data_29K # _chem_comp.id 29K _chem_comp.name "(7S)-12-(4-aminobutyl)-7-(2-methylpropyl)-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H30 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-11 _chem_comp.pdbx_modified_date 2013-11-15 _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 438.564 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 29K _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 4MCV _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 29K C10 C10 C 0 1 Y N N 86.420 71.317 -40.832 1.830 0.841 -0.643 C10 29K 1 29K C13 C13 C 0 1 Y N N 88.738 72.671 -39.812 -0.550 -0.433 0.119 C13 29K 2 29K C15 C15 C 0 1 Y N N 90.343 71.444 -40.953 0.136 -2.596 -0.283 C15 29K 3 29K C17 C17 C 0 1 Y N N 92.424 72.516 -40.160 -1.842 -3.827 0.341 C17 29K 4 29K C20 C20 C 0 1 Y N N 91.106 70.568 -41.747 0.773 -3.792 -0.608 C20 29K 5 29K C22 C22 C 0 1 N N N 90.362 74.262 -38.544 -2.892 -0.904 0.928 C22 29K 6 29K C24 C24 C 0 1 N N N 91.690 73.750 -36.357 -5.212 -0.243 0.277 C24 29K 7 29K C28 C28 C 0 1 Y N N 85.611 74.101 -38.405 -0.803 3.188 0.478 C28 29K 8 29K O01 O01 O 0 1 N N N 84.152 70.474 -41.418 3.583 2.371 -1.160 O01 29K 9 29K C02 C02 C 0 1 N N N 85.433 70.434 -41.528 3.174 1.227 -1.099 C02 29K 10 29K N03 N03 N 0 1 N N N 86.170 69.515 -42.352 3.885 0.138 -1.437 N03 29K 11 29K C04 C04 C 0 1 N N S 87.563 69.799 -42.207 3.050 -1.050 -1.225 C04 29K 12 29K C05 C05 C 0 1 N N N 87.950 70.157 -43.644 3.700 -1.972 -0.192 C05 29K 13 29K C06 C06 C 0 1 N N N 88.999 69.353 -44.368 3.995 -1.181 1.084 C06 29K 14 29K C07 C07 C 0 1 N N N 89.434 69.970 -45.624 2.678 -0.807 1.768 C07 29K 15 29K C08 C08 C 0 1 N N N 88.648 67.851 -44.535 4.837 -2.038 2.032 C08 29K 16 29K C09 C09 C 0 1 Y N N 87.701 70.926 -41.240 1.727 -0.545 -0.703 C09 29K 17 29K C11 C11 C 0 1 Y N N 86.264 72.440 -39.864 0.727 1.599 -0.188 C11 29K 18 29K C12 C12 C 0 1 Y N N 87.398 73.091 -39.375 -0.457 0.964 0.191 C12 29K 19 29K C14 C14 C 0 1 Y N N 88.883 71.620 -40.718 0.551 -1.181 -0.324 C14 29K 20 29K C16 C16 C 0 1 Y N N 90.998 72.426 -40.154 -1.182 -2.610 0.196 C16 29K 21 29K C18 C18 C 0 1 Y N N 93.170 71.648 -40.945 -1.200 -5.003 0.016 C18 29K 22 29K C19 C19 C 0 1 Y N N 92.501 70.656 -41.754 0.103 -4.987 -0.458 C19 29K 23 29K N21 N21 N 0 1 Y N N 90.048 73.147 -39.485 -1.577 -1.304 0.423 N21 29K 24 29K C23 C23 C 0 1 N N N 90.336 73.913 -37.070 -3.838 -0.661 -0.250 C23 29K 25 29K C25 C25 C 0 1 N N N 92.349 72.404 -36.442 -6.158 -0.001 -0.901 C25 29K 26 29K N26 N26 N 0 1 N N N 93.330 72.077 -35.456 -7.477 0.401 -0.394 N26 29K 27 29K N27 N27 N 0 1 Y N N 86.991 74.082 -38.503 -1.368 1.931 0.582 N27 29K 28 29K C29 C29 C 0 1 Y N N 84.729 74.919 -37.655 -1.293 4.463 0.746 C29 29K 29 29K C30 C30 C 0 1 Y N N 83.318 74.717 -37.746 -0.491 5.565 0.548 C30 29K 30 29K C31 C31 C 0 1 Y N N 82.807 73.706 -38.579 0.808 5.419 0.082 C31 29K 31 29K C32 C32 C 0 1 Y N N 83.677 72.902 -39.317 1.307 4.168 -0.203 C32 29K 32 29K C33 C33 C 0 1 Y N N 85.104 73.101 -39.230 0.509 3.042 -0.001 C33 29K 33 29K H1 H1 H 0 1 N N N 92.921 73.259 -39.554 -2.857 -3.851 0.710 H1 29K 34 29K H2 H2 H 0 1 N N N 90.611 69.824 -42.354 1.788 -3.782 -0.978 H2 29K 35 29K H3 H3 H 0 1 N N N 91.370 74.632 -38.785 -3.295 -1.694 1.561 H3 29K 36 29K H4 H4 H 0 1 N N N 89.627 75.063 -38.713 -2.794 0.013 1.509 H4 29K 37 29K H5 H5 H 0 1 N N N 92.383 74.486 -36.790 -5.615 -1.034 0.910 H5 29K 38 29K H6 H6 H 0 1 N N N 91.533 73.976 -35.292 -5.114 0.674 0.859 H6 29K 39 29K H7 H7 H 0 1 N N N 85.775 68.799 -42.928 4.796 0.138 -1.769 H7 29K 40 29K H8 H8 H 0 1 N N N 88.128 68.918 -41.867 2.908 -1.581 -2.166 H8 29K 41 29K H9 H9 H 0 1 N N N 88.305 71.198 -43.627 3.022 -2.794 0.038 H9 29K 42 29K H10 H10 H 0 1 N N N 87.031 70.093 -44.245 4.631 -2.371 -0.595 H10 29K 43 29K H11 H11 H 0 1 N N N 89.880 69.365 -43.709 4.543 -0.274 0.831 H11 29K 44 29K H12 H12 H 0 1 N N N 89.669 71.030 -45.450 2.210 0.016 1.229 H12 29K 45 29K H13 H13 H 0 1 N N N 90.330 69.452 -45.996 2.011 -1.669 1.766 H13 29K 46 29K H14 H14 H 0 1 N N N 88.629 69.891 -46.369 2.877 -0.503 2.796 H14 29K 47 29K H15 H15 H 0 1 N N N 88.329 67.439 -43.566 5.775 -2.304 1.545 H15 29K 48 29K H16 H16 H 0 1 N N N 87.832 67.744 -45.265 5.047 -1.474 2.941 H16 29K 49 29K H17 H17 H 0 1 N N N 89.534 67.305 -44.892 4.289 -2.945 2.285 H17 29K 50 29K H18 H18 H 0 1 N N N 94.248 71.714 -40.951 -1.716 -5.944 0.131 H18 29K 51 29K H19 H19 H 0 1 N N N 93.080 69.980 -42.366 0.595 -5.915 -0.710 H19 29K 52 29K H20 H20 H 0 1 N N N 89.784 74.711 -36.552 -3.436 0.129 -0.883 H20 29K 53 29K H21 H21 H 0 1 N N N 89.792 72.963 -36.965 -3.936 -1.578 -0.832 H21 29K 54 29K H22 H22 H 0 1 N N N 91.555 71.646 -36.378 -5.756 0.790 -1.534 H22 29K 55 29K H23 H23 H 0 1 N N N 92.839 72.340 -37.425 -6.256 -0.917 -1.482 H23 29K 56 29K H24 H24 H 0 1 N N N 93.685 71.159 -35.630 -7.404 1.212 0.201 H24 29K 57 29K H25 H25 H 0 1 N N N 94.079 72.738 -35.500 -8.121 0.567 -1.154 H25 29K 58 29K H27 H27 H 0 1 N N N 87.607 74.698 -38.012 -2.271 1.753 0.886 H27 29K 59 29K H28 H28 H 0 1 N N N 85.124 75.694 -37.015 -2.302 4.588 1.109 H28 29K 60 29K H29 H29 H 0 1 N N N 82.645 75.340 -37.176 -0.877 6.552 0.756 H29 29K 61 29K H30 H30 H 0 1 N N N 81.740 73.551 -38.648 1.426 6.292 -0.070 H30 29K 62 29K H31 H31 H 0 1 N N N 83.281 72.127 -39.956 2.315 4.058 -0.575 H31 29K 63 # 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 29K C07 C06 SING N N 1 29K C08 C06 SING N N 2 29K C06 C05 SING N N 3 29K C05 C04 SING N N 4 29K N03 C04 SING N N 5 29K N03 C02 SING N N 6 29K C04 C09 SING N N 7 29K C19 C20 DOUB Y N 8 29K C19 C18 SING Y N 9 29K C20 C15 SING Y N 10 29K C02 O01 DOUB N N 11 29K C02 C10 SING N N 12 29K C09 C10 DOUB Y N 13 29K C09 C14 SING Y N 14 29K C15 C14 SING Y N 15 29K C15 C16 DOUB Y N 16 29K C18 C17 DOUB Y N 17 29K C10 C11 SING Y N 18 29K C14 C13 DOUB Y N 19 29K C17 C16 SING Y N 20 29K C16 N21 SING Y N 21 29K C11 C12 DOUB Y N 22 29K C11 C33 SING Y N 23 29K C13 N21 SING Y N 24 29K C13 C12 SING Y N 25 29K N21 C22 SING N N 26 29K C12 N27 SING Y N 27 29K C32 C33 SING Y N 28 29K C32 C31 DOUB Y N 29 29K C33 C28 DOUB Y N 30 29K C31 C30 SING Y N 31 29K C22 C23 SING N N 32 29K N27 C28 SING Y N 33 29K C28 C29 SING Y N 34 29K C30 C29 DOUB Y N 35 29K C23 C24 SING N N 36 29K C25 C24 SING N N 37 29K C25 N26 SING N N 38 29K C17 H1 SING N N 39 29K C20 H2 SING N N 40 29K C22 H3 SING N N 41 29K C22 H4 SING N N 42 29K C24 H5 SING N N 43 29K C24 H6 SING N N 44 29K N03 H7 SING N N 45 29K C04 H8 SING N N 46 29K C05 H9 SING N N 47 29K C05 H10 SING N N 48 29K C06 H11 SING N N 49 29K C07 H12 SING N N 50 29K C07 H13 SING N N 51 29K C07 H14 SING N N 52 29K C08 H15 SING N N 53 29K C08 H16 SING N N 54 29K C08 H17 SING N N 55 29K C18 H18 SING N N 56 29K C19 H19 SING N N 57 29K C23 H20 SING N N 58 29K C23 H21 SING N N 59 29K C25 H22 SING N N 60 29K C25 H23 SING N N 61 29K N26 H24 SING N N 62 29K N26 H25 SING N N 63 29K N27 H27 SING N N 64 29K C29 H28 SING N N 65 29K C30 H29 SING N N 66 29K C31 H30 SING N N 67 29K C32 H31 SING N N 68 # 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 29K SMILES ACDLabs 12.01 "O=C5c4c1c6c(nc1c3c(c2ccccc2n3CCCCN)c4C(N5)CC(C)C)cccc6" 29K InChI InChI 1.03 "InChI=1S/C28H30N4O/c1-16(2)15-20-24-23-18-10-4-6-12-21(18)32(14-8-7-13-29)27(23)26-22(25(24)28(33)31-20)17-9-3-5-11-19(17)30-26/h3-6,9-12,16,20,30H,7-8,13-15,29H2,1-2H3,(H,31,33)/t20-/m0/s1" 29K InChIKey InChI 1.03 FWZZUGGLUGKMPL-FQEVSTJZSA-N 29K SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@@H]1NC(=O)c2c1c3c4ccccc4n(CCCCN)c3c5[nH]c6ccccc6c25" 29K SMILES CACTVS 3.385 "CC(C)C[CH]1NC(=O)c2c1c3c4ccccc4n(CCCCN)c3c5[nH]c6ccccc6c25" 29K SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)C[C@H]1c2c3c4ccccc4n(c3c5c(c2C(=O)N1)c6ccccc6[nH]5)CCCCN" 29K SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)CC1c2c3c4ccccc4n(c3c5c(c2C(=O)N1)c6ccccc6[nH]5)CCCCN" # 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 29K "SYSTEMATIC NAME" ACDLabs 12.01 "(7S)-12-(4-aminobutyl)-7-(2-methylpropyl)-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 29K "Create component" 2013-09-11 RCSB 29K "Initial release" 2013-11-20 RCSB #