data_996 # _chem_comp.id 996 _chem_comp.name "N-[(2S,3R)-4-{[(4S)-2-(2,2-dimethylpropyl)-6,6-dimethyl-4,5,6,7-tetrahydro-2H-indazol-4-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H40 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-22 _chem_comp.pdbx_modified_date 2012-10-26 _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 440.621 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 996 _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 4EWO _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 996 O21 O21 O 0 1 N N N 7.404 2.246 -18.346 -2.380 0.831 -2.021 O21 996 1 996 C6 C6 C 0 1 N N N 6.450 1.556 -17.896 -2.305 1.329 -0.917 C6 996 2 996 C5 C5 C 0 1 N N N 6.608 0.534 -16.748 -1.926 2.780 -0.769 C5 996 3 996 N7 N7 N 0 1 N N N 5.214 1.671 -18.353 -2.565 0.585 0.176 N7 996 4 996 C8 C8 C 0 1 N N S 4.818 2.550 -19.494 -2.939 -0.824 0.032 C8 996 5 996 C13 C13 C 0 1 N N N 4.093 1.695 -20.528 -4.218 -0.930 -0.800 C13 996 6 996 C22 C22 C 0 1 Y N N 4.937 0.493 -21.011 -5.359 -0.290 -0.051 C22 996 7 996 C23 C23 C 0 1 Y N N 6.321 0.569 -21.233 -5.632 1.054 -0.225 C23 996 8 996 C24 C24 C 0 1 Y N N 7.022 -0.621 -21.620 -6.677 1.641 0.463 C24 996 9 996 C25 C25 C 0 1 Y N N 6.318 -1.820 -21.830 -7.450 0.885 1.324 C25 996 10 996 C26 C26 C 0 1 Y N N 4.954 -1.868 -21.580 -7.177 -0.459 1.497 C26 996 11 996 C27 C27 C 0 1 Y N N 4.236 -0.712 -21.199 -6.135 -1.048 0.805 C27 996 12 996 C9 C9 C 0 1 N N R 3.928 3.697 -18.938 -1.810 -1.582 -0.671 C9 996 13 996 O1 O1 O 0 1 N N N 3.553 4.633 -19.989 -2.175 -2.956 -0.812 O1 996 14 996 C10 C10 C 0 1 N N N 4.738 4.489 -17.886 -0.530 -1.476 0.161 C10 996 15 996 N11 N11 N 0 1 N N N 3.938 5.615 -17.435 0.581 -2.100 -0.569 N11 996 16 996 C12 C12 C 0 1 N N S 4.665 6.796 -16.989 1.829 -2.018 0.201 C12 996 17 996 C17 C17 C 0 1 Y N N 5.610 7.327 -18.023 2.513 -0.702 -0.077 C17 996 18 996 C16 C16 C 0 1 Y N N 6.988 7.718 -17.773 3.893 -0.575 -0.308 C16 996 19 996 C14 C14 C 0 1 N N N 7.605 7.598 -16.391 4.849 -1.742 -0.300 C14 996 20 996 C2 C2 C 0 1 N N N 6.466 7.567 -15.338 4.158 -2.924 0.392 C2 996 21 996 C3 C3 C 0 1 N N N 5.828 8.949 -15.161 4.006 -2.621 1.884 C3 996 22 996 C4 C4 C 0 1 N N N 7.165 7.205 -14.009 5.004 -4.185 0.213 C4 996 23 996 C15 C15 C 0 1 N N N 5.560 6.381 -15.752 2.776 -3.148 -0.224 C15 996 24 996 N20 N20 N 0 1 Y N N 7.531 8.147 -18.950 4.157 0.682 -0.516 N20 996 25 996 N19 N19 N 0 1 Y N N 6.491 8.031 -19.892 2.956 1.402 -0.423 N19 996 26 996 C18 C18 C 0 1 Y N N 5.299 7.544 -19.385 1.963 0.525 -0.152 C18 996 27 996 C28 C28 C 0 1 N N N 6.877 8.454 -21.227 2.804 2.849 -0.590 C28 996 28 996 C29 C29 C 0 1 N N N 6.512 9.898 -21.567 3.746 3.575 0.373 C29 996 29 996 C30 C30 C 0 1 N N N 5.019 10.198 -21.301 5.191 3.176 0.070 C30 996 30 996 C31 C31 C 0 1 N N N 7.399 10.877 -20.731 3.587 5.087 0.199 C31 996 31 996 C32 C32 C 0 1 N N N 6.776 10.077 -23.057 3.400 3.189 1.812 C32 996 32 996 H1 H1 H 0 1 N N N 7.655 0.519 -16.411 -1.760 3.214 -1.754 H1 996 33 996 H2 H2 H 0 1 N N N 5.957 0.822 -15.909 -2.732 3.316 -0.266 H2 996 34 996 H3 H3 H 0 1 N N N 6.324 -0.466 -17.106 -1.014 2.859 -0.178 H3 996 35 996 H4 H4 H 0 1 N N N 4.498 1.135 -17.906 -2.505 0.983 1.059 H4 996 36 996 H5 H5 H 0 1 N N N 5.717 2.988 -19.952 -3.109 -1.258 1.017 H5 996 37 996 H6 H6 H 0 1 N N N 3.850 2.325 -21.396 -4.076 -0.418 -1.752 H6 996 38 996 H7 H7 H 0 1 N N N 3.164 1.314 -20.079 -4.448 -1.980 -0.983 H7 996 39 996 H8 H8 H 0 1 N N N 6.847 1.505 -21.115 -5.028 1.646 -0.897 H8 996 40 996 H9 H9 H 0 1 N N N 8.094 -0.596 -21.751 -6.891 2.691 0.328 H9 996 41 996 H10 H10 H 0 1 N N N 6.836 -2.699 -22.184 -8.266 1.344 1.862 H10 996 42 996 H11 H11 H 0 1 N N N 4.431 -2.808 -21.679 -7.780 -1.050 2.171 H11 996 43 996 H12 H12 H 0 1 N N N 3.166 -0.753 -21.055 -5.922 -2.098 0.941 H12 996 44 996 H13 H13 H 0 1 N N N 3.034 3.267 -18.464 -1.640 -1.148 -1.656 H13 996 45 996 H14 H14 H 0 1 N N N 3.011 5.321 -19.622 -2.342 -3.407 0.027 H14 996 46 996 H15 H15 H 0 1 N N N 4.974 3.837 -17.032 -0.301 -0.427 0.344 H15 996 47 996 H16 H16 H 0 1 N N N 5.672 4.855 -18.337 -0.672 -1.988 1.113 H16 996 48 996 H17 H17 H 0 1 N N N 3.348 5.891 -18.194 0.366 -3.057 -0.807 H17 996 49 996 H19 H19 H 0 1 N N N 3.967 7.586 -16.675 1.611 -2.102 1.265 H19 996 50 996 H20 H20 H 0 1 N N N 8.193 6.670 -16.328 5.105 -2.015 -1.324 H20 996 51 996 H21 H21 H 0 1 N N N 8.260 8.461 -16.202 5.753 -1.474 0.247 H21 996 52 996 H22 H22 H 0 1 N N N 5.027 8.890 -14.409 3.405 -1.721 2.013 H22 996 53 996 H23 H23 H 0 1 N N N 6.593 9.666 -14.826 3.515 -3.460 2.377 H23 996 54 996 H24 H24 H 0 1 N N N 5.407 9.284 -16.120 4.990 -2.466 2.326 H24 996 55 996 H25 H25 H 0 1 N N N 6.419 7.162 -13.202 5.988 -4.029 0.656 H25 996 56 996 H26 H26 H 0 1 N N N 7.655 6.225 -14.108 4.514 -5.025 0.704 H26 996 57 996 H27 H27 H 0 1 N N N 7.919 7.970 -13.771 5.115 -4.400 -0.850 H27 996 58 996 H28 H28 H 0 1 N N N 4.911 6.105 -14.908 2.377 -4.103 0.117 H28 996 59 996 H29 H29 H 0 1 N N N 6.188 5.521 -16.028 2.861 -3.159 -1.311 H29 996 60 996 H30 H30 H 0 1 N N N 4.365 7.373 -19.900 0.919 0.764 -0.020 H30 996 61 996 H31 H31 H 0 1 N N N 6.380 7.794 -21.953 3.050 3.125 -1.615 H31 996 62 996 H32 H32 H 0 1 N N N 7.968 8.345 -21.320 1.774 3.134 -0.374 H32 996 63 996 H33 H33 H 0 1 N N N 4.805 10.075 -20.229 5.437 3.451 -0.955 H33 996 64 996 H34 H34 H 0 1 N N N 4.793 11.231 -21.603 5.862 3.693 0.756 H34 996 65 996 H35 H35 H 0 1 N N N 4.396 9.502 -21.882 5.304 2.099 0.194 H35 996 66 996 H36 H36 H 0 1 N N N 7.195 10.733 -19.660 3.833 5.362 -0.827 H36 996 67 996 H37 H37 H 0 1 N N N 8.461 10.672 -20.933 2.557 5.371 0.414 H37 996 68 996 H38 H38 H 0 1 N N N 7.166 11.914 -21.013 4.258 5.604 0.885 H38 996 69 996 H39 H39 H 0 1 N N N 7.835 9.868 -23.270 4.071 3.706 2.498 H39 996 70 996 H40 H40 H 0 1 N N N 6.143 9.381 -23.628 2.370 3.473 2.028 H40 996 71 996 H41 H41 H 0 1 N N N 6.540 11.111 -23.349 3.513 2.112 1.937 H41 996 72 # 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 996 C32 C29 SING N N 1 996 C25 C24 DOUB Y N 2 996 C25 C26 SING Y N 3 996 C24 C23 SING Y N 4 996 C26 C27 DOUB Y N 5 996 C29 C30 SING N N 6 996 C29 C28 SING N N 7 996 C29 C31 SING N N 8 996 C23 C22 DOUB Y N 9 996 C28 N19 SING N N 10 996 C27 C22 SING Y N 11 996 C22 C13 SING N N 12 996 C13 C8 SING N N 13 996 O1 C9 SING N N 14 996 N19 C18 SING Y N 15 996 N19 N20 SING Y N 16 996 C8 C9 SING N N 17 996 C8 N7 SING N N 18 996 C18 C17 DOUB Y N 19 996 N20 C16 DOUB Y N 20 996 C9 C10 SING N N 21 996 N7 C6 SING N N 22 996 O21 C6 DOUB N N 23 996 C17 C16 SING Y N 24 996 C17 C12 SING N N 25 996 C6 C5 SING N N 26 996 C10 N11 SING N N 27 996 C16 C14 SING N N 28 996 N11 C12 SING N N 29 996 C12 C15 SING N N 30 996 C14 C2 SING N N 31 996 C15 C2 SING N N 32 996 C2 C3 SING N N 33 996 C2 C4 SING N N 34 996 C5 H1 SING N N 35 996 C5 H2 SING N N 36 996 C5 H3 SING N N 37 996 N7 H4 SING N N 38 996 C8 H5 SING N N 39 996 C13 H6 SING N N 40 996 C13 H7 SING N N 41 996 C23 H8 SING N N 42 996 C24 H9 SING N N 43 996 C25 H10 SING N N 44 996 C26 H11 SING N N 45 996 C27 H12 SING N N 46 996 C9 H13 SING N N 47 996 O1 H14 SING N N 48 996 C10 H15 SING N N 49 996 C10 H16 SING N N 50 996 N11 H17 SING N N 51 996 C12 H19 SING N N 52 996 C14 H20 SING N N 53 996 C14 H21 SING N N 54 996 C3 H22 SING N N 55 996 C3 H23 SING N N 56 996 C3 H24 SING N N 57 996 C4 H25 SING N N 58 996 C4 H26 SING N N 59 996 C4 H27 SING N N 60 996 C15 H28 SING N N 61 996 C15 H29 SING N N 62 996 C18 H30 SING N N 63 996 C28 H31 SING N N 64 996 C28 H32 SING N N 65 996 C30 H33 SING N N 66 996 C30 H34 SING N N 67 996 C30 H35 SING N N 68 996 C31 H36 SING N N 69 996 C31 H37 SING N N 70 996 C31 H38 SING N N 71 996 C32 H39 SING N N 72 996 C32 H40 SING N N 73 996 C32 H41 SING N N 74 # 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 996 SMILES ACDLabs 12.01 "O=C(NC(Cc1ccccc1)C(O)CNC3c2cn(nc2CC(C3)(C)C)CC(C)(C)C)C" 996 InChI InChI 1.03 "InChI=1S/C26H40N4O2/c1-18(31)28-21(12-19-10-8-7-9-11-19)24(32)15-27-22-13-26(5,6)14-23-20(22)16-30(29-23)17-25(2,3)4/h7-11,16,21-22,24,27,32H,12-15,17H2,1-6H3,(H,28,31)/t21-,22-,24+/m0/s1" 996 InChIKey InChI 1.03 RUVGZLLBYDXKFE-WPFOTENUSA-N 996 SMILES_CANONICAL CACTVS 3.370 "CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]2CC(C)(C)Cc3nn(CC(C)(C)C)cc23" 996 SMILES CACTVS 3.370 "CC(=O)N[CH](Cc1ccccc1)[CH](O)CN[CH]2CC(C)(C)Cc3nn(CC(C)(C)C)cc23" 996 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)N[C@@H](Cc1ccccc1)[C@@H](CN[C@H]2CC(Cc3c2cn(n3)CC(C)(C)C)(C)C)O" 996 SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)NC(Cc1ccccc1)C(CNC2CC(Cc3c2cn(n3)CC(C)(C)C)(C)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 996 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S,3R)-4-{[(4S)-2-(2,2-dimethylpropyl)-6,6-dimethyl-4,5,6,7-tetrahydro-2H-indazol-4-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]acetamide" 996 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(2S,3R)-4-[[(4S)-2-(2,2-dimethylpropyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-3-oxidanyl-1-phenyl-butan-2-yl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 996 "Create component" 2012-05-22 RCSB 996 "Initial release" 2012-10-26 RCSB #