data_52T # _chem_comp.id 52T _chem_comp.name "(4R,7R)-7-hydroxy-1-(4-methoxybenzyl)-7-methyl-4,5,6,7-tetrahydro-1H-benzotriazol-4-yl propan-2-ylcarbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H26 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-20 _chem_comp.pdbx_modified_date 2016-01-08 _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 374.434 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 52T _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 5CLS _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 52T C8 C1 C 0 1 N N N 25.352 21.443 15.199 2.119 0.674 -1.808 C8 52T 1 52T C5 C2 C 0 1 Y N N 25.013 19.950 15.076 3.193 0.013 -0.982 C5 52T 2 52T C6 C3 C 0 1 Y N N 26.024 18.980 14.926 3.871 0.740 -0.022 C6 52T 3 52T C7 C4 C 0 1 Y N N 25.693 17.587 14.826 4.855 0.137 0.737 C7 52T 4 52T C2 C5 C 0 1 Y N N 24.335 17.229 14.942 5.163 -1.201 0.534 C2 52T 5 52T C3 C6 C 0 1 Y N N 23.383 18.183 15.143 4.481 -1.929 -0.430 C3 52T 6 52T C4 C7 C 0 1 Y N N 23.691 19.552 15.225 3.493 -1.322 -1.182 C4 52T 7 52T O4 O1 O 0 1 N N N 23.920 15.924 14.935 6.131 -1.797 1.278 O4 52T 8 52T C1 C8 C 0 1 N N N 24.939 14.962 15.181 6.395 -3.177 1.015 C1 52T 9 52T N1 N1 N 0 1 Y N N 26.366 21.553 16.275 0.806 0.378 -1.230 N1 52T 10 52T C11 C9 C 0 1 Y N N 26.532 21.306 17.554 0.103 1.181 -0.414 C11 52T 11 52T C12 C10 C 0 1 Y N N 27.925 21.635 17.935 -1.046 0.521 -0.123 C12 52T 12 52T N3 N2 N 0 1 Y N N 28.549 22.035 16.806 -0.991 -0.641 -0.765 N3 52T 13 52T N2 N3 N 0 1 Y N N 27.595 22.017 15.787 0.119 -0.698 -1.420 N2 52T 14 52T C13 C11 C 0 1 N N R 28.413 21.535 19.331 -2.132 1.067 0.766 C13 52T 15 52T C10 C12 C 0 1 N N R 25.511 20.720 18.492 0.454 2.546 0.115 C10 52T 16 52T C14 C13 C 0 1 N N N 27.436 20.727 20.199 -1.916 2.578 0.920 C14 52T 17 52T C15 C14 C 0 1 N N N 25.956 21.051 19.915 -0.461 2.852 1.307 C15 52T 18 52T O1 O2 O 0 1 N N N 24.134 21.108 18.229 1.819 2.562 0.538 O1 52T 19 52T C9 C15 C 0 1 N N N 25.663 19.178 18.271 0.242 3.593 -0.980 C9 52T 20 52T O2 O3 O 0 1 N N N 29.717 20.960 19.403 -3.429 0.816 0.164 O2 52T 21 52T C16 C16 C 0 1 N N N 30.569 21.511 20.423 -4.037 -0.343 0.481 C16 52T 22 52T O3 O4 O 0 1 N N N 30.173 22.536 20.961 -3.498 -1.123 1.240 O3 52T 23 52T N4 N4 N 0 1 N N N 31.689 20.803 20.663 -5.243 -0.636 -0.044 N4 52T 24 52T C17 C17 C 0 1 N N N 32.691 21.068 21.688 -5.904 -1.897 0.301 C17 52T 25 52T C19 C18 C 0 1 N N N 34.088 21.178 21.065 -7.417 -1.744 0.128 C19 52T 26 52T C18 C19 C 0 1 N N N 32.611 19.973 22.763 -5.396 -3.008 -0.621 C18 52T 27 52T H1 H1 H 0 1 N N N 25.761 21.820 14.250 2.279 1.753 -1.814 H1 52T 28 52T H2 H2 H 0 1 N N N 24.452 22.017 15.464 2.161 0.295 -2.829 H2 52T 29 52T H3 H3 H 0 1 N N N 27.058 19.288 14.886 3.631 1.782 0.136 H3 52T 30 52T H4 H4 H 0 1 N N N 26.457 16.840 14.668 5.385 0.706 1.486 H4 52T 31 52T H5 H5 H 0 1 N N N 22.353 17.876 15.243 4.718 -2.970 -0.590 H5 52T 32 52T H6 H6 H 0 1 N N N 22.914 20.281 15.401 2.959 -1.889 -1.930 H6 52T 33 52T H7 H7 H 0 1 N N N 24.504 13.952 15.154 6.708 -3.295 -0.022 H7 52T 34 52T H8 H8 H 0 1 N N N 25.717 15.047 14.408 7.187 -3.528 1.676 H8 52T 35 52T H9 H9 H 0 1 N N N 25.383 15.144 16.171 5.490 -3.759 1.190 H9 52T 36 52T H10 H10 H 0 1 N N N 28.455 22.552 19.748 -2.082 0.586 1.743 H10 52T 37 52T H11 H11 H 0 1 N N N 27.602 19.657 20.007 -2.140 3.075 -0.023 H11 52T 38 52T H12 H12 H 0 1 N N N 27.645 20.947 21.256 -2.577 2.961 1.698 H12 52T 39 52T H13 H13 H 0 1 N N N 25.798 22.126 20.086 -0.184 2.218 2.149 H13 52T 40 52T H14 H14 H 0 1 N N N 25.335 20.473 20.615 -0.351 3.899 1.590 H14 52T 41 52T H15 H15 H 0 1 N N N 23.561 20.695 18.865 2.112 3.413 0.890 H15 52T 42 52T H16 H16 H 0 1 N N N 24.952 18.643 18.918 -0.802 3.585 -1.293 H16 52T 43 52T H17 H17 H 0 1 N N N 25.455 18.936 17.218 0.497 4.580 -0.594 H17 52T 44 52T H18 H18 H 0 1 N N N 26.689 18.871 18.521 0.879 3.361 -1.834 H18 52T 45 52T H19 H19 H 0 1 N N N 31.851 20.010 20.075 -5.673 -0.013 -0.650 H19 52T 46 52T H20 H20 H 0 1 N N N 32.460 22.030 22.170 -5.681 -2.154 1.336 H20 52T 47 52T H21 H21 H 0 1 N N N 34.827 21.378 21.855 -7.640 -1.488 -0.908 H21 52T 48 52T H22 H22 H 0 1 N N N 34.339 20.234 20.558 -7.909 -2.682 0.384 H22 52T 49 52T H23 H23 H 0 1 N N N 34.100 22.001 20.335 -7.779 -0.952 0.784 H23 52T 50 52T H24 H24 H 0 1 N N N 33.365 20.166 23.541 -4.319 -3.118 -0.498 H24 52T 51 52T H25 H25 H 0 1 N N N 31.608 19.976 23.215 -5.888 -3.947 -0.364 H25 52T 52 52T H26 H26 H 0 1 N N N 32.802 18.993 22.302 -5.619 -2.752 -1.656 H26 52T 53 # 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 52T C7 C6 DOUB Y N 1 52T C7 C2 SING Y N 2 52T C6 C5 SING Y N 3 52T O4 C2 SING N N 4 52T O4 C1 SING N N 5 52T C2 C3 DOUB Y N 6 52T C5 C8 SING N N 7 52T C5 C4 DOUB Y N 8 52T C3 C4 SING Y N 9 52T C8 N1 SING N N 10 52T N2 N1 SING Y N 11 52T N2 N3 DOUB Y N 12 52T N1 C11 SING Y N 13 52T N3 C12 SING Y N 14 52T C11 C12 DOUB Y N 15 52T C11 C10 SING N N 16 52T C12 C13 SING N N 17 52T O1 C10 SING N N 18 52T C9 C10 SING N N 19 52T C10 C15 SING N N 20 52T C13 O2 SING N N 21 52T C13 C14 SING N N 22 52T O2 C16 SING N N 23 52T C15 C14 SING N N 24 52T C16 N4 SING N N 25 52T C16 O3 DOUB N N 26 52T N4 C17 SING N N 27 52T C19 C17 SING N N 28 52T C17 C18 SING N N 29 52T C8 H1 SING N N 30 52T C8 H2 SING N N 31 52T C6 H3 SING N N 32 52T C7 H4 SING N N 33 52T C3 H5 SING N N 34 52T C4 H6 SING N N 35 52T C1 H7 SING N N 36 52T C1 H8 SING N N 37 52T C1 H9 SING N N 38 52T C13 H10 SING N N 39 52T C14 H11 SING N N 40 52T C14 H12 SING N N 41 52T C15 H13 SING N N 42 52T C15 H14 SING N N 43 52T O1 H15 SING N N 44 52T C9 H16 SING N N 45 52T C9 H17 SING N N 46 52T C9 H18 SING N N 47 52T N4 H19 SING N N 48 52T C17 H20 SING N N 49 52T C19 H21 SING N N 50 52T C19 H22 SING N N 51 52T C19 H23 SING N N 52 52T C18 H24 SING N N 53 52T C18 H25 SING N N 54 52T C18 H26 SING N N 55 # 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 52T SMILES ACDLabs 12.01 "C(n2c1c(C(OC(NC(C)C)=O)CCC1(O)C)nn2)c3ccc(cc3)OC" 52T InChI InChI 1.03 "InChI=1S/C19H26N4O4/c1-12(2)20-18(24)27-15-9-10-19(3,25)17-16(15)21-22-23(17)11-13-5-7-14(26-4)8-6-13/h5-8,12,15,25H,9-11H2,1-4H3,(H,20,24)/t15-,19-/m1/s1" 52T InChIKey InChI 1.03 CDAJJINZTVFCPA-DNVCBOLYSA-N 52T SMILES_CANONICAL CACTVS 3.385 "COc1ccc(Cn2nnc3[C@@H](CC[C@@](C)(O)c23)OC(=O)NC(C)C)cc1" 52T SMILES CACTVS 3.385 "COc1ccc(Cn2nnc3[CH](CC[C](C)(O)c23)OC(=O)NC(C)C)cc1" 52T SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)NC(=O)O[C@@H]1CC[C@@](c2c1nnn2Cc3ccc(cc3)OC)(C)O" 52T SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)NC(=O)OC1CCC(c2c1nnn2Cc3ccc(cc3)OC)(C)O" # 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 52T "SYSTEMATIC NAME" ACDLabs 12.01 "(4R,7R)-7-hydroxy-1-(4-methoxybenzyl)-7-methyl-4,5,6,7-tetrahydro-1H-benzotriazol-4-yl propan-2-ylcarbamate" 52T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[(4R,7R)-1-[(4-methoxyphenyl)methyl]-7-methyl-7-oxidanyl-5,6-dihydro-4H-benzotriazol-4-yl] N-propan-2-ylcarbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 52T "Create component" 2015-07-20 EBI 52T "Initial release" 2016-01-13 RCSB #