 -0.724 1.905 H4 NQ7 22 NQ7 H5 H5 H 0 1 N N N -9.767 -7.386 -10.948 0.168 1.708 0.546 H5 NQ7 23 NQ7 H6 H6 H 0 1 N N N -12.491 -4.807 -11.299 0.156 -2.189 0.354 H6 NQ7 24 NQ7 H7 H7 H 0 1 N N N -14.676 -5.662 -10.183 -2.235 -2.949 -0.085 H7 NQ7 25 NQ7 H8 H8 H 0 1 N N N -15.761 -8.152 -9.182 -4.814 -1.740 -0.461 H8 NQ7 26 NQ7 H9 H9 H 0 1 N N N -15.120 -10.545 -8.889 -5.881 0.469 -0.527 H9 NQ7 27 NQ7 H10 H10 H 0 1 N N N -12.892 -11.359 -9.651 -4.548 2.510 -0.214 H10 NQ7 28 NQ7 H11 H11 H 0 1 N N N -9.993 -4.895 -11.055 1.077 0.629 -1.537 H11 NQ7 29 NQ7 H12 H12 H 0 1 N N N -9.635 -3.492 -15.895 5.179 -1.669 0.017 H12 NQ7 30 NQ7 H13 H13 H 0 1 N N N -11.265 -3.578 -15.318 3.900 -2.735 -0.204 H13 NQ7 31 # # 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 NQ7 N15 C14 SING N N 1 NQ7 C14 N16 DOUB N N 2 NQ7 C14 O13 SING N N 3 NQ7 N16 C17 SING N N 4 NQ7 O13 C12 SING N N 5 NQ7 C01 C02 SING N N 6 NQ7 C17 O18 DOUB N N 7 NQ7 C17 C12 SING N N 8 NQ7 C12 C02 SING N N 9 NQ7 C02 C03 SING N N 10 NQ7 C03 C04 DOUB Y N 11 NQ7 C03 C11 SING Y N 12 NQ7 C04 N05 SING Y N 13 NQ7 C11 C10 DOUB Y N 14 NQ7 C11 C06 SING Y N 15 NQ7 N05 C06 SING Y N 16 NQ7 C10 C09 SING Y N 17 NQ7 C06 C07 DOUB Y N 18 NQ7 C09 C08 DOUB Y N 19 NQ7 C07 C08 SING Y N 20 NQ7 C10 H1 SING N N 21 NQ7 C01 H2 SING N N 22 NQ7 C01 H3 SING N N 23 NQ7 C01 H4 SING N N 24 NQ7 C02 H5 SING N N 25 NQ7 C04 H6 SING N N 26 NQ7 N05 H7 SING N N 27 NQ7 C07 H8 SING N N 28 NQ7 C08 H9 SING N N 29 NQ7 C09 H10 SING N N 30 NQ7 C12 H11 SING N N 31 NQ7 N15 H12 SING N N 32 NQ7 N15 H13 SING N N 33 # # 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 NQ7 SMILES ACDLabs 12.01 "c2cccc3ncc(C(C)C1C(=O)N=C(O1)N)c23" NQ7 InChI InChI 1.03 "InChI=1S/C13H13N3O2/c1-7(11-12(17)16-13(14)18-11)9-6-15-10-5-3-2-4-8(9)10/h2-7,11,15H,1H3,(H2,14,16,17)/t7-,11+/m1/s1" NQ7 InChIKey InChI 1.03 JMQXZRUQJGJVSC-HQJQHLMTSA-N NQ7 SMILES_CANONICAL CACTVS 3.385 "C[C@@H]([C@@H]1OC(=NC1=O)N)c2c[nH]c3ccccc23" NQ7 SMILES CACTVS 3.385 "C[CH]([CH]1OC(=NC1=O)N)c2c[nH]c3ccccc23" NQ7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](c1c[nH]c2c1cccc2)[C@H]3C(=O)N=C(O3)N" NQ7 SMILES "OpenEye OEToolkits" 2.0.7 "CC(c1c[nH]c2c1cccc2)C3C(=O)N=C(O3)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 NQ7 "SYSTEMATIC NAME" ACDLabs 12.01 "(5S)-2-amino-5-[(1R)-1-(1H-indol-3-yl)ethyl]-1,3-oxazol-4(5H)-one" NQ7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(5~{S})-2-azanyl-5-[(1~{R})-1-(1~{H}-indol-3-yl)ethyl]-1,3-oxazol-4-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NQ7 "Create component" 2019-05-23 RCSB NQ7 "Initial release" 2019-08-07 RCSB ##