data_D5I # _chem_comp.id D5I _chem_comp.name "N'-(1-adamantylcarbonyl)pyridine-4-carbohydrazide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H21 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-17 _chem_comp.pdbx_modified_date 2013-11-29 _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 299.368 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D5I _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 4MGV _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 D5I O1 O1 O 0 1 N N N -11.400 3.678 20.110 0.456 -1.945 0.006 O1 D5I 1 D5I C2 C2 C 0 1 N N N -11.206 3.518 21.308 0.739 -0.766 0.007 C2 D5I 2 D5I C3 C3 C 0 1 N N N -9.849 3.041 21.743 2.184 -0.338 0.003 C3 D5I 3 D5I C4 C4 C 0 1 N N N -9.997 2.606 23.224 3.083 -1.576 -0.002 C4 D5I 4 D5I C5 C5 C 0 1 N N N -8.644 2.200 23.781 4.550 -1.142 -0.006 C5 D5I 5 D5I C12 C12 C 0 1 N N N -8.162 1.039 22.909 4.830 -0.304 -1.255 C12 D5I 6 D5I C10 C10 C 0 1 N N N -7.971 1.467 21.443 3.931 0.935 -1.251 C10 D5I 7 D5I C11 C11 C 0 1 N N N -9.337 1.879 20.888 2.464 0.500 -1.246 C11 D5I 8 D5I C6 C6 C 0 1 N N N -7.705 3.414 23.627 4.838 -0.307 1.243 C6 D5I 9 D5I C7 C7 C 0 1 N N N -7.484 3.842 22.164 3.940 0.931 1.248 C7 D5I 10 D5I C9 C9 C 0 1 N N N -6.979 2.650 21.362 4.220 1.769 -0.001 C9 D5I 11 D5I C8 C8 C 0 1 N N N -8.844 4.201 21.564 2.473 0.497 1.252 C8 D5I 12 D5I N13 N13 N 0 1 N N N -12.074 3.708 22.339 -0.238 0.162 0.006 N13 D5I 13 D5I N14 N14 N 0 1 N N N -13.421 4.197 22.358 -1.582 -0.236 0.004 N14 D5I 14 D5I C15 C15 C 0 1 N N N -13.446 5.448 22.817 -2.559 0.691 0.003 C15 D5I 15 D5I O16 O16 O 0 1 N N N -12.383 5.942 23.115 -2.276 1.873 0.004 O16 D5I 16 D5I C17 C17 C 0 1 Y N N -14.625 6.359 23.028 -3.980 0.271 0.001 C17 D5I 17 D5I C18 C18 C 0 1 Y N N -15.451 6.216 24.143 -5.009 1.217 -0.000 C18 D5I 18 D5I C19 C19 C 0 1 Y N N -16.512 7.101 24.347 -6.320 0.780 -0.003 C19 D5I 19 D5I N20 N20 N 0 1 Y N N -16.721 8.104 23.478 -6.605 -0.507 -0.004 N20 D5I 20 D5I C21 C21 C 0 1 Y N N -15.934 8.280 22.399 -5.665 -1.431 -0.003 C21 D5I 21 D5I C22 C22 C 0 1 Y N N -14.865 7.422 22.156 -4.328 -1.084 -0.006 C22 D5I 22 D5I H1 H1 H 0 1 N N N -10.397 3.445 23.812 2.884 -2.173 0.888 H1 D5I 23 D5I H2 H2 H 0 1 N N N -10.688 1.752 23.286 2.878 -2.171 -0.892 H2 D5I 24 D5I H3 H3 H 0 1 N N N -8.722 1.896 24.835 5.190 -2.024 -0.010 H3 D5I 25 D5I H4 H4 H 0 1 N N N -8.906 0.230 22.950 5.875 0.006 -1.258 H4 D5I 26 D5I H5 H5 H 0 1 N N N -7.202 0.674 23.301 4.625 -0.898 -2.145 H5 D5I 27 D5I H6 H6 H 0 1 N N N -7.577 0.620 20.862 4.131 1.532 -2.141 H6 D5I 28 D5I H7 H7 H 0 1 N N N -9.236 2.199 19.841 2.259 -0.095 -2.136 H7 D5I 29 D5I H8 H8 H 0 1 N N N -10.037 1.033 20.947 1.824 1.382 -1.243 H8 D5I 30 D5I H9 H9 H 0 1 N N N -6.729 3.157 24.065 4.639 -0.904 2.133 H9 D5I 31 D5I H10 H10 H 0 1 N N N -8.141 4.262 24.175 5.884 0.002 1.240 H10 D5I 32 D5I H11 H11 H 0 1 N N N -6.786 4.690 22.102 4.145 1.526 2.138 H11 D5I 33 D5I H12 H12 H 0 1 N N N -6.006 2.332 21.765 5.265 2.079 -0.004 H12 D5I 34 D5I H13 H13 H 0 1 N N N -6.860 2.949 20.310 3.579 2.651 0.002 H13 D5I 35 D5I H14 H14 H 0 1 N N N -8.721 4.408 20.491 1.832 1.379 1.255 H14 D5I 36 D5I H15 H15 H 0 1 N N N -9.235 5.097 22.068 2.273 -0.101 2.142 H15 D5I 37 D5I H16 H16 H 0 1 N N N -11.709 3.465 23.238 -0.012 1.105 0.006 H16 D5I 38 D5I H17 H17 H 0 1 N N N -14.224 3.676 22.069 -1.808 -1.179 0.003 H17 D5I 39 D5I H18 H18 H 0 1 N N N -15.270 5.420 24.850 -4.783 2.273 0.001 H18 D5I 40 D5I H19 H19 H 0 1 N N N -17.162 6.979 25.201 -7.122 1.503 -0.003 H19 D5I 41 D5I H20 H20 H 0 1 N N N -16.134 9.093 21.717 -5.944 -2.475 -0.003 H20 D5I 42 D5I H21 H21 H 0 1 N N N -14.226 7.578 21.299 -3.563 -1.846 -0.005 H21 D5I 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 D5I O1 C2 DOUB N N 1 D5I C11 C10 SING N N 2 D5I C11 C3 SING N N 3 D5I C2 C3 SING N N 4 D5I C2 N13 SING N N 5 D5I C9 C10 SING N N 6 D5I C9 C7 SING N N 7 D5I C10 C12 SING N N 8 D5I C8 C3 SING N N 9 D5I C8 C7 SING N N 10 D5I C3 C4 SING N N 11 D5I C22 C21 DOUB Y N 12 D5I C22 C17 SING Y N 13 D5I C7 C6 SING N N 14 D5I N13 N14 SING N N 15 D5I N14 C15 SING N N 16 D5I C21 N20 SING Y N 17 D5I C15 C17 SING N N 18 D5I C15 O16 DOUB N N 19 D5I C12 C5 SING N N 20 D5I C17 C18 DOUB Y N 21 D5I C4 C5 SING N N 22 D5I N20 C19 DOUB Y N 23 D5I C6 C5 SING N N 24 D5I C18 C19 SING Y N 25 D5I C4 H1 SING N N 26 D5I C4 H2 SING N N 27 D5I C5 H3 SING N N 28 D5I C12 H4 SING N N 29 D5I C12 H5 SING N N 30 D5I C10 H6 SING N N 31 D5I C11 H7 SING N N 32 D5I C11 H8 SING N N 33 D5I C6 H9 SING N N 34 D5I C6 H10 SING N N 35 D5I C7 H11 SING N N 36 D5I C9 H12 SING N N 37 D5I C9 H13 SING N N 38 D5I C8 H14 SING N N 39 D5I C8 H15 SING N N 40 D5I N13 H16 SING N N 41 D5I N14 H17 SING N N 42 D5I C18 H18 SING N N 43 D5I C19 H19 SING N N 44 D5I C21 H20 SING N N 45 D5I C22 H21 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 D5I SMILES ACDLabs 12.01 "O=C(NNC(=O)C13CC2CC(C1)CC(C2)C3)c4ccncc4" D5I InChI InChI 1.03 "InChI=1S/C17H21N3O2/c21-15(14-1-3-18-4-2-14)19-20-16(22)17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H,19,21)(H,20,22)/t11-,12+,13-,17-" D5I InChIKey InChI 1.03 VXKCGGYPMLXZKG-FBBPANFNSA-N D5I SMILES_CANONICAL CACTVS 3.385 "O=C(NNC(=O)C12CC3CC(CC(C3)C1)C2)c4ccncc4" D5I SMILES CACTVS 3.385 "O=C(NNC(=O)C12CC3CC(CC(C3)C1)C2)c4ccncc4" D5I SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cnccc1C(=O)NNC(=O)C23CC4CC(C2)CC(C4)C3" D5I SMILES "OpenEye OEToolkits" 1.7.6 "c1cnccc1C(=O)NNC(=O)C23CC4CC(C2)CC(C4)C3" # 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 D5I "SYSTEMATIC NAME" ACDLabs 12.01 "N'-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylcarbonyl]pyridine-4-carbohydrazide" D5I "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N'-(1-adamantylcarbonyl)pyridine-4-carbohydrazide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D5I "Create component" 2013-09-17 PDBJ D5I "Initial release" 2013-12-04 RCSB #