data_5NL # _chem_comp.id 5NL _chem_comp.name "5-(2-NAPHTHYLMETHYL)-L-HYDANTOIN" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-01 _chem_comp.pdbx_modified_date 2014-06-27 _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 240.257 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5NL _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 4D1D _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 5NL C C C 0 1 N N N 3.037 12.254 -26.176 3.336 -1.146 0.048 C 5NL 1 5NL CA CA C 0 1 N N S 3.383 11.082 -25.361 1.963 -0.539 0.261 CA 5NL 2 5NL CG CG C 0 1 Y N N 2.410 9.171 -24.097 -0.291 -0.199 -0.715 CG 5NL 3 5NL CD1 CD1 C 0 1 Y N N 2.821 8.138 -24.928 -0.600 1.140 -0.952 CD1 5NL 4 5NL CE1 CE1 C 0 1 Y N N 3.078 6.863 -24.398 -1.851 1.622 -0.716 CE1 5NL 5 5NL CZ CZ C 0 1 Y N N 2.925 6.625 -23.037 -2.847 0.761 -0.226 CZ 5NL 6 5NL CE2 CE2 C 0 1 Y N N 2.517 7.648 -22.203 -2.533 -0.600 0.015 CE2 5NL 7 5NL CD2 CD2 C 0 1 Y N N 2.259 8.920 -22.730 -1.230 -1.062 -0.241 CD2 5NL 8 5NL N10 N10 N 0 1 N N N 4.385 11.482 -24.417 2.249 0.883 0.516 N10 5NL 9 5NL C2 C2 C 0 1 N N N 4.668 12.889 -24.632 3.586 1.025 0.450 C2 5NL 10 5NL N11 N11 N 0 1 N N N 3.826 13.354 -25.724 4.209 -0.129 0.184 N11 5NL 11 5NL C1 C1 C 0 1 Y N N 2.363 7.413 -20.841 -3.529 -1.462 0.505 C1 5NL 12 5NL C3 C3 C 0 1 Y N N 2.621 6.148 -20.318 -4.780 -0.979 0.741 C3 5NL 13 5NL C5 C5 C 0 1 Y N N 3.028 5.127 -21.150 -5.089 0.359 0.504 C5 5NL 14 5NL C6 C6 C 0 1 Y N N 3.184 5.360 -22.516 -4.150 1.222 0.031 C6 5NL 15 5NL C4 C4 C 0 1 N N N 2.131 10.552 -24.663 1.103 -0.699 -0.994 C4 5NL 16 5NL O3 O3 O 0 1 N N N 2.219 12.282 -27.077 3.594 -2.306 -0.189 O3 5NL 17 5NL O2 O2 O 0 1 N N N 5.469 13.562 -24.010 4.162 2.082 0.614 O2 5NL 18 5NL HA HA H 0 1 N N N 3.781 10.291 -26.013 1.473 -0.992 1.123 HA 5NL 19 5NL H11 H11 H 0 1 N N N 3.804 14.283 -26.094 5.171 -0.221 0.100 H11 5NL 20 5NL H10 H10 H 0 1 N N N 4.814 10.894 -23.731 1.601 1.582 0.696 H10 5NL 21 5NL H41C H41C H 0 0 N N N 1.851 11.233 -23.846 1.540 -0.122 -1.809 H41C 5NL 22 5NL H42C H42C H 0 0 N N N 1.306 10.491 -25.388 1.062 -1.751 -1.275 H42C 5NL 23 5NL HD1 HD1 H 0 1 N N N 2.944 8.315 -25.986 0.164 1.804 -1.329 HD1 5NL 24 5NL HD2 HD2 H 0 1 N N N 1.940 9.716 -22.073 -0.976 -2.096 -0.062 HD2 5NL 25 5NL HE1 HE1 H 0 1 N N N 3.396 6.064 -25.051 -2.076 2.661 -0.904 HE1 5NL 26 5NL H6 H6 H 0 1 N N N 3.505 4.561 -23.168 -4.404 2.257 -0.148 H6 5NL 27 5NL H1 H1 H 0 1 N N N 2.043 8.212 -20.188 -3.304 -2.501 0.692 H1 5NL 28 5NL HB HB H 0 1 N N N 2.502 5.967 -19.260 -5.543 -1.643 1.118 HB 5NL 29 5NL HC HC H 0 1 N N N 3.226 4.146 -20.744 -6.089 0.716 0.700 HC 5NL 30 # 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 5NL C CA SING N N 1 5NL C N11 SING N N 2 5NL C O3 DOUB N N 3 5NL CA N10 SING N N 4 5NL CA C4 SING N N 5 5NL CG CD1 SING Y N 6 5NL CG CD2 DOUB Y N 7 5NL CG C4 SING N N 8 5NL CD1 CE1 DOUB Y N 9 5NL CE1 CZ SING Y N 10 5NL CZ CE2 DOUB Y N 11 5NL CZ C6 SING Y N 12 5NL CE2 CD2 SING Y N 13 5NL CE2 C1 SING Y N 14 5NL N10 C2 SING N N 15 5NL C2 N11 SING N N 16 5NL C2 O2 DOUB N N 17 5NL C1 C3 DOUB Y N 18 5NL C3 C5 SING Y N 19 5NL C5 C6 DOUB Y N 20 5NL CA HA SING N N 21 5NL N11 H11 SING N N 22 5NL N10 H10 SING N N 23 5NL C4 H41C SING N N 24 5NL C4 H42C SING N N 25 5NL CD1 HD1 SING N N 26 5NL CD2 HD2 SING N N 27 5NL CE1 HE1 SING N N 28 5NL C6 H6 SING N N 29 5NL C1 H1 SING N N 30 5NL C3 HB SING N N 31 5NL C5 HC SING N N 32 # 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 5NL SMILES ACDLabs 12.01 "O=C1NC(=O)C(N1)Cc2ccc3c(c2)cccc3" 5NL InChI InChI 1.03 "InChI=1S/C14H12N2O2/c17-13-12(15-14(18)16-13)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8H2,(H2,15,16,17,18)/t12-/m0/s1" 5NL InChIKey InChI 1.03 CHRJCAZBQNADBP-LBPRGKRZSA-N 5NL SMILES_CANONICAL CACTVS 3.385 "O=C1N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1" 5NL SMILES CACTVS 3.385 "O=C1N[CH](Cc2ccc3ccccc3c2)C(=O)N1" 5NL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2cc(ccc2c1)C[C@H]3C(=O)NC(=O)N3" 5NL SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2cc(ccc2c1)CC3C(=O)NC(=O)N3" # 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 5NL "SYSTEMATIC NAME" ACDLabs 12.01 "(5S)-5-(naphthalen-2-ylmethyl)imidazolidine-2,4-dione" 5NL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(5S)-5-(naphthalen-2-ylmethyl)imidazolidine-2,4-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5NL "Create component" 2014-05-01 EBI 5NL "Initial release" 2014-07-02 RCSB #