data_KHW # _chem_comp.id KHW _chem_comp.name "[(1~{R})-1-[1-(phenylmethyl)-1,2,3,4-tetrazol-5-yl]butyl]diazane" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H18 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-22 _chem_comp.pdbx_modified_date 2020-07-03 _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 246.312 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KHW _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 6RSV _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 KHW N1 N1 N 0 1 N N N 2.146 4.142 9.123 -2.630 0.413 -2.131 N1 KHW 1 KHW C2 C1 C 0 1 N N N 2.518 7.788 9.559 -2.739 -0.400 0.616 C2 KHW 2 KHW C3 C2 C 0 1 N N R 1.770 6.492 9.233 -1.440 -0.383 -0.193 C3 KHW 3 KHW C4 C3 C 0 1 Y N N 0.348 6.584 9.736 -0.769 0.957 -0.038 C4 KHW 4 KHW C5 C4 C 0 1 N N N -1.041 6.605 7.586 1.068 0.279 1.533 C5 KHW 5 KHW C6 C5 C 0 1 Y N N -1.994 7.690 7.143 2.166 -0.339 0.707 C6 KHW 6 KHW C7 C6 C 0 1 Y N N -2.205 8.825 7.916 3.414 0.254 0.661 C7 KHW 7 KHW N N2 N 0 1 N N N 2.428 5.323 9.852 -1.744 -0.616 -1.612 N KHW 8 KHW C C7 C 0 1 N N N 2.677 10.299 9.277 -4.655 -1.815 1.368 C KHW 9 KHW C1 C8 C 0 1 N N N 1.928 9.033 8.913 -3.356 -1.798 0.559 C1 KHW 10 KHW C10 C9 C 0 1 Y N N -3.593 8.539 5.550 2.935 -2.068 -0.760 C10 KHW 11 KHW C11 C10 C 0 1 Y N N -2.697 7.563 5.953 1.927 -1.502 -0.002 C11 KHW 12 KHW C8 C11 C 0 1 Y N N -3.106 9.798 7.515 4.421 -0.312 -0.097 C8 KHW 13 KHW C9 C12 C 0 1 Y N N -3.802 9.654 6.334 4.181 -1.472 -0.811 C9 KHW 14 KHW N2 N3 N 0 1 Y N N 0.051 6.641 11.023 -1.130 2.084 -0.601 N2 KHW 15 KHW N3 N4 N 0 1 Y N N -1.306 6.686 11.073 -0.308 3.001 -0.222 N3 KHW 16 KHW N4 N5 N 0 1 Y N N -1.830 6.657 9.887 0.569 2.488 0.569 N4 KHW 17 KHW N5 N6 N 0 1 Y N N -0.781 6.605 9.035 0.315 1.231 0.712 N5 KHW 18 KHW H1 H1 H 0 1 N N N 2.600 3.365 9.558 -2.839 0.252 -3.105 H1 KHW 19 KHW H2 H2 H 0 1 N N N 1.158 3.986 9.110 -3.477 0.470 -1.585 H2 KHW 20 KHW H3 H3 H 0 1 N N N 3.557 7.681 9.215 -2.524 -0.139 1.652 H3 KHW 21 KHW H4 H4 H 0 1 N N N 2.505 7.928 10.650 -3.438 0.324 0.196 H4 KHW 22 KHW H5 H5 H 0 1 N N N 1.753 6.363 8.141 -0.775 -1.167 0.170 H5 KHW 23 KHW H6 H6 H 0 1 N N N -1.470 5.631 7.310 0.398 -0.503 1.890 H6 KHW 24 KHW H7 H7 H 0 1 N N N -0.085 6.746 7.061 1.504 0.800 2.386 H7 KHW 25 KHW H8 H8 H 0 1 N N N -1.660 8.950 8.840 3.602 1.160 1.218 H8 KHW 26 KHW H9 H9 H 0 1 N N N 2.095 5.217 10.789 -2.136 -1.535 -1.751 H9 KHW 27 KHW H10 H10 H 0 1 N N N 2.205 11.160 8.782 -5.354 -1.092 0.948 H10 KHW 28 KHW H11 H11 H 0 1 N N N 2.647 10.442 10.367 -5.095 -2.812 1.328 H11 KHW 29 KHW H12 H12 H 0 1 N N N 3.723 10.214 8.947 -4.441 -1.554 2.404 H12 KHW 30 KHW H13 H13 H 0 1 N N N 0.883 9.137 9.241 -3.571 -2.059 -0.477 H13 KHW 31 KHW H14 H14 H 0 1 N N N 1.959 8.909 7.820 -2.657 -2.522 0.979 H14 KHW 32 KHW H15 H15 H 0 1 N N N -4.129 8.427 4.619 2.748 -2.977 -1.313 H15 KHW 33 KHW H16 H16 H 0 1 N N N -2.543 6.692 5.333 0.954 -1.967 0.038 H16 KHW 34 KHW H17 H17 H 0 1 N N N -3.264 10.672 8.130 5.396 0.151 -0.133 H17 KHW 35 KHW H18 H18 H 0 1 N N N -4.508 10.411 6.024 4.968 -1.914 -1.403 H18 KHW 36 # # 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 KHW C10 C11 DOUB Y N 1 KHW C10 C9 SING Y N 2 KHW C11 C6 SING Y N 3 KHW C9 C8 DOUB Y N 4 KHW C6 C5 SING N N 5 KHW C6 C7 DOUB Y N 6 KHW C8 C7 SING Y N 7 KHW C5 N5 SING N N 8 KHW C1 C SING N N 9 KHW C1 C2 SING N N 10 KHW N5 C4 SING Y N 11 KHW N5 N4 SING Y N 12 KHW N1 N SING N N 13 KHW C3 C2 SING N N 14 KHW C3 C4 SING N N 15 KHW C3 N SING N N 16 KHW C4 N2 DOUB Y N 17 KHW N4 N3 DOUB Y N 18 KHW N2 N3 SING Y N 19 KHW N1 H1 SING N N 20 KHW N1 H2 SING N N 21 KHW C2 H3 SING N N 22 KHW C2 H4 SING N N 23 KHW C3 H5 SING N N 24 KHW C5 H6 SING N N 25 KHW C5 H7 SING N N 26 KHW C7 H8 SING N N 27 KHW N H9 SING N N 28 KHW C H10 SING N N 29 KHW C H11 SING N N 30 KHW C H12 SING N N 31 KHW C1 H13 SING N N 32 KHW C1 H14 SING N N 33 KHW C10 H15 SING N N 34 KHW C11 H16 SING N N 35 KHW C8 H17 SING N N 36 KHW C9 H18 SING N N 37 # # 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 KHW InChI InChI 1.03 "InChI=1S/C12H18N6/c1-2-6-11(14-13)12-15-16-17-18(12)9-10-7-4-3-5-8-10/h3-5,7-8,11,14H,2,6,9,13H2,1H3/t11-/m1/s1" KHW InChIKey InChI 1.03 RXFMIKHNJVMPGC-LLVKDONJSA-N KHW SMILES_CANONICAL CACTVS 3.385 "CCC[C@@H](NN)c1nnnn1Cc2ccccc2" KHW SMILES CACTVS 3.385 "CCC[CH](NN)c1nnnn1Cc2ccccc2" KHW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC[C@H](c1nnnn1Cc2ccccc2)NN" KHW SMILES "OpenEye OEToolkits" 2.0.7 "CCCC(c1nnnn1Cc2ccccc2)NN" # _pdbx_chem_comp_identifier.comp_id KHW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "[(1~{R})-1-[1-(phenylmethyl)-1,2,3,4-tetrazol-5-yl]butyl]diazane" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KHW "Create component" 2019-05-22 PDBE KHW "Initial release" 2020-07-08 RCSB ##