data_7MB # _chem_comp.id 7MB _chem_comp.name "Agelastatin A" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H13 Br N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-21 _chem_comp.pdbx_modified_date 2017-06-23 _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 341.161 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7MB _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 5MEI _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 7MB O1 O1 O 0 1 N N N 52.719 -0.450 39.274 -1.051 4.140 0.179 O1 7MB 1 7MB C1 C1 C 0 1 N N N 56.843 -5.616 40.419 3.298 -0.955 -0.819 C1 7MB 2 7MB C2 C2 C 0 1 N N S 55.182 -4.139 40.701 2.339 1.099 -0.477 C2 7MB 3 7MB O2 O2 O 0 1 N N N 53.669 -6.056 40.579 2.922 0.905 1.916 O2 7MB 4 7MB C3 C3 C 0 1 N N S 54.645 -5.282 39.922 2.262 0.263 0.824 C3 7MB 5 7MB C4 C4 C 0 1 N N N 54.072 -4.711 38.645 0.762 0.036 1.108 C4 7MB 6 7MB C5 C5 C 0 1 N N R 55.103 -3.632 38.383 0.087 0.201 -0.270 C5 7MB 7 7MB C6 C6 C 0 1 N N S 55.140 -2.968 39.759 0.888 1.341 -0.952 C6 7MB 8 7MB C7 C7 C 0 1 N N N 53.462 -1.354 39.027 -0.750 2.997 -0.109 C7 7MB 9 7MB C8 C8 C 0 1 Y N N 53.960 -1.496 37.762 -1.742 1.878 -0.030 C8 7MB 10 7MB C9 C9 C 0 1 Y N N 53.864 -0.673 36.693 -3.098 1.891 0.112 C9 7MB 11 7MB C10 C10 C 0 1 Y N N 54.581 -1.244 35.645 -3.515 0.553 0.141 C10 7MB 12 7MB C11 C11 C 0 1 Y N N 55.095 -2.408 36.124 -2.403 -0.236 -0.026 C11 7MB 13 7MB N N1 N 0 1 N N N 55.754 -6.073 39.767 2.904 -1.008 0.460 N 7MB 14 7MB C C12 C 0 1 N N N 55.711 -7.321 39.016 3.085 -2.153 1.356 C 7MB 15 7MB O O3 O 0 1 N N N 57.868 -6.196 40.554 3.859 -1.877 -1.378 O 7MB 16 7MB N1 N2 N 0 1 N N N 56.555 -4.450 40.974 3.013 0.203 -1.427 N1 7MB 17 7MB N2 N3 N 0 1 N N N 53.914 -2.212 39.937 0.497 2.671 -0.511 N2 7MB 18 7MB N3 N4 N 0 1 Y N N 54.724 -2.575 37.420 -1.316 0.559 -0.111 N3 7MB 19 7MB BR BR1 BR 0 0 N N N 56.191 -3.616 35.234 -2.391 -2.127 -0.059 BR 7MB 20 7MB H1 H1 H 0 1 N N N 54.597 -3.950 41.613 2.884 2.032 -0.336 H1 7MB 21 7MB H2 H2 H 0 1 N N N 54.034 -6.412 41.381 2.890 0.405 2.744 H2 7MB 22 7MB H3 H3 H 0 1 N N N 53.066 -4.292 38.796 0.595 -0.968 1.497 H3 7MB 23 7MB H4 H4 H 0 1 N N N 54.041 -5.457 37.837 0.390 0.783 1.809 H4 7MB 24 7MB H5 H5 H 0 1 N N N 56.080 -4.072 38.135 0.190 -0.714 -0.854 H5 7MB 25 7MB H6 H6 H 0 1 N N N 56.034 -2.337 39.867 0.795 1.266 -2.035 H6 7MB 26 7MB H7 H7 H 0 1 N N N 53.326 0.263 36.658 -3.729 2.764 0.189 H7 7MB 27 7MB H8 H8 H 0 1 N N N 54.704 -0.842 34.650 -4.533 0.204 0.236 H8 7MB 28 7MB H9 H9 H 0 1 N N N 56.707 -7.787 39.021 2.220 -2.812 1.282 H9 7MB 29 7MB H10 H10 H 0 1 N N N 54.984 -8.004 39.481 3.984 -2.700 1.070 H10 7MB 30 7MB H11 H11 H 0 1 N N N 55.409 -7.114 37.979 3.186 -1.800 2.382 H11 7MB 31 7MB H12 H12 H 0 1 N N N 57.189 -3.880 41.497 3.220 0.418 -2.350 H12 7MB 32 7MB H13 H13 H 0 1 N N N 53.388 -2.341 40.778 1.174 3.366 -0.504 H13 7MB 33 # 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 7MB BR C11 SING N N 1 7MB C10 C11 DOUB Y N 2 7MB C10 C9 SING Y N 3 7MB C11 N3 SING Y N 4 7MB C9 C8 DOUB Y N 5 7MB N3 C8 SING Y N 6 7MB N3 C5 SING N N 7 7MB C8 C7 SING N N 8 7MB C5 C4 SING N N 9 7MB C5 C6 SING N N 10 7MB C4 C3 SING N N 11 7MB C N SING N N 12 7MB C7 O1 DOUB N N 13 7MB C7 N2 SING N N 14 7MB C6 N2 SING N N 15 7MB C6 C2 SING N N 16 7MB N C3 SING N N 17 7MB N C1 SING N N 18 7MB C3 O2 SING N N 19 7MB C3 C2 SING N N 20 7MB C1 O DOUB N N 21 7MB C1 N1 SING N N 22 7MB C2 N1 SING N N 23 7MB C2 H1 SING N N 24 7MB O2 H2 SING N N 25 7MB C4 H3 SING N N 26 7MB C4 H4 SING N N 27 7MB C5 H5 SING N N 28 7MB C6 H6 SING N N 29 7MB C9 H7 SING N N 30 7MB C10 H8 SING N N 31 7MB C H9 SING N N 32 7MB C H10 SING N N 33 7MB C H11 SING N N 34 7MB N1 H12 SING N N 35 7MB N2 H13 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 7MB InChI InChI 1.03 "InChI=1S/C12H13BrN4O3/c1-16-11(19)15-9-8-6(4-12(9,16)20)17-5(10(18)14-8)2-3-7(17)13/h2-3,6,8-9,20H,4H2,1H3,(H,14,18)(H,15,19)/t6-,8-,9+,12+/m1/s1" 7MB InChIKey InChI 1.03 MPASKXAEPUAMBS-WJOUQXRDSA-N 7MB SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)N[C@H]2[C@@H]3NC(=O)c4ccc(Br)n4[C@@H]3C[C@@]12O" 7MB SMILES CACTVS 3.385 "CN1C(=O)N[CH]2[CH]3NC(=O)c4ccc(Br)n4[CH]3C[C]12O" 7MB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1C(=O)N[C@@H]2[C@]1(C[C@@H]3[C@H]2NC(=O)c4n3c(cc4)Br)O" 7MB SMILES "OpenEye OEToolkits" 2.0.6 "CN1C(=O)NC2C1(CC3C2NC(=O)c4n3c(cc4)Br)O" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7MB "Create component" 2016-11-21 EBI 7MB "Initial release" 2017-06-28 RCSB #