data_RH1 # _chem_comp.id RH1 _chem_comp.name "2,5-DIAZIRIDIN-1-YL-3-(HYDROXYMETHYL)-6-METHYLCYCLOHEXA-2,5-DIENE-1,4-DIONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H14 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-06-06 _chem_comp.pdbx_modified_date 2011-06-04 _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 234.251 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RH1 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1H66 _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 RH1 O1 O1 O 0 1 N N N -3.953 13.850 9.079 2.580 -0.004 0.694 O1 RH1 1 RH1 O2 O2 O 0 1 N N N -1.147 15.952 5.084 -2.328 0.014 -1.140 O2 RH1 2 RH1 N1 N1 N 0 1 N N N -3.926 16.697 8.880 0.498 0.019 2.546 N1 RH1 3 RH1 N2 N2 N 0 1 N N N -1.195 13.111 5.304 -0.246 -0.003 -2.992 N2 RH1 4 RH1 C1 C1 C 0 1 N N N -3.298 14.370 8.145 1.446 -0.000 0.255 C1 RH1 5 RH1 C2 C2 C 0 1 N N N -3.253 15.851 7.999 0.287 0.014 1.188 C2 RH1 6 RH1 C3 C3 C 0 1 N N N -2.534 16.378 6.978 -0.976 0.017 0.699 C3 RH1 7 RH1 C4 C4 C 0 1 N N N -1.798 15.459 6.011 -1.194 0.012 -0.701 C4 RH1 8 RH1 C5 C5 C 0 1 N N N -1.868 13.983 6.188 -0.035 0.002 -1.634 C5 RH1 9 RH1 C6 C6 C 0 1 N N N -2.594 13.489 7.221 1.228 -0.000 -1.145 C6 RH1 10 RH1 C7 C7 C 0 1 N N N -5.106 16.294 9.638 0.750 -0.737 3.774 C7 RH1 11 RH1 C8 C8 C 0 1 N N N -5.213 17.313 8.587 0.637 0.787 3.786 C8 RH1 12 RH1 C9 C9 C 0 1 N N N -1.909 12.366 4.272 -1.194 -0.004 -4.109 C9 RH1 13 RH1 C10 C10 C 0 1 N N N -0.961 13.414 3.896 0.317 -0.006 -4.344 C10 RH1 14 RH1 C11 C11 C 0 1 N N N -2.430 17.900 6.751 -2.150 0.027 1.644 C11 RH1 15 RH1 O3 O3 O 0 1 N N N -2.275 18.712 7.880 -1.681 -0.108 2.987 O3 RH1 16 RH1 C12 C12 C 0 1 N N N -2.695 11.976 7.444 2.402 -0.011 -2.090 C12 RH1 17 RH1 HC71 1HC7 H 0 0 N N N -5.372 16.243 10.720 -0.076 -1.312 4.192 HC71 RH1 18 RH1 HC72 2HC7 H 0 0 N N N -5.614 15.325 9.855 1.742 -1.169 3.908 HC72 RH1 19 RH1 HC81 1HC8 H 0 0 N N N -5.837 17.441 7.672 1.553 1.361 3.925 HC81 RH1 20 RH1 HC82 2HC8 H 0 0 N N N -5.594 18.360 8.538 -0.264 1.225 4.213 HC82 RH1 21 RH1 HC91 1HC9 H 0 0 N N N -2.981 12.155 4.050 -1.741 -0.926 -4.307 HC91 RH1 22 RH1 HC92 2HC9 H 0 0 N N N -2.033 11.287 4.021 -1.734 0.919 -4.315 HC92 RH1 23 RH1 H101 1H10 H 0 0 N N N -0.062 13.465 3.239 0.774 0.915 -4.704 H101 RH1 24 RH1 H102 2H10 H 0 0 N N N -1.010 14.334 3.268 0.772 -0.930 -4.700 H102 RH1 25 RH1 H111 1H11 H 0 0 N N N -3.313 18.247 6.166 -2.691 0.968 1.542 H111 RH1 26 RH1 H112 2H11 H 0 0 N N N -1.606 18.110 6.030 -2.816 -0.801 1.406 H112 RH1 27 RH1 HO3 3HO H 0 1 N N N -2.211 19.649 7.740 -2.462 -0.097 3.558 HO3 RH1 28 RH1 H121 1H12 H 0 0 N N N -2.157 11.302 6.737 3.329 -0.012 -1.518 H121 RH1 29 RH1 H122 2H12 H 0 0 N N N -3.770 11.684 7.478 2.358 -0.904 -2.714 H122 RH1 30 RH1 H123 3H12 H 0 0 N N N -2.377 11.740 8.486 2.367 0.875 -2.723 H123 RH1 31 # 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 RH1 O1 C1 DOUB N N 1 RH1 O2 C4 DOUB N N 2 RH1 N1 C2 SING N N 3 RH1 N1 C7 SING N N 4 RH1 N1 C8 SING N N 5 RH1 N2 C5 SING N N 6 RH1 N2 C9 SING N N 7 RH1 N2 C10 SING N N 8 RH1 C1 C2 SING N N 9 RH1 C1 C6 SING N N 10 RH1 C2 C3 DOUB N N 11 RH1 C3 C4 SING N N 12 RH1 C3 C11 SING N N 13 RH1 C4 C5 SING N N 14 RH1 C5 C6 DOUB N N 15 RH1 C6 C12 SING N N 16 RH1 C7 C8 SING N N 17 RH1 C7 HC71 SING N N 18 RH1 C7 HC72 SING N N 19 RH1 C8 HC81 SING N N 20 RH1 C8 HC82 SING N N 21 RH1 C9 C10 SING N N 22 RH1 C9 HC91 SING N N 23 RH1 C9 HC92 SING N N 24 RH1 C10 H101 SING N N 25 RH1 C10 H102 SING N N 26 RH1 C11 O3 SING N N 27 RH1 C11 H111 SING N N 28 RH1 C11 H112 SING N N 29 RH1 O3 HO3 SING N N 30 RH1 C12 H121 SING N N 31 RH1 C12 H122 SING N N 32 RH1 C12 H123 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 RH1 SMILES ACDLabs 10.04 "O=C1C(=C(C(=O)C(=C1N2CC2)C)N3CC3)CO" RH1 SMILES_CANONICAL CACTVS 3.341 "CC1=C(N2CC2)C(=O)C(=C(N3CC3)C1=O)CO" RH1 SMILES CACTVS 3.341 "CC1=C(N2CC2)C(=O)C(=C(N3CC3)C1=O)CO" RH1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=C(C(=O)C(=C(C1=O)N2CC2)CO)N3CC3" RH1 SMILES "OpenEye OEToolkits" 1.5.0 "CC1=C(C(=O)C(=C(C1=O)N2CC2)CO)N3CC3" RH1 InChI InChI 1.03 "InChI=1S/C12H14N2O3/c1-7-9(13-2-3-13)12(17)8(6-15)10(11(7)16)14-4-5-14/h15H,2-6H2,1H3" RH1 InChIKey InChI 1.03 JKDLOGLNPDVUCX-UHFFFAOYSA-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 RH1 "SYSTEMATIC NAME" ACDLabs 10.04 "2,5-bis(aziridin-1-yl)-3-(hydroxymethyl)-6-methylcyclohexa-2,5-diene-1,4-dione" RH1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2,5-bis(aziridin-1-yl)-3-(hydroxymethyl)-6-methyl-cyclohexa-2,5-diene-1,4-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RH1 "Create component" 2001-06-06 EBI RH1 "Modify descriptor" 2011-06-04 RCSB #