data_PDS # _chem_comp.id PDS _chem_comp.name "3-{1-[3-(DIMETHYLAMINO)PROPYL]-2-METHYL-1H-INDOL-3-YL}-4-(2-METHYL-1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H28 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-08-11 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 440.537 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PDS _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 2I0E _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 PDS O14 O14 O 0 1 N N N 34.000 55.532 35.483 -0.636 1.640 0.522 O14 PDS 1 PDS C6 C6 C 0 1 N N N 34.952 55.958 36.155 0.419 1.369 1.070 C6 PDS 2 PDS N13 N13 N 0 1 N N N 34.967 56.551 37.469 1.684 1.642 0.641 N13 PDS 3 PDS C12 C12 C 0 1 N N N 36.275 56.939 37.943 2.622 1.172 1.511 C12 PDS 4 PDS O20 O20 O 0 1 N N N 36.571 57.457 38.996 3.836 1.260 1.427 O20 PDS 5 PDS C2 C2 C 0 1 N N N 36.358 55.972 35.827 0.562 0.647 2.360 C2 PDS 6 PDS C5 C5 C 0 1 N N N 37.104 56.562 36.863 1.877 0.525 2.621 C5 PDS 7 PDS C11 C11 C 0 1 Y N N 38.631 56.748 36.846 2.531 -0.076 3.741 C11 PDS 8 PDS C18 C18 C 0 1 Y N N 39.432 57.101 35.702 2.911 0.551 4.960 C18 PDS 9 PDS C24 C24 C 0 1 Y N N 39.212 57.396 34.304 2.797 1.861 5.467 C24 PDS 10 PDS C29 C29 C 0 1 Y N N 40.301 57.704 33.424 3.293 2.144 6.745 C29 PDS 11 PDS C31 C31 C 0 1 Y N N 41.629 57.718 33.932 3.893 1.149 7.514 C31 PDS 12 PDS C28 C28 C 0 1 Y N N 41.910 57.425 35.295 4.017 -0.158 7.032 C28 PDS 13 PDS C23 C23 C 0 1 Y N N 40.824 57.116 36.185 3.517 -0.426 5.753 C23 PDS 14 PDS N25 N25 N 0 1 Y N N 40.826 56.795 37.515 3.500 -1.599 5.033 N25 PDS 15 PDS C19 C19 C 0 1 Y N N 39.549 56.576 37.931 2.907 -1.398 3.815 C19 PDS 16 PDS C26 C26 C 0 1 N N N 39.315 56.223 39.340 2.767 -2.509 2.853 C26 PDS 17 PDS C1 C1 C 0 1 Y N N 36.910 55.414 34.504 -0.562 0.179 3.111 C1 PDS 18 PDS C3 C3 C 0 1 Y N N 36.449 55.697 33.201 -1.221 -1.079 2.995 C3 PDS 19 PDS C8 C8 C 0 1 Y N N 35.412 56.519 32.641 -1.029 -2.214 2.181 C8 PDS 20 PDS C16 C16 C 0 1 Y N N 35.226 56.587 31.209 -1.883 -3.313 2.330 C16 PDS 21 PDS C7 C7 C 0 1 Y N N 37.312 54.940 32.281 -2.261 -1.089 3.927 C7 PDS 22 PDS C15 C15 C 0 1 Y N N 37.131 55.002 30.857 -3.122 -2.181 4.087 C15 PDS 23 PDS C21 C21 C 0 1 Y N N 36.086 55.828 30.334 -2.912 -3.294 3.269 C21 PDS 24 PDS N9 N9 N 0 1 Y N N 38.226 54.241 32.995 -2.228 0.121 4.582 N9 PDS 25 PDS C4 C4 C 0 1 Y N N 38.003 54.495 34.338 -1.207 0.894 4.097 C4 PDS 26 PDS C10 C10 C 0 1 N N N 38.843 53.863 35.349 -0.943 2.252 4.624 C10 PDS 27 PDS C17 C17 C 0 1 N N N 39.236 53.368 32.362 -3.144 0.518 5.632 C17 PDS 28 PDS C22 C22 C 0 1 N N N 40.580 54.125 32.165 -4.382 1.224 5.077 C22 PDS 29 PDS C27 C27 C 0 1 N N N 41.767 53.149 32.074 -5.348 1.654 6.175 C27 PDS 30 PDS N30 N30 N 0 1 N N N 43.058 53.583 32.651 -6.499 2.339 5.654 N30 PDS 31 PDS C32 C32 C 0 1 N N N 42.941 53.507 34.120 -7.381 2.807 6.735 C32 PDS 32 PDS C33 C33 C 0 1 N N N 43.487 54.962 32.311 -7.264 1.481 4.735 C33 PDS 33 PDS HN13 HN13 H 0 0 N N N 34.137 56.683 38.010 1.900 2.133 -0.220 HN13 PDS 34 PDS H24 H24 H 0 1 N N N 38.205 57.384 33.914 2.332 2.649 4.881 H24 PDS 35 PDS H29 H29 H 0 1 N N N 40.114 57.924 32.383 3.208 3.152 7.141 H29 PDS 36 PDS H31 H31 H 0 1 N N N 42.445 57.957 33.266 4.271 1.391 8.504 H31 PDS 37 PDS H28 H28 H 0 1 N N N 42.927 57.435 35.657 4.485 -0.932 7.631 H28 PDS 38 PDS HN25 HN25 H 0 0 N N N 41.640 56.731 38.092 3.875 -2.480 5.359 HN25 PDS 39 PDS H261 1H26 H 0 0 N N N 39.257 55.129 39.440 1.731 -2.884 2.828 H261 PDS 40 PDS H262 2H26 H 0 0 N N N 40.143 56.603 39.956 3.039 -2.204 1.828 H262 PDS 41 PDS H263 3H26 H 0 0 N N N 38.370 56.673 39.678 3.425 -3.358 3.104 H263 PDS 42 PDS H8 H8 H 0 1 N N N 34.768 57.089 33.294 -0.232 -2.245 1.444 H8 PDS 43 PDS H16 H16 H 0 1 N N N 34.444 57.206 30.794 -1.740 -4.190 1.704 H16 PDS 44 PDS H15 H15 H 0 1 N N N 37.770 54.437 30.195 -3.924 -2.172 4.816 H15 PDS 45 PDS H21 H21 H 0 1 N N N 35.939 55.884 29.266 -3.564 -4.159 3.368 H21 PDS 46 PDS H101 1H10 H 0 0 N N N 39.852 53.704 34.941 0.003 2.277 5.187 H101 PDS 47 PDS H102 2H10 H 0 0 N N N 38.904 54.514 36.234 -0.876 2.998 3.816 H102 PDS 48 PDS H103 3H10 H 0 0 N N N 38.406 52.895 35.635 -1.747 2.594 5.295 H103 PDS 49 PDS H171 1H17 H 0 0 N N N 38.862 53.041 31.380 -3.415 -0.385 6.191 H171 PDS 50 PDS H172 2H17 H 0 0 N N N 39.413 52.502 33.017 -2.596 1.172 6.321 H172 PDS 51 PDS H221 1H22 H 0 0 N N N 40.738 54.797 33.022 -4.897 0.566 4.365 H221 PDS 52 PDS H222 2H22 H 0 0 N N N 40.524 54.692 31.224 -4.072 2.114 4.515 H222 PDS 53 PDS H271 1H27 H 0 0 N N N 41.470 52.235 32.609 -5.702 0.794 6.752 H271 PDS 54 PDS H272 2H27 H 0 0 N N N 41.961 53.038 30.997 -4.850 2.344 6.863 H272 PDS 55 PDS H321 1H32 H 0 0 N N N 43.946 53.488 34.568 -7.072 2.368 7.687 H321 PDS 56 PDS H322 2H32 H 0 0 N N N 42.391 54.385 34.490 -8.415 2.516 6.532 H322 PDS 57 PDS H323 3H32 H 0 0 N N N 42.399 52.591 34.397 -7.333 3.896 6.817 H323 PDS 58 PDS H331 1H33 H 0 0 N N N 43.593 55.552 33.234 -7.155 1.839 3.708 H331 PDS 59 PDS H332 2H33 H 0 0 N N N 44.453 54.926 31.786 -8.324 1.493 5.001 H332 PDS 60 PDS H333 3H33 H 0 0 N N N 42.733 55.431 31.662 -6.901 0.451 4.789 H333 PDS 61 # 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 PDS O14 C6 DOUB N N 1 PDS C6 C2 SING N N 2 PDS C6 N13 SING N N 3 PDS N13 C12 SING N N 4 PDS N13 HN13 SING N N 5 PDS C12 C5 SING N N 6 PDS C12 O20 DOUB N N 7 PDS C2 C1 SING N N 8 PDS C2 C5 DOUB N N 9 PDS C5 C11 SING N N 10 PDS C11 C18 SING Y N 11 PDS C11 C19 DOUB Y N 12 PDS C18 C24 DOUB Y N 13 PDS C18 C23 SING Y N 14 PDS C24 C29 SING Y N 15 PDS C24 H24 SING N N 16 PDS C29 C31 DOUB Y N 17 PDS C29 H29 SING N N 18 PDS C31 C28 SING Y N 19 PDS C31 H31 SING N N 20 PDS C28 C23 DOUB Y N 21 PDS C28 H28 SING N N 22 PDS C23 N25 SING Y N 23 PDS N25 C19 SING Y N 24 PDS N25 HN25 SING N N 25 PDS C19 C26 SING N N 26 PDS C26 H261 SING N N 27 PDS C26 H262 SING N N 28 PDS C26 H263 SING N N 29 PDS C1 C3 SING Y N 30 PDS C1 C4 DOUB Y N 31 PDS C3 C7 DOUB Y N 32 PDS C3 C8 SING Y N 33 PDS C8 C16 DOUB Y N 34 PDS C8 H8 SING N N 35 PDS C16 C21 SING Y N 36 PDS C16 H16 SING N N 37 PDS C7 C15 SING Y N 38 PDS C7 N9 SING Y N 39 PDS C15 C21 DOUB Y N 40 PDS C15 H15 SING N N 41 PDS C21 H21 SING N N 42 PDS N9 C17 SING N N 43 PDS N9 C4 SING Y N 44 PDS C4 C10 SING N N 45 PDS C10 H101 SING N N 46 PDS C10 H102 SING N N 47 PDS C10 H103 SING N N 48 PDS C17 C22 SING N N 49 PDS C17 H171 SING N N 50 PDS C17 H172 SING N N 51 PDS C22 C27 SING N N 52 PDS C22 H221 SING N N 53 PDS C22 H222 SING N N 54 PDS C27 N30 SING N N 55 PDS C27 H271 SING N N 56 PDS C27 H272 SING N N 57 PDS N30 C33 SING N N 58 PDS N30 C32 SING N N 59 PDS C32 H321 SING N N 60 PDS C32 H322 SING N N 61 PDS C32 H323 SING N N 62 PDS C33 H331 SING N N 63 PDS C33 H332 SING N N 64 PDS C33 H333 SING N N 65 # 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 PDS SMILES ACDLabs 10.04 "O=C5C(c2c1ccccc1nc2C)=C(c4c3ccccc3n(c4C)CCCN(C)C)C(=O)N5" PDS SMILES_CANONICAL CACTVS 3.341 "CN(C)CCCn1c(C)c(c2ccccc12)C3=C(C(=O)NC3=O)c4c(C)[nH]c5ccccc45" PDS SMILES CACTVS 3.341 "CN(C)CCCn1c(C)c(c2ccccc12)C3=C(C(=O)NC3=O)c4c(C)[nH]c5ccccc45" PDS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(c2ccccc2[nH]1)C3=C(C(=O)NC3=O)c4c(n(c5c4cccc5)CCCN(C)C)C" PDS SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c(c2ccccc2[nH]1)C3=C(C(=O)NC3=O)c4c(n(c5c4cccc5)CCCN(C)C)C" PDS InChI InChI 1.03 "InChI=1S/C27H28N4O2/c1-16-22(18-10-5-7-12-20(18)28-16)24-25(27(33)29-26(24)32)23-17(2)31(15-9-14-30(3)4)21-13-8-6-11-19(21)23/h5-8,10-13,28H,9,14-15H2,1-4H3,(H,29,32,33)" PDS InChIKey InChI 1.03 OHIVGFJSFMOMNC-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 PDS "SYSTEMATIC NAME" ACDLabs 10.04 "3-{1-[3-(dimethylamino)propyl]-2-methyl-1H-indol-3-yl}-4-(2-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione" PDS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[1-(3-dimethylaminopropyl)-2-methyl-indol-3-yl]-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-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 PDS "Create component" 2006-08-11 EBI PDS "Modify descriptor" 2011-06-04 RCSB #