data_8TQ # _chem_comp.id 8TQ _chem_comp.name "(3~{S},7~{R},10~{R},13~{S})-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carbaldehyde" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H16 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-07 _chem_comp.pdbx_modified_date 2018-03-16 _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 220.268 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8TQ _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 5ND0 _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 8TQ N2 N1 N 0 1 N N N 30.218 22.990 19.085 -2.408 1.578 0.173 N2 8TQ 1 8TQ C22 C1 C 0 1 N N N 30.643 24.060 20.038 -3.717 0.979 -0.202 C22 8TQ 2 8TQ C23 C2 C 0 1 N N N 30.127 25.307 19.341 -3.432 -0.458 -0.698 C23 8TQ 3 8TQ C8 C3 C 0 1 N N R 30.713 25.045 17.984 -1.908 -0.604 -0.579 C8 8TQ 4 8TQ C21 C4 C 0 1 N N S 30.113 23.675 17.741 -1.540 0.430 0.479 C21 8TQ 5 8TQ C25 C5 C 0 1 N N N 30.806 23.074 16.682 -0.109 0.695 0.592 C25 8TQ 6 8TQ O7 O1 O 0 1 N N N 31.636 22.188 16.892 0.202 1.847 0.809 O7 8TQ 7 8TQ C7 C6 C 0 1 N N N 30.287 25.961 17.011 -1.421 -1.950 -0.266 C7 8TQ 8 8TQ C6 C7 C 0 1 N N N 29.854 25.725 15.700 -0.322 -2.328 0.227 C6 8TQ 9 8TQ C5 C8 C 0 1 N N R 29.727 24.525 14.982 0.905 -1.610 0.641 C5 8TQ 10 8TQ C4 C9 C 0 1 N N N 30.103 24.745 13.511 2.074 -2.114 -0.245 C4 8TQ 11 8TQ C3 C10 C 0 1 N N N 30.291 23.295 13.133 3.102 -0.968 -0.181 C3 8TQ 12 8TQ C2 C11 C 0 1 N N S 31.302 22.871 14.222 2.298 0.266 0.249 C2 8TQ 13 8TQ N1 N2 N 0 1 N N N 30.659 23.442 15.422 0.900 -0.171 0.485 N1 8TQ 14 8TQ C1 C12 C 0 1 N N N 32.572 23.429 14.035 2.339 1.306 -0.842 C1 8TQ 15 8TQ O2 O2 O 0 1 N N N 32.858 24.549 14.459 2.863 2.374 -0.639 O2 8TQ 16 8TQ H1 H1 H 0 1 N N N 29.333 22.611 19.355 -2.504 2.183 0.975 H1 8TQ 17 8TQ H27 H3 H 0 1 N N N 30.175 23.928 21.025 -4.374 0.948 0.668 H27 8TQ 18 8TQ H26 H4 H 0 1 N N N 31.737 24.086 20.151 -4.180 1.565 -0.996 H26 8TQ 19 8TQ H28 H5 H 0 1 N N N 30.519 26.230 19.793 -3.936 -1.188 -0.065 H28 8TQ 20 8TQ H29 H6 H 0 1 N N N 29.028 25.348 19.320 -3.748 -0.573 -1.735 H29 8TQ 21 8TQ H30 H7 H 0 1 N N N 31.810 24.980 18.041 -1.464 -0.292 -1.524 H30 8TQ 22 8TQ H31 H8 H 0 1 N N N 29.050 23.794 17.485 -1.865 0.031 1.440 H31 8TQ 23 8TQ H32 H9 H 0 1 N N N 30.294 26.997 17.316 -2.114 -2.747 -0.493 H32 8TQ 24 8TQ H33 H10 H 0 1 N N N 29.571 26.611 15.151 -0.265 -3.396 0.379 H33 8TQ 25 8TQ H34 H11 H 0 1 N N N 28.692 24.154 15.030 1.131 -1.855 1.678 H34 8TQ 26 8TQ HZT H12 H 0 1 N N N 31.028 25.330 13.399 2.496 -3.032 0.164 HZT 8TQ 27 8TQ H35 H13 H 0 1 N N N 29.294 25.225 12.940 1.737 -2.272 -1.270 H35 8TQ 28 8TQ H36 H14 H 0 1 N N N 29.351 22.728 13.204 3.873 -1.193 0.556 H36 8TQ 29 8TQ HZU H15 H 0 1 N N N 30.709 23.186 12.121 3.550 -0.806 -1.161 HZU 8TQ 30 8TQ H37 H16 H 0 1 N N N 31.341 21.774 14.286 2.718 0.679 1.166 H37 8TQ 31 8TQ H3 H17 H 0 1 N N N 33.322 22.861 13.504 1.900 1.094 -1.806 H3 8TQ 32 # 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 8TQ C3 C4 SING N N 1 8TQ C3 C2 SING N N 2 8TQ C4 C5 SING N N 3 8TQ C1 C2 SING N N 4 8TQ C1 O2 DOUB N N 5 8TQ C2 N1 SING N N 6 8TQ C5 N1 SING N N 7 8TQ C5 C6 SING N N 8 8TQ N1 C25 SING N N 9 8TQ C6 C7 DOUB N N 10 8TQ C25 O7 DOUB N N 11 8TQ C25 C21 SING N N 12 8TQ C7 C8 SING N N 13 8TQ C21 C8 SING N N 14 8TQ C21 N2 SING N N 15 8TQ C8 C23 SING N N 16 8TQ N2 C22 SING N N 17 8TQ C23 C22 SING N N 18 8TQ N2 H1 SING N N 19 8TQ C22 H27 SING N N 20 8TQ C22 H26 SING N N 21 8TQ C23 H28 SING N N 22 8TQ C23 H29 SING N N 23 8TQ C8 H30 SING N N 24 8TQ C21 H31 SING N N 25 8TQ C7 H32 SING N N 26 8TQ C6 H33 SING N N 27 8TQ C5 H34 SING N N 28 8TQ C4 HZT SING N N 29 8TQ C4 H35 SING N N 30 8TQ C3 H36 SING N N 31 8TQ C3 HZU SING N N 32 8TQ C2 H37 SING N N 33 8TQ C1 H3 SING N N 34 # 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 8TQ InChI InChI 1.03 "InChI=1S/C12H16N2O2/c15-7-10-4-3-9-2-1-8-5-6-13-11(8)12(16)14(9)10/h1-2,7-11,13H,3-6H2/t8-,9-,10-,11-/m0/s1" 8TQ InChIKey InChI 1.03 WFSWHMAZDIRMKI-NAKRPEOUSA-N 8TQ SMILES_CANONICAL CACTVS 3.385 "O=C[C@@H]1CC[C@@H]2C=C[C@H]3CCN[C@@H]3C(=O)N12" 8TQ SMILES CACTVS 3.385 "O=C[CH]1CC[CH]2C=C[CH]3CCN[CH]3C(=O)N12" 8TQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1C[C@H](N2[C@H]1C=C[C@H]3CCN[C@@H]3C2=O)C=O" 8TQ SMILES "OpenEye OEToolkits" 2.0.6 "C1CC(N2C1C=CC3CCNC3C2=O)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 8TQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{S},7~{R},10~{R},13~{S})-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carbaldehyde" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8TQ "Create component" 2017-03-07 EBI 8TQ "Initial release" 2018-03-21 RCSB #