data_58L # _chem_comp.id 58L _chem_comp.name "demethylated cyclopeptin" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H14 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-20 _chem_comp.pdbx_modified_date 2015-11-20 _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 266.295 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 58L _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 5DAX _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 58L C4 C1 C 0 1 N N N -25.114 -20.016 -3.456 -0.727 0.244 -1.602 C4 58L 1 58L C7 C2 C 0 1 N N S -25.023 -22.442 -4.082 0.229 -1.584 -0.300 C7 58L 2 58L C8 C3 C 0 1 N N N -24.988 -23.878 -3.467 0.621 -0.668 0.861 C8 58L 3 58L C10 C4 C 0 1 Y N N -24.688 -25.156 -1.484 3.113 -0.771 1.067 C10 58L 4 58L C13 C5 C 0 1 Y N N -22.985 -23.299 -0.355 3.393 1.621 -0.292 C13 58L 5 58L C15 C6 C 0 1 N N N -25.786 -22.312 -5.278 -1.093 -2.236 -0.003 C15 58L 6 58L C20 C7 C 0 1 Y N N -23.048 -18.739 -6.864 -3.113 1.759 1.575 C20 58L 7 58L C12 C8 C 0 1 Y N N -23.294 -24.462 0.351 4.512 0.947 0.159 C12 58L 8 58L C11 C9 C 0 1 Y N N -24.152 -25.393 -0.221 4.372 -0.249 0.838 C11 58L 9 58L C14 C10 C 0 1 Y N N -23.525 -23.061 -1.626 2.134 1.094 -0.073 C14 58L 10 58L C9 C11 C 0 1 Y N N -24.403 -23.989 -2.206 1.994 -0.099 0.612 C9 58L 11 58L O16 O1 O 0 1 N N N -26.626 -23.150 -5.599 -1.168 -3.447 -0.016 O16 58L 12 58L N17 N1 N 0 1 N N N -25.620 -21.219 -6.150 -2.183 -1.525 0.272 N17 58L 13 58L C18 C12 C 0 1 Y N N -24.705 -20.186 -5.891 -2.233 -0.140 0.378 C18 58L 14 58L C19 C13 C 0 1 Y N N -23.996 -19.751 -7.009 -3.010 0.396 1.408 C19 58L 15 58L C1 C14 C 0 1 Y N N -22.805 -18.175 -5.611 -2.458 2.619 0.696 C1 58L 16 58L C2 C15 C 0 1 Y N N -23.511 -18.621 -4.493 -1.692 2.108 -0.325 C2 58L 17 58L C3 C16 C 0 1 Y N N -24.467 -19.628 -4.636 -1.568 0.719 -0.497 C3 58L 18 58L O5 O2 O 0 1 N N N -25.475 -19.159 -2.649 -0.788 0.844 -2.658 O5 58L 19 58L N6 N2 N 0 1 N N N -25.408 -21.307 -3.183 0.103 -0.795 -1.525 N6 58L 20 58L H1 H1 H 0 1 N N N -23.980 -22.240 -4.367 0.993 -2.349 -0.435 H1 58L 21 58L H2 H2 H 0 1 N N N -26.025 -24.236 -3.390 -0.101 0.146 0.941 H2 58L 22 58L H3 H3 H 0 1 N N N -24.427 -24.526 -4.157 0.627 -1.240 1.789 H3 58L 23 58L H4 H4 H 0 1 N N N -25.344 -25.894 -1.921 3.004 -1.705 1.597 H4 58L 24 58L H5 H5 H 0 1 N N N -22.319 -22.571 0.085 3.501 2.560 -0.814 H5 58L 25 58L H6 H6 H 0 1 N N N -22.499 -18.390 -7.726 -3.713 2.162 2.377 H6 58L 26 58L H7 H7 H 0 1 N N N -22.872 -24.636 1.330 5.496 1.359 -0.012 H7 58L 27 58L H8 H8 H 0 1 N N N -24.403 -26.298 0.312 5.247 -0.775 1.190 H8 58L 28 58L H9 H9 H 0 1 N N N -23.264 -22.160 -2.161 1.259 1.620 -0.425 H9 58L 29 58L H10 H10 H 0 1 N N N -26.173 -21.177 -6.982 -3.008 -2.011 0.422 H10 58L 30 58L H11 H11 H 0 1 N N N -24.179 -20.193 -7.977 -3.534 -0.266 2.082 H11 58L 31 58L H12 H12 H 0 1 N N N -22.069 -17.392 -5.506 -2.552 3.688 0.817 H12 58L 32 58L H13 H13 H 0 1 N N N -23.319 -18.189 -3.522 -1.187 2.779 -1.003 H13 58L 33 58L H14 H14 H 0 1 N N N -25.906 -21.514 -2.341 0.636 -1.034 -2.300 H14 58L 34 # 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 58L C19 C20 DOUB Y N 1 58L C19 C18 SING Y N 2 58L C20 C1 SING Y N 3 58L N17 C18 SING N N 4 58L N17 C15 SING N N 5 58L C18 C3 DOUB Y N 6 58L C1 C2 DOUB Y N 7 58L O16 C15 DOUB N N 8 58L C15 C7 SING N N 9 58L C3 C2 SING Y N 10 58L C3 C4 SING N N 11 58L C7 C8 SING N N 12 58L C7 N6 SING N N 13 58L C8 C9 SING N N 14 58L C4 N6 SING N N 15 58L C4 O5 DOUB N N 16 58L C9 C14 DOUB Y N 17 58L C9 C10 SING Y N 18 58L C14 C13 SING Y N 19 58L C10 C11 DOUB Y N 20 58L C13 C12 DOUB Y N 21 58L C11 C12 SING Y N 22 58L C7 H1 SING N N 23 58L C8 H2 SING N N 24 58L C8 H3 SING N N 25 58L C10 H4 SING N N 26 58L C13 H5 SING N N 27 58L C20 H6 SING N N 28 58L C12 H7 SING N N 29 58L C11 H8 SING N N 30 58L C14 H9 SING N N 31 58L N17 H10 SING N N 32 58L C19 H11 SING N N 33 58L C1 H12 SING N N 34 58L C2 H13 SING N N 35 58L N6 H14 SING N N 36 # 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 58L SMILES ACDLabs 12.01 "C2(NC(Cc1ccccc1)C(=O)Nc3c2cccc3)=O" 58L InChI InChI 1.03 "InChI=1S/C16H14N2O2/c19-15-12-8-4-5-9-13(12)17-16(20)14(18-15)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,17,20)(H,18,19)/t14-/m0/s1" 58L InChIKey InChI 1.03 IOYQGXYNQRRATP-AWEZNQCLSA-N 58L SMILES_CANONICAL CACTVS 3.385 "O=C1Nc2ccccc2C(=O)N[C@H]1Cc3ccccc3" 58L SMILES CACTVS 3.385 "O=C1Nc2ccccc2C(=O)N[CH]1Cc3ccccc3" 58L SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)C[C@H]2C(=O)Nc3ccccc3C(=O)N2" 58L SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)CC2C(=O)Nc3ccccc3C(=O)N2" # 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 58L "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-3-benzyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione" 58L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(3S)-3-(phenylmethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-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 58L "Create component" 2015-08-20 EBI 58L "Initial release" 2015-11-25 RCSB #