data_DAJ # _chem_comp.id DAJ _chem_comp.name DECARBAMOYL-2,7-DIAMINOMITOSENE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H16 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2001-08-01 _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 246.285 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DAJ _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 1JO1 _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.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 DAJ C1 C1 C 0 1 N N N 3.456 -0.995 0.664 -3.296 -0.880 -0.006 C1 DAJ 1 DAJ C2 C2 C 0 1 N N R 3.822 -2.453 0.298 -3.694 0.549 -0.438 C2 DAJ 2 DAJ N1 N1 N 1 1 N N N 5.226 -2.870 0.640 -4.903 0.993 0.268 N1 DAJ 3 DAJ C3 C3 C 0 1 N N N 2.839 -3.387 1.019 -2.464 1.368 0.006 C3 DAJ 4 DAJ N2 N2 N 0 1 Y N N 1.717 -2.478 1.231 -1.335 0.421 0.003 N2 DAJ 5 DAJ C4 C4 C 0 1 Y N N 1.978 -1.169 1.124 -1.780 -0.859 0.002 C4 DAJ 6 DAJ C12 C12 C 0 1 Y N N 0.412 -2.586 1.629 0.036 0.413 0.003 C12 DAJ 7 DAJ C11 C11 C 0 1 Y N N -0.120 -1.322 1.733 0.450 -0.910 0.008 C11 DAJ 8 DAJ O1 O1 O 0 1 N N N 0.141 -4.875 1.765 0.679 2.655 0.006 O1 DAJ 9 DAJ C5 C5 C 0 1 N N N -0.358 -3.759 1.906 1.038 1.492 0.004 C5 DAJ 10 DAJ C6 C6 C 0 1 N N N -1.730 -3.601 2.302 2.467 1.168 0.000 C6 DAJ 11 DAJ C13 C13 C 0 1 N N N -2.611 -4.836 2.578 3.484 2.280 -0.006 C13 DAJ 12 DAJ C7 C7 C 0 1 N N N -2.278 -2.286 2.438 2.883 -0.118 0.006 C7 DAJ 13 DAJ N3 N3 N 0 1 N N N -3.535 -2.154 2.850 4.232 -0.403 0.008 N3 DAJ 14 DAJ O2 O2 O 0 1 N N N -1.908 0.021 2.310 2.266 -2.381 0.017 O2 DAJ 15 DAJ C8 C8 C 0 1 N N N -1.468 -1.121 2.183 1.892 -1.226 0.011 C8 DAJ 16 DAJ C9 C9 C 0 1 Y N N 0.874 -0.401 1.441 -0.714 -1.702 0.008 C9 DAJ 17 DAJ C10 C10 C 0 1 N N N 0.702 1.143 1.460 -0.768 -3.208 0.015 C10 DAJ 18 DAJ H11 1H1 H 0 1 N N N 3.590 -0.389 -0.232 -3.663 -1.612 -0.726 H11 DAJ 19 DAJ H12 2H1 H 0 1 N N N 4.204 -0.628 1.366 -3.679 -1.098 0.990 H12 DAJ 20 DAJ H2 H2 H 0 1 N N N 3.664 -2.459 -0.781 -3.831 0.606 -1.518 H2 DAJ 21 DAJ HN1 1HN H 0 1 N N N 5.847 -2.110 0.401 -4.733 0.990 1.262 HN1 DAJ 22 DAJ HN2 2HN H 0 1 N N N 5.483 -3.726 0.169 -5.143 1.927 -0.030 HN2 DAJ 23 DAJ HN3 3HN H 0 1 N N N 5.335 -3.036 1.630 -5.665 0.366 0.055 HN3 DAJ 24 DAJ H31 1H3 H 0 1 N N N 3.203 -3.638 2.015 -2.277 2.179 -0.699 H31 DAJ 25 DAJ H32 2H3 H 0 1 N N N 2.613 -4.294 0.459 -2.618 1.768 1.008 H32 DAJ 26 DAJ H131 1H13 H 0 0 N N N -3.143 -4.704 3.520 4.162 2.149 -0.849 H131 DAJ 27 DAJ H132 2H13 H 0 0 N N N -2.000 -5.737 2.638 2.973 3.239 -0.096 H132 DAJ 28 DAJ H133 3H13 H 0 0 N N N -3.337 -4.947 1.772 4.052 2.258 0.924 H133 DAJ 29 DAJ HN4 4HN H 0 1 N N N -3.966 -1.245 2.937 4.880 0.314 0.091 HN4 DAJ 30 DAJ HN5 5HN H 0 1 N N N -4.110 -2.978 2.955 4.534 -1.322 -0.073 HN5 DAJ 31 DAJ H101 1H10 H 0 0 N N N 0.001 1.438 2.241 -0.784 -3.566 1.045 H101 DAJ 32 DAJ H102 2H10 H 0 0 N N N 1.651 1.620 1.704 -1.669 -3.541 -0.499 H102 DAJ 33 DAJ H103 3H10 H 0 0 N N N 1.007 1.480 0.442 0.109 -3.605 -0.495 H103 DAJ 34 # 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 DAJ C1 C2 SING N N 1 DAJ C1 C4 SING N N 2 DAJ C1 H11 SING N N 3 DAJ C1 H12 SING N N 4 DAJ C2 N1 SING N N 5 DAJ C2 C3 SING N N 6 DAJ C2 H2 SING N N 7 DAJ N1 HN1 SING N N 8 DAJ N1 HN2 SING N N 9 DAJ N1 HN3 SING N N 10 DAJ C3 N2 SING N N 11 DAJ C3 H31 SING N N 12 DAJ C3 H32 SING N N 13 DAJ N2 C4 SING Y N 14 DAJ N2 C12 SING Y N 15 DAJ C4 C9 DOUB Y N 16 DAJ C12 C11 DOUB Y N 17 DAJ C12 C5 SING N N 18 DAJ C11 C8 SING N N 19 DAJ C11 C9 SING Y N 20 DAJ O1 C5 DOUB N N 21 DAJ C5 C6 SING N N 22 DAJ C6 C13 SING N N 23 DAJ C6 C7 DOUB N N 24 DAJ C13 H131 SING N N 25 DAJ C13 H132 SING N N 26 DAJ C13 H133 SING N N 27 DAJ C7 N3 SING N N 28 DAJ C7 C8 SING N N 29 DAJ N3 HN4 SING N N 30 DAJ N3 HN5 SING N N 31 DAJ O2 C8 DOUB N N 32 DAJ C9 C10 SING N N 33 DAJ C10 H101 SING N N 34 DAJ C10 H102 SING N N 35 DAJ C10 H103 SING N N 36 # 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 DAJ SMILES ACDLabs 10.04 "O=C1c2c(C(=O)C(N)=C1C)c(c3n2CC(C3)[NH3+])C" DAJ SMILES_CANONICAL CACTVS 3.341 "CC1=C(N)C(=O)c2c(C)c3C[C@@H]([NH3+])Cn3c2C1=O" DAJ SMILES CACTVS 3.341 "CC1=C(N)C(=O)c2c(C)c3C[CH]([NH3+])Cn3c2C1=O" DAJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c2n(c3c1C(=O)C(=C(C3=O)C)N)C[C@@H](C2)[NH3+]" DAJ SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c2n(c3c1C(=O)C(=C(C3=O)C)N)CC(C2)[NH3+]" DAJ InChI InChI 1.03 "InChI=1S/C13H15N3O2/c1-5-8-3-7(14)4-16(8)11-9(5)13(18)10(15)6(2)12(11)17/h7H,3-4,14-15H2,1-2H3/p+1/t7-/m1/s1" DAJ InChIKey InChI 1.03 FHXCUQTVFUPSTK-SSDOTTSWSA-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 DAJ "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-7-amino-6,9-dimethyl-5,8-dioxo-2,3,5,8-tetrahydro-1H-pyrrolo[1,2-a]indol-2-aminium" DAJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-6-amino-4,7-dimethyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,5-a]indol-2-yl]azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DAJ "Create component" 2001-08-01 RCSB DAJ "Modify descriptor" 2011-06-04 RCSB #