data_DAI # _chem_comp.id DAI _chem_comp.name "(3AS,9AS)-2-PENTYL-4-HYDROXYMETHYL-3A,4,9,9A-TETRAHYDRO-4,9[1',2']-BENZENO-1H-BENZ[F]ISOINDOLE-1,3(2H)-DIONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H25 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(11S,12S)-9-HYDROXYMETHYL-11,12-(2-PENTYL-1,3-DIOXO-2-AZAPROPANO)-9,10-DIHYDRO-9,10-ETHANOANTHRACENE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-02-11 _chem_comp.pdbx_modified_date 2020-06-17 _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 375.460 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DAI _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 1YKV _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 DAI O23 O23 O 0 1 N N N 52.811 35.926 24.523 1.739 -1.703 1.578 O23 DAI 1 DAI C24 C24 C 0 1 N N N 53.967 35.548 24.361 1.216 -0.719 1.101 C24 DAI 2 DAI C28 C28 C 0 1 N N S 55.166 36.448 24.485 1.540 -0.121 -0.251 C28 DAI 3 DAI C13 C13 C 0 1 N N N 55.476 36.869 25.928 1.215 -1.164 -1.342 C13 DAI 4 DAI C15 C15 C 0 1 Y N N 56.773 37.544 25.855 -0.258 -1.493 -1.161 C15 DAI 5 DAI C16 C16 C 0 1 Y N N 57.794 36.778 25.364 -1.109 -0.394 -1.248 C16 DAI 6 DAI C17 C17 C 0 1 Y N N 59.058 37.308 25.196 -2.459 -0.543 -1.106 C17 DAI 7 DAI C18 C18 C 0 1 Y N N 59.275 38.631 25.537 -2.971 -1.812 -0.871 C18 DAI 8 DAI C19 C19 C 0 1 Y N N 58.231 39.411 26.030 -2.126 -2.903 -0.783 C19 DAI 9 DAI C14 C14 C 0 1 Y N N 56.966 38.863 26.185 -0.755 -2.744 -0.930 C14 DAI 10 DAI C12 C12 C 0 1 Y N N 55.668 35.627 26.662 1.294 -0.409 -2.659 C12 DAI 11 DAI C11 C11 C 0 1 Y N N 56.674 34.823 26.185 0.443 0.690 -2.746 C11 DAI 12 DAI C9 C9 C 0 1 Y N N 56.923 33.590 26.762 0.411 1.461 -3.872 C9 DAI 13 DAI C8 C8 C 0 1 Y N N 56.147 33.189 27.850 1.242 1.130 -4.934 C8 DAI 14 DAI C7 C7 C 0 1 Y N N 55.124 34.020 28.326 2.086 0.038 -4.849 C7 DAI 15 DAI C6 C6 C 0 1 Y N N 54.879 35.247 27.719 2.114 -0.741 -3.700 C6 DAI 16 DAI C27 C27 C 0 1 N N S 56.286 35.555 23.949 0.599 1.091 -0.346 C27 DAI 17 DAI C10 C10 C 0 1 N N N 57.395 35.383 24.999 -0.404 0.928 -1.506 C10 DAI 18 DAI C5 C5 C 0 1 N N N 58.594 34.560 24.536 -1.372 2.103 -1.658 C5 DAI 19 DAI O4 O4 O 0 1 N N N 59.698 34.786 25.407 -2.250 1.859 -2.758 O4 DAI 20 DAI C26 C26 C 0 1 N N N 55.543 34.283 23.694 -0.165 1.053 0.959 C26 DAI 21 DAI O22 O22 O 0 1 N N N 56.090 33.300 23.203 -1.022 1.841 1.295 O22 DAI 22 DAI N25 N25 N 0 1 N N N 54.307 34.358 24.055 0.260 0.012 1.687 N25 DAI 23 DAI C21 C21 C 0 1 N N N 53.401 33.204 24.166 -0.279 -0.302 3.012 C21 DAI 24 DAI C20 C20 C 0 1 N N N 52.581 33.150 22.880 0.541 0.419 4.082 C20 DAI 25 DAI C3 C3 C 0 1 N N N 51.093 33.030 23.190 -0.022 0.090 5.466 C3 DAI 26 DAI C2 C2 C 0 1 N N N 50.261 32.899 21.913 0.799 0.813 6.536 C2 DAI 27 DAI C1 C1 C 0 1 N N N 49.232 31.785 22.024 0.235 0.483 7.920 C1 DAI 28 DAI H28 H28 H 0 1 N N N 55.020 37.413 23.946 2.586 0.180 -0.303 H28 DAI 29 DAI H13 H13 H 0 1 N N N 54.692 37.510 26.395 1.858 -2.043 -1.298 H13 DAI 30 DAI H17 H17 H 0 1 N N N 59.878 36.687 24.797 -3.117 0.310 -1.175 H17 DAI 31 DAI H18 H18 H 0 1 N N N 60.282 39.065 25.416 -4.037 -1.948 -0.756 H18 DAI 32 DAI H19 H19 H 0 1 N N N 58.407 40.466 26.299 -2.536 -3.886 -0.600 H19 DAI 33 DAI H14 H14 H 0 1 N N N 56.126 39.468 26.565 -0.092 -3.595 -0.863 H14 DAI 34 DAI H9 H9 H 0 1 N N N 57.722 32.942 26.364 -0.249 2.313 -3.936 H9 DAI 35 DAI H8 H8 H 0 1 N N N 56.342 32.217 28.333 1.229 1.729 -5.833 H8 DAI 36 DAI H7 H7 H 0 1 N N N 54.507 33.706 29.185 2.728 -0.209 -5.681 H7 DAI 37 DAI H6 H6 H 0 1 N N N 54.070 35.909 28.071 2.772 -1.594 -3.631 H6 DAI 38 DAI H27 H27 H 0 1 N N N 56.815 35.950 23.050 1.166 2.016 -0.452 H27 DAI 39 DAI H51 1H5 H 0 1 N N N 58.853 34.759 23.470 -1.956 2.213 -0.744 H51 DAI 40 DAI H52 2H5 H 0 1 N N N 58.348 33.476 24.443 -0.806 3.018 -1.840 H52 DAI 41 DAI HO4 HO4 H 0 1 N N N 60.444 34.274 25.119 -2.841 2.622 -2.818 HO4 DAI 42 DAI H211 1H21 H 0 0 N N N 52.771 33.230 25.085 -0.227 -1.378 3.179 H211 DAI 43 DAI H212 2H21 H 0 0 N N N 53.934 32.249 24.385 -1.317 0.024 3.068 H212 DAI 44 DAI H201 1H20 H 0 0 N N N 52.928 32.335 22.204 0.490 1.495 3.915 H201 DAI 45 DAI H202 2H20 H 0 0 N N N 52.795 34.021 22.218 1.580 0.092 4.025 H202 DAI 46 DAI H31 1H3 H 0 1 N N N 50.739 33.878 23.822 0.029 -0.985 5.633 H31 DAI 47 DAI H32 2H3 H 0 1 N N N 50.890 32.191 23.896 -1.060 0.417 5.522 H32 DAI 48 DAI H21 1H2 H 0 1 N N N 50.910 32.765 21.017 0.747 1.888 6.369 H21 DAI 49 DAI H22 2H2 H 0 1 N N N 49.783 33.868 21.638 1.837 0.486 6.479 H22 DAI 50 DAI H11 1H1 H 0 1 N N N 48.583 31.919 22.920 0.820 0.998 8.682 H11 DAI 51 DAI H12 2H1 H 0 1 N N N 48.626 31.690 21.093 -0.803 0.810 7.976 H12 DAI 52 DAI H13A 3H1 H 0 0 N N N 49.710 30.816 22.299 0.286 -0.592 8.086 H13A DAI 53 # # 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 DAI O23 C24 DOUB N N 1 DAI C24 C28 SING N N 2 DAI C24 N25 SING N N 3 DAI C28 C13 SING N N 4 DAI C28 C27 SING N N 5 DAI C28 H28 SING N N 6 DAI C13 C15 SING N N 7 DAI C13 C12 SING N N 8 DAI C13 H13 SING N N 9 DAI C15 C16 DOUB Y N 10 DAI C15 C14 SING Y N 11 DAI C16 C17 SING Y N 12 DAI C16 C10 SING N N 13 DAI C17 C18 DOUB Y N 14 DAI C17 H17 SING N N 15 DAI C18 C19 SING Y N 16 DAI C18 H18 SING N N 17 DAI C19 C14 DOUB Y N 18 DAI C19 H19 SING N N 19 DAI C14 H14 SING N N 20 DAI C12 C11 DOUB Y N 21 DAI C12 C6 SING Y N 22 DAI C11 C9 SING Y N 23 DAI C11 C10 SING N N 24 DAI C9 C8 DOUB Y N 25 DAI C9 H9 SING N N 26 DAI C8 C7 SING Y N 27 DAI C8 H8 SING N N 28 DAI C7 C6 DOUB Y N 29 DAI C7 H7 SING N N 30 DAI C6 H6 SING N N 31 DAI C27 C10 SING N N 32 DAI C27 C26 SING N N 33 DAI C27 H27 SING N N 34 DAI C10 C5 SING N N 35 DAI C5 O4 SING N N 36 DAI C5 H51 SING N N 37 DAI C5 H52 SING N N 38 DAI O4 HO4 SING N N 39 DAI C26 O22 DOUB N N 40 DAI C26 N25 SING N N 41 DAI N25 C21 SING N N 42 DAI C21 C20 SING N N 43 DAI C21 H211 SING N N 44 DAI C21 H212 SING N N 45 DAI C20 C3 SING N N 46 DAI C20 H201 SING N N 47 DAI C20 H202 SING N N 48 DAI C3 C2 SING N N 49 DAI C3 H31 SING N N 50 DAI C3 H32 SING N N 51 DAI C2 C1 SING N N 52 DAI C2 H21 SING N N 53 DAI C2 H22 SING N N 54 DAI C1 H11 SING N N 55 DAI C1 H12 SING N N 56 DAI C1 H13A SING N N 57 # # 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 DAI SMILES ACDLabs 10.04 "O=C1N(C(=O)C5C1C4c2c(cccc2)C5(c3ccccc34)CO)CCCCC" DAI SMILES_CANONICAL CACTVS 3.341 "CCCCCN1C(=O)[C@H]2C3c4ccccc4C(CO)([C@H]2C1=O)c5ccccc35" DAI SMILES CACTVS 3.341 "CCCCCN1C(=O)[CH]2C3c4ccccc4C(CO)([CH]2C1=O)c5ccccc35" DAI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCN1C(=O)[C@H]2C3c4ccccc4C([C@H]2C1=O)(c5c3cccc5)CO" DAI SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCN1C(=O)C2C3c4ccccc4C(C2C1=O)(c5c3cccc5)CO" DAI InChI InChI 1.03 "InChI=1S/C24H25NO3/c1-2-3-8-13-25-22(27)20-19-15-9-4-6-11-17(15)24(14-26,21(20)23(25)28)18-12-7-5-10-16(18)19/h4-7,9-12,19-21,26H,2-3,8,13-14H2,1H3/t19-,20-,21+,24+/m0/s1" DAI InChIKey InChI 1.03 ZXWOIFZYPFUNNQ-VMIIQTFKSA-N # _pdbx_chem_comp_identifier.comp_id DAI _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 10.04 _pdbx_chem_comp_identifier.identifier "(15S,19S)-1-(hydroxymethyl)-17-pentyl-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (non-preferred name)" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DAI "Create component" 2005-02-11 RCSB DAI "Modify descriptor" 2011-06-04 RCSB DAI "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id DAI _pdbx_chem_comp_synonyms.name "(11S,12S)-9-HYDROXYMETHYL-11,12-(2-PENTYL-1,3-DIOXO-2-AZAPROPANO)-9,10-DIHYDRO-9,10-ETHANOANTHRACENE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##