data_RNG # _chem_comp.id RNG _chem_comp.name "(6,10-DIOXO-OCTAHYDRO-PYRIDAZINO[1,2-A][1,2]DIAZEPIN-1-YL)-ACETALDEHYDE FRAGMENT" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H16 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "FUSED RING FRAGMENT OF INHIBITOR" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2023-11-03 _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 224.256 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RNG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3HAT _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 RNG O O O 0 1 N N N Y N Y 17.916 -17.710 24.014 6.578 1.069 -0.420 O RNG 1 RNG C C C 0 1 N N N Y N Y 17.134 -16.920 24.684 5.877 0.632 -1.327 C RNG 2 RNG CA CA C 0 1 N N N N N N 17.518 -16.708 26.145 4.491 0.074 -1.160 CA RNG 3 RNG CH CH C 0 1 N N R N N N 18.753 -15.724 26.308 4.400 -1.390 -1.596 CH RNG 4 RNG CG CG C 0 1 N N N N N N 19.756 -16.368 27.325 5.379 -2.295 -0.833 CG RNG 5 RNG CF CF C 0 1 N N N N N N 20.861 -16.961 26.695 4.896 -2.578 0.587 CF RNG 6 RNG CE CE C 0 1 N N N N N N 21.549 -16.059 25.593 3.450 -3.058 0.555 CE RNG 7 RNG N1 N1 N 0 1 N N N N N N 20.742 -14.814 25.231 2.603 -2.115 -0.165 N1 RNG 8 RNG C1 C1 C 0 1 N N N N N N ? ? ? 1.512 -1.460 0.384 C1 RNG 9 RNG O1 O1 O 0 1 N N N N N N ? ? ? 1.163 -1.564 1.561 O1 RNG 10 RNG CD CD C 0 1 N N N N N N ? ? ? 0.718 -0.597 -0.574 CD RNG 11 RNG CC CC C 0 1 N N N N N N ? ? ? -0.028 -1.439 -1.609 CC RNG 12 RNG CB CB C 0 1 N N N N N N ? ? ? 0.784 -2.580 -2.221 CB RNG 13 RNG C2 C2 C 0 1 N N N N N N ? ? ? 2.191 -2.143 -2.568 C2 RNG 14 RNG O2 O2 O 0 1 N N N N N N ? ? ? 2.527 -2.011 -3.746 O2 RNG 15 RNG N2 N2 N 0 1 N N N N N N 19.488 -15.119 25.007 3.023 -1.893 -1.487 N2 RNG 16 RNG H H H 0 1 N Y N Y N Y 16.272 -16.446 24.238 6.250 0.627 -2.366 H RNG 17 RNG HA1 1HA H 0 1 N N N N N N 16.655 -16.277 26.674 3.805 0.674 -1.758 HA1 RNG 18 RNG HA2 2HA H 0 1 N N N N N N 17.806 -17.684 26.563 4.211 0.157 -0.110 HA2 RNG 19 RNG HH HH H 0 1 N N N N N N 18.301 -14.792 26.678 4.684 -1.414 -2.655 HH RNG 20 RNG HG1 1HG H 0 1 N N N N N N 20.122 -15.579 27.998 6.380 -1.850 -0.812 HG1 RNG 21 RNG HG2 2HG H 0 1 N N N N N N 19.218 -17.158 27.869 5.465 -3.250 -1.368 HG2 RNG 22 RNG HF1 1HF H 0 1 N N N N N N 21.612 -17.180 27.468 5.535 -3.331 1.061 HF1 RNG 23 RNG HF2 2HF H 0 1 N N N N N N 20.487 -17.859 26.180 4.968 -1.663 1.187 HF2 RNG 24 RNG HE1 1HE H 0 1 N N N N N N 22.526 -15.733 25.979 3.372 -4.029 0.052 HE1 RNG 25 RNG HE2 2HE H 0 1 N N N N N N 21.634 -16.668 24.681 3.077 -3.185 1.577 HE2 RNG 26 RNG HD1 1HD H 0 1 N N N N N N ? ? ? 0.000 0.000 -0.000 HD1 RNG 27 RNG HD2 2HD H 0 1 N N N N N N ? ? ? 1.390 0.119 -1.061 HD2 RNG 28 RNG HC1 1HC H 0 1 N N N N N N ? ? ? -0.929 -1.865 -1.151 HC1 RNG 29 RNG HC2 2HC H 0 1 N N N N N N ? ? ? -0.374 -0.771 -2.408 HC2 RNG 30 RNG HB1 1HB H 0 1 N N N N N N ? ? ? 0.289 -2.938 -3.131 HB1 RNG 31 RNG HB2 2HB H 0 1 N N N N N N ? ? ? 0.828 -3.439 -1.541 HB2 RNG 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 RNG O C DOUB N N 1 RNG C CA SING N N 2 RNG C H SING N N 3 RNG CA CH SING N N 4 RNG CA HA1 SING N N 5 RNG CA HA2 SING N N 6 RNG CH CG SING N N 7 RNG CH N2 SING N N 8 RNG CH HH SING N N 9 RNG CG CF SING N N 10 RNG CG HG1 SING N N 11 RNG CG HG2 SING N N 12 RNG CF CE SING N N 13 RNG CF HF1 SING N N 14 RNG CF HF2 SING N N 15 RNG CE N1 SING N N 16 RNG CE HE1 SING N N 17 RNG CE HE2 SING N N 18 RNG N1 C1 SING N N 19 RNG N1 N2 SING N N 20 RNG C1 O1 DOUB N N 21 RNG C1 CD SING N N 22 RNG CD CC SING N N 23 RNG CD HD1 SING N N 24 RNG CD HD2 SING N N 25 RNG CC CB SING N N 26 RNG CC HC1 SING N N 27 RNG CC HC2 SING N N 28 RNG CB C2 SING N N 29 RNG CB HB1 SING N N 30 RNG CB HB2 SING N N 31 RNG C2 O2 DOUB N N 32 RNG C2 N2 SING N N 33 # 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 RNG SMILES ACDLabs 10.04 "O=C1N2N(C(=O)CCC1)C(CCC2)CC=O" RNG SMILES_CANONICAL CACTVS 3.341 "O=CC[C@H]1CCCN2N1C(=O)CCCC2=O" RNG SMILES CACTVS 3.341 "O=CC[CH]1CCCN2N1C(=O)CCCC2=O" RNG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1C[C@@H](N2C(=O)CCCC(=O)N2C1)CC=O" RNG SMILES "OpenEye OEToolkits" 1.5.0 "C1CC(N2C(=O)CCCC(=O)N2C1)CC=O" RNG InChI InChI 1.03 "InChI=1S/C11H16N2O3/c14-8-6-9-3-2-7-12-10(15)4-1-5-11(16)13(9)12/h8-9H,1-7H2/t9-/m1/s1" RNG InChIKey InChI 1.03 UXHNEWYVEHCDHV-SECBINFHSA-N # 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 RNG "SYSTEMATIC NAME" ACDLabs 10.04 "[(1R)-6,10-dioxooctahydro-6H-pyridazino[1,2-a][1,2]diazepin-1-yl]acetaldehyde" RNG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[(4R)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[2,1-a][1,2]diazepin-4-yl]ethanal" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RNG "Create component" 1999-07-08 RCSB RNG "Modify descriptor" 2011-06-04 RCSB RNG "Modify synonyms" 2021-03-01 PDBE RNG "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id RNG _pdbx_chem_comp_synonyms.name "FUSED RING FRAGMENT OF INHIBITOR" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #