data_58N # _chem_comp.id 58N _chem_comp.name "(4R)-6-(1-tert-butyl-1H-pyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H22 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-21 _chem_comp.pdbx_modified_date 2016-04-15 _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 298.383 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 58N _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 5DBM _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 58N CAT C1 C 0 1 N N N 65.291 62.427 32.189 -4.708 0.171 1.744 CAT 58N 1 58N CAS C2 C 0 1 N N N 66.190 63.239 31.290 -4.555 -0.227 0.275 CAS 58N 2 58N CAU C3 C 0 1 N N N 67.425 62.404 30.881 -5.123 -1.632 0.065 CAU 58N 3 58N CAV C4 C 0 1 N N N 66.627 64.462 32.102 -5.317 0.767 -0.605 CAV 58N 4 58N NAQ N1 N 0 1 Y N N 65.372 63.688 30.069 -3.136 -0.214 -0.090 NAQ 58N 5 58N CAR C5 C 0 1 Y N N 65.606 63.397 28.809 -2.246 0.748 0.230 CAR 58N 6 58N NAP N2 N 0 1 Y N N 64.235 64.566 30.179 -2.468 -1.201 -0.825 NAP 58N 7 58N CAO C6 C 0 1 Y N N 63.815 64.726 28.888 -1.217 -0.847 -0.952 CAO 58N 8 58N CAN C7 C 0 1 Y N N 64.642 64.010 28.060 -1.039 0.382 -0.289 CAN 58N 9 58N CAJ C8 C 0 1 Y N N 64.656 63.950 26.697 0.230 1.145 -0.180 CAJ 58N 10 58N CAE C9 C 0 1 Y N N 63.568 63.840 25.828 1.397 0.508 0.247 CAE 58N 11 58N NAD N3 N 0 1 N N N 62.357 63.626 26.454 1.378 -0.842 0.600 NAD 58N 12 58N CAC C10 C 0 1 N N R 61.098 64.341 26.229 1.938 -1.706 -0.444 CAC 58N 13 58N CAH C11 C 0 1 N N N 59.967 63.356 26.288 2.239 -3.085 0.147 CAH 58N 14 58N CAB C12 C 0 1 N N N 61.080 65.139 24.863 3.225 -1.103 -0.999 CAB 58N 15 58N CAA C13 C 0 1 N N N 61.346 64.228 23.848 4.087 -0.586 0.123 CAA 58N 16 58N OAI O1 O 0 1 N N N 60.439 63.845 23.099 5.061 -1.212 0.484 OAI 58N 17 58N NAG N4 N 0 1 N N N 62.616 63.645 23.576 3.766 0.578 0.722 NAG 58N 18 58N CAF C14 C 0 1 Y N N 63.705 63.877 24.430 2.587 1.228 0.327 CAF 58N 19 58N CAM C15 C 0 1 Y N N 64.945 63.994 23.816 2.603 2.578 0.011 CAM 58N 20 58N CAL C16 C 0 1 Y N N 66.039 64.188 24.656 1.443 3.209 -0.402 CAL 58N 21 58N CAK C17 C 0 1 Y N N 65.880 64.162 26.046 0.264 2.499 -0.510 CAK 58N 22 58N H1 H1 H 0 1 N N N 65.857 62.095 33.071 -5.764 0.161 2.015 H1 58N 23 58N H2 H2 H 0 1 N N N 64.440 63.045 32.511 -4.166 -0.538 2.371 H2 58N 24 58N H3 H3 H 0 1 N N N 64.920 61.549 31.640 -4.304 1.172 1.894 H3 58N 25 58N H4 H4 H 0 1 N N N 67.980 62.104 31.782 -5.014 -1.916 -0.982 H4 58N 26 58N H5 H5 H 0 1 N N N 67.097 61.506 30.337 -4.581 -2.340 0.691 H5 58N 27 58N H6 H6 H 0 1 N N N 68.077 63.007 30.232 -6.179 -1.642 0.336 H6 58N 28 58N H7 H7 H 0 1 N N N 67.212 64.134 32.974 -4.912 1.768 -0.455 H7 58N 29 58N H8 H8 H 0 1 N N N 67.245 65.118 31.472 -5.208 0.484 -1.651 H8 58N 30 58N H9 H9 H 0 1 N N N 65.738 65.012 32.443 -6.372 0.757 -0.334 H9 58N 31 58N H10 H10 H 0 1 N N N 66.413 62.785 28.434 -2.452 1.645 0.795 H10 58N 32 58N H11 H11 H 0 1 N N N 62.970 65.319 28.571 -0.450 -1.405 -1.469 H11 58N 33 58N H12 H12 H 0 1 N N N 62.142 62.666 26.272 1.844 -0.992 1.482 H12 58N 34 58N H13 H13 H 0 1 N N N 60.959 65.074 27.037 1.215 -1.810 -1.252 H13 58N 35 58N H14 H14 H 0 1 N N N 60.001 62.815 27.245 1.318 -3.525 0.529 H14 58N 36 58N H15 H15 H 0 1 N N N 59.010 63.891 26.203 2.656 -3.728 -0.627 H15 58N 37 58N H16 H16 H 0 1 N N N 60.061 62.640 25.458 2.958 -2.982 0.961 H16 58N 38 58N H17 H17 H 0 1 N N N 61.851 65.924 24.876 3.772 -1.866 -1.552 H17 58N 39 58N H18 H18 H 0 1 N N N 60.092 65.597 24.708 2.978 -0.279 -1.669 H18 58N 40 58N H19 H19 H 0 1 N N N 62.733 63.065 22.770 4.335 0.957 1.410 H19 58N 41 58N H20 H20 H 0 1 N N N 65.055 63.938 22.743 3.523 3.138 0.088 H20 58N 42 58N H21 H21 H 0 1 N N N 67.017 64.360 24.231 1.461 4.261 -0.646 H21 58N 43 58N H22 H22 H 0 1 N N N 66.757 64.315 26.657 -0.636 2.995 -0.841 H22 58N 44 # 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 58N OAI CAA DOUB N N 1 58N NAG CAA SING N N 2 58N NAG CAF SING N N 3 58N CAM CAF DOUB Y N 4 58N CAM CAL SING Y N 5 58N CAA CAB SING N N 6 58N CAF CAE SING Y N 7 58N CAL CAK DOUB Y N 8 58N CAB CAC SING N N 9 58N CAE NAD SING N N 10 58N CAE CAJ DOUB Y N 11 58N CAK CAJ SING Y N 12 58N CAC CAH SING N N 13 58N CAC NAD SING N N 14 58N CAJ CAN SING N N 15 58N CAN CAR DOUB Y N 16 58N CAN CAO SING Y N 17 58N CAR NAQ SING Y N 18 58N CAO NAP DOUB Y N 19 58N NAQ NAP SING Y N 20 58N NAQ CAS SING N N 21 58N CAU CAS SING N N 22 58N CAS CAV SING N N 23 58N CAS CAT SING N N 24 58N CAT H1 SING N N 25 58N CAT H2 SING N N 26 58N CAT H3 SING N N 27 58N CAU H4 SING N N 28 58N CAU H5 SING N N 29 58N CAU H6 SING N N 30 58N CAV H7 SING N N 31 58N CAV H8 SING N N 32 58N CAV H9 SING N N 33 58N CAR H10 SING N N 34 58N CAO H11 SING N N 35 58N NAD H12 SING N N 36 58N CAC H13 SING N N 37 58N CAH H14 SING N N 38 58N CAH H15 SING N N 39 58N CAH H16 SING N N 40 58N CAB H17 SING N N 41 58N CAB H18 SING N N 42 58N NAG H19 SING N N 43 58N CAM H20 SING N N 44 58N CAL H21 SING N N 45 58N CAK H22 SING N N 46 # 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 58N SMILES ACDLabs 12.01 "CC(C)(C)n1ncc(c1)c3c2NC(C)CC(=O)Nc2ccc3" 58N InChI InChI 1.03 "InChI=1S/C17H22N4O/c1-11-8-15(22)20-14-7-5-6-13(16(14)19-11)12-9-18-21(10-12)17(2,3)4/h5-7,9-11,19H,8H2,1-4H3,(H,20,22)/t11-/m1/s1" 58N InChIKey InChI 1.03 HPSNXSAYALRMQW-LLVKDONJSA-N 58N SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CC(=O)Nc2cccc(c3cnn(c3)C(C)(C)C)c2N1" 58N SMILES CACTVS 3.385 "C[CH]1CC(=O)Nc2cccc(c3cnn(c3)C(C)(C)C)c2N1" 58N SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H]1CC(=O)Nc2cccc(c2N1)c3cnn(c3)C(C)(C)C" 58N SMILES "OpenEye OEToolkits" 1.9.2 "CC1CC(=O)Nc2cccc(c2N1)c3cnn(c3)C(C)(C)C" # 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 58N "SYSTEMATIC NAME" ACDLabs 12.01 "(4R)-6-(1-tert-butyl-1H-pyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one" 58N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(4R)-6-(1-tert-butylpyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-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 58N "Create component" 2015-08-21 RCSB 58N "Initial release" 2016-04-20 RCSB #