data_L52 # _chem_comp.id L52 _chem_comp.name "N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(4-phenylbuta-1,3-diyn-1-yl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 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 2012-07-13 _chem_comp.pdbx_modified_date 2013-05-10 _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 347.367 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L52 _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 4FW3 _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 L52 O2 O2 O 0 1 N N N 15.740 16.172 11.333 -5.628 -2.179 0.233 O2 L52 1 L52 C19 C19 C 0 1 N N N 14.713 15.955 11.962 -6.302 -1.173 0.169 C19 L52 2 L52 N2 N2 N 0 1 N N N 14.045 14.700 11.822 -7.645 -1.255 0.245 N2 L52 3 L52 O3 O3 O 0 1 N N N 14.556 13.897 10.873 -8.270 -2.516 0.400 O3 L52 4 L52 C18 C18 C 0 1 N N S 14.029 16.950 12.921 -5.637 0.171 0.010 C18 L52 5 L52 C20 C20 C 0 1 N N N 13.711 18.273 12.144 -6.117 0.827 -1.286 C20 L52 6 L52 N3 N3 N 0 1 N N N 12.894 19.175 12.946 -5.381 2.080 -1.502 N3 L52 7 L52 N1 N1 N 0 1 N N N 14.919 17.177 14.064 -4.184 -0.007 -0.041 N1 L52 8 L52 C1 C1 C 0 1 N N N 15.067 16.307 15.160 -3.369 1.003 0.321 C1 L52 9 L52 O1 O1 O 0 1 N N N 14.392 15.280 15.192 -3.839 2.062 0.690 O1 L52 10 L52 C2 C2 C 0 1 Y N N 16.025 16.648 16.255 -1.905 0.825 0.270 C2 L52 11 L52 C7 C7 C 0 1 Y N N 15.652 16.395 17.582 -1.059 1.873 0.646 C7 L52 12 L52 C6 C6 C 0 1 Y N N 16.581 16.596 18.616 0.296 1.709 0.599 C6 L52 13 L52 C5 C5 C 0 1 Y N N 17.887 17.024 18.314 0.838 0.489 0.174 C5 L52 14 L52 C4 C4 C 0 1 Y N N 18.244 17.311 16.987 -0.010 -0.560 -0.201 C4 L52 15 L52 C3 C3 C 0 1 Y N N 17.311 17.133 15.962 -1.364 -0.395 -0.149 C3 L52 16 L52 C8 C8 C 0 1 N N N 18.875 17.096 19.316 2.259 0.316 0.124 C8 L52 17 L52 C9 C9 C 0 1 N N N 19.789 17.172 20.073 3.423 0.174 0.083 C9 L52 18 L52 C10 C10 C 0 1 N N N 20.780 17.251 20.999 4.789 0.007 0.035 C10 L52 19 L52 C11 C11 C 0 1 N N N 21.582 17.322 21.874 5.954 -0.135 -0.007 C11 L52 20 L52 C12 C12 C 0 1 Y N N 22.461 17.398 22.975 7.375 -0.308 -0.057 C12 L52 21 L52 C17 C17 C 0 1 Y N N 23.837 17.651 22.798 8.224 0.736 0.323 C17 L52 22 L52 C16 C16 C 0 1 Y N N 24.680 17.731 23.920 9.591 0.561 0.272 C16 L52 23 L52 C15 C15 C 0 1 Y N N 24.158 17.557 25.209 10.123 -0.644 -0.153 C15 L52 24 L52 C14 C14 C 0 1 Y N N 22.788 17.302 25.385 9.289 -1.682 -0.530 C14 L52 25 L52 C13 C13 C 0 1 Y N N 21.937 17.222 24.273 7.920 -1.525 -0.480 C13 L52 26 L52 H12 H12 H 0 1 N N N 13.260 14.440 12.385 -8.184 -0.450 0.194 H12 L52 27 L52 H13 H13 H 0 1 N N N 15.322 14.308 10.489 -9.235 -2.474 0.445 H13 L52 28 L52 H1 H1 H 0 1 N N N 13.081 16.513 13.268 -5.896 0.806 0.857 H1 L52 29 L52 H15 H15 H 0 1 N N N 14.656 18.776 11.890 -5.938 0.152 -2.123 H15 L52 30 L52 H14 H14 H 0 1 N N N 13.169 18.024 11.220 -7.183 1.040 -1.212 H14 L52 31 L52 H16 H16 H 0 1 N N N 12.708 20.008 12.426 -5.679 2.533 -2.352 H16 L52 32 L52 H17 H17 H 0 1 N N N 12.031 18.726 13.177 -5.478 2.697 -0.710 H17 L52 33 L52 H2 H2 H 0 1 N N N 15.463 18.016 14.065 -3.809 -0.852 -0.335 H2 L52 34 L52 H6 H6 H 0 1 N N N 14.655 16.047 17.808 -1.478 2.813 0.973 H6 L52 35 L52 H5 H5 H 0 1 N N N 16.293 16.422 19.642 0.948 2.519 0.888 H5 L52 36 L52 H4 H4 H 0 1 N N N 19.237 17.668 16.759 0.408 -1.501 -0.529 H4 L52 37 L52 H3 H3 H 0 1 N N N 17.579 17.369 14.943 -2.018 -1.206 -0.435 H3 L52 38 L52 H11 H11 H 0 1 N N N 24.241 17.783 21.805 7.811 1.677 0.654 H11 L52 39 L52 H10 H10 H 0 1 N N N 25.734 17.927 23.788 10.248 1.367 0.564 H10 L52 40 L52 H9 H9 H 0 1 N N N 24.810 17.619 26.068 11.194 -0.775 -0.191 H9 L52 41 L52 H8 H8 H 0 1 N N N 22.389 17.167 26.379 9.711 -2.619 -0.861 H8 L52 42 L52 H7 H7 H 0 1 N N N 20.884 17.026 24.410 7.270 -2.337 -0.771 H7 L52 43 # 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 L52 O3 N2 SING N N 1 L52 O2 C19 DOUB N N 2 L52 N2 C19 SING N N 3 L52 C19 C18 SING N N 4 L52 C20 C18 SING N N 5 L52 C20 N3 SING N N 6 L52 C18 N1 SING N N 7 L52 N1 C1 SING N N 8 L52 C1 O1 DOUB N N 9 L52 C1 C2 SING N N 10 L52 C3 C2 DOUB Y N 11 L52 C3 C4 SING Y N 12 L52 C2 C7 SING Y N 13 L52 C4 C5 DOUB Y N 14 L52 C7 C6 DOUB Y N 15 L52 C5 C6 SING Y N 16 L52 C5 C8 SING N N 17 L52 C8 C9 TRIP N N 18 L52 C9 C10 SING N N 19 L52 C10 C11 TRIP N N 20 L52 C11 C12 SING N N 21 L52 C17 C12 DOUB Y N 22 L52 C17 C16 SING Y N 23 L52 C12 C13 SING Y N 24 L52 C16 C15 DOUB Y N 25 L52 C13 C14 DOUB Y N 26 L52 C15 C14 SING Y N 27 L52 N2 H12 SING N N 28 L52 O3 H13 SING N N 29 L52 C18 H1 SING N N 30 L52 C20 H15 SING N N 31 L52 C20 H14 SING N N 32 L52 N3 H16 SING N N 33 L52 N3 H17 SING N N 34 L52 N1 H2 SING N N 35 L52 C7 H6 SING N N 36 L52 C6 H5 SING N N 37 L52 C4 H4 SING N N 38 L52 C3 H3 SING N N 39 L52 C17 H11 SING N N 40 L52 C16 H10 SING N N 41 L52 C15 H9 SING N N 42 L52 C14 H8 SING N N 43 L52 C13 H7 SING N N 44 # 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 L52 SMILES ACDLabs 12.01 "O=C(NC(C(=O)NO)CN)c2ccc(C#CC#Cc1ccccc1)cc2" L52 InChI InChI 1.03 "InChI=1S/C20H17N3O3/c21-14-18(20(25)23-26)22-19(24)17-12-10-16(11-13-17)9-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,10-13,18,26H,14,21H2,(H,22,24)(H,23,25)/t18-/m0/s1" L52 InChIKey InChI 1.03 RMTUQHBOIGEBSC-SFHVURJKSA-N L52 SMILES_CANONICAL CACTVS 3.370 "NC[C@H](NC(=O)c1ccc(cc1)C#CC#Cc2ccccc2)C(=O)NO" L52 SMILES CACTVS 3.370 "NC[CH](NC(=O)c1ccc(cc1)C#CC#Cc2ccccc2)C(=O)NO" L52 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C#CC#Cc2ccc(cc2)C(=O)N[C@@H](CN)C(=O)NO" L52 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C#CC#Cc2ccc(cc2)C(=O)NC(CN)C(=O)NO" # 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 L52 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(4-phenylbuta-1,3-diyn-1-yl)benzamide" L52 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(2S)-3-azanyl-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]-4-(4-phenylbuta-1,3-diynyl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L52 "Create component" 2012-07-13 RCSB L52 "Initial release" 2013-05-15 RCSB #