data_HY2 # _chem_comp.id HY2 _chem_comp.name "2-{2-[4-(3-{[(11aS)-7-methoxy-5-oxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]oxy}propyl)piperazin-1-yl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H39 N5 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-05-19 _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 597.704 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HY2 _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 2KY7 _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 HY2 C1 C1 C 0 1 N N N 28.223 22.129 58.636 10.056 1.960 2.357 C1 HY2 1 HY2 O2 O2 O 0 1 N N N 33.577 24.583 53.188 5.457 -3.264 0.129 O2 HY2 2 HY2 C3 C3 C 0 1 N N N 28.176 24.488 58.291 11.321 1.071 0.512 C3 HY2 3 HY2 N4 N4 N 0 1 N N N 29.052 23.909 57.263 9.980 0.511 0.419 N4 HY2 4 HY2 O5 O5 O 0 1 N N N 30.467 25.615 57.130 10.239 -1.229 -0.997 O5 HY2 5 HY2 C7 C7 C 0 1 Y N N 32.374 24.082 53.669 6.067 -2.071 -0.108 C7 HY2 6 HY2 C9 C9 C 0 1 Y N N 30.520 22.574 53.379 5.897 0.292 -0.627 C9 HY2 7 HY2 N10 N10 N 0 1 N N N 28.709 22.461 54.844 7.906 1.621 -0.607 N10 HY2 8 HY2 C11 C11 C 0 1 N N N 28.250 21.890 56.116 8.338 2.349 0.619 C11 HY2 9 HY2 C12 C12 C 0 1 N N N 34.234 25.745 53.741 6.301 -4.373 0.444 C12 HY2 10 HY2 C13 C13 C 0 1 N N N 32.204 21.270 51.359 3.225 0.124 -0.853 C13 HY2 11 HY2 O13 O13 O 0 1 N N N 32.301 22.662 51.737 3.956 -1.061 -0.530 O13 HY2 12 HY2 C14 C14 C 0 1 N N N 33.034 21.021 50.093 1.732 -0.202 -0.930 C14 HY2 13 HY2 C15 C15 C 0 1 N N N 32.486 21.860 48.924 0.951 1.066 -1.276 C15 HY2 14 HY2 N16 N16 N 0 1 N N N 32.999 21.351 47.599 -0.483 0.753 -1.349 N16 HY2 15 HY2 C17 C17 C 0 1 N N N 32.722 22.417 46.576 -1.240 1.882 -1.908 C17 HY2 16 HY2 C18 C18 C 0 1 N N N 33.109 21.957 45.162 -2.713 1.488 -2.042 C18 HY2 17 HY2 N19 N19 N 0 1 N N N 32.441 20.675 44.820 -3.237 1.107 -0.723 N19 HY2 18 HY2 C1A C1A C 0 1 N N S 28.989 22.449 57.335 9.099 1.184 1.416 C1A HY2 19 HY2 C20 C20 C 0 1 N N N 32.750 19.618 45.811 -2.480 -0.022 -0.164 C20 HY2 20 HY2 C21 C21 C 0 1 N N N 32.295 20.069 47.209 -1.007 0.373 -0.030 C21 HY2 21 HY2 C22 C22 C 0 1 N N N 32.712 20.231 43.435 -4.671 0.794 -0.796 C22 HY2 22 HY2 C23 C23 C 0 1 N N N 32.043 21.150 42.387 -5.234 0.647 0.618 C23 HY2 23 HY2 N24 N24 N 0 1 N N N 30.547 21.128 42.413 -6.663 0.335 0.545 N24 HY2 24 HY2 C25 C25 C 0 1 N N N 29.865 22.186 42.959 -7.043 -0.956 0.494 C25 HY2 25 HY2 O25 O25 O 0 1 N N N 30.437 23.143 43.452 -6.203 -1.835 0.509 O25 HY2 26 HY2 C26 C26 C 0 1 Y N N 28.365 22.164 42.905 -8.469 -1.309 0.420 C26 HY2 27 HY2 C27 C27 C 0 1 Y N N 27.634 23.250 43.399 -8.904 -2.625 0.364 C27 HY2 28 HY2 C28 C28 C 0 1 Y N N 26.240 23.233 43.378 -10.263 -2.908 0.294 C28 HY2 29 HY2 C29 C29 C 0 1 Y N N 25.565 22.129 42.861 -11.201 -1.916 0.278 C29 HY2 30 HY2 C2D C2D C 0 1 N N N 27.321 23.345 58.845 11.462 1.402 2.023 C2D HY2 31 HY2 C30 C30 C 0 1 Y N N 26.284 21.056 42.338 -10.801 -0.569 0.332 C30 HY2 32 HY2 C31 C31 C 0 1 Y N N 25.618 19.962 41.785 -11.728 0.488 0.317 C31 HY2 33 HY2 C32 C32 C 0 1 Y N N 26.348 18.905 41.243 -11.291 1.780 0.372 C32 HY2 34 HY2 C33 C33 C 0 1 Y N N 27.741 18.946 41.249 -9.938 2.089 0.442 C33 HY2 35 HY2 C34 C34 C 0 1 Y N N 27.684 21.082 42.359 -9.425 -0.269 0.404 C34 HY2 36 HY2 C35 C35 C 0 1 Y N N 28.416 20.035 41.814 -8.992 1.075 0.459 C35 HY2 37 HY2 C36 C36 C 0 1 N N N 29.914 20.070 41.814 -7.549 1.349 0.537 C36 HY2 38 HY2 O36 O36 O 0 1 N N N 30.543 19.167 41.287 -7.153 2.497 0.591 O36 HY2 39 HY2 C5A C5A C 0 1 Y N N 30.602 23.981 55.357 8.024 -0.732 -0.283 C5A HY2 40 HY2 C5D C5D C 0 1 N N N 30.043 24.577 56.635 9.506 -0.522 -0.331 C5D HY2 41 HY2 C6D C6D C 0 1 Y N N 31.803 24.524 54.867 7.447 -1.970 -0.039 C6D HY2 42 HY2 C8D C8D C 0 1 Y N N 31.731 23.095 52.925 5.305 -0.944 -0.423 C8D HY2 43 HY2 C9A C9A C 0 1 Y N N 29.955 22.987 54.586 7.283 0.406 -0.524 C9A HY2 44 HY2 H6D H6D H 0 1 N N N 32.297 25.302 55.430 8.057 -2.830 0.198 H6D HY2 45 HY2 H9 H9 H 0 1 N N N 30.008 21.834 52.783 5.293 1.155 -0.864 H9 HY2 46 HY2 HN10 HN10 H 0 0 N N N 28.622 21.708 54.192 8.068 2.015 -1.478 HN10 HY2 47 HY2 H11 H11 H 0 1 N N N 27.180 22.119 56.229 9.017 3.165 0.372 H11 HY2 48 HY2 H1 H1 H 0 1 N N N 27.633 21.206 58.536 10.011 3.029 2.149 H1 HY2 49 HY2 H1A H1A H 0 1 N N N 29.990 21.994 57.337 8.437 0.496 1.942 H1A HY2 50 HY2 H1B H1B H 0 1 N N N 28.912 21.992 59.482 9.806 1.764 3.400 H1B HY2 51 HY2 H17 H17 H 0 1 N N N 31.647 22.651 46.591 -1.153 2.742 -1.245 H17 HY2 52 HY2 H17A H17A H 0 0 N N N 33.308 23.312 46.830 -0.842 2.137 -2.890 H17A HY2 53 HY2 H18 H18 H 0 1 N N N 32.800 22.726 44.438 -3.282 2.333 -2.429 H18 HY2 54 HY2 H18A H18A H 0 0 N N N 34.199 21.816 45.117 -2.803 0.644 -2.727 H18A HY2 55 HY2 H20 H20 H 0 1 N N N 32.222 18.693 45.536 -2.879 -0.277 0.818 H20 HY2 56 HY2 H20A H20A H 0 0 N N N 33.834 19.433 45.822 -2.567 -0.882 -0.827 H20A HY2 57 HY2 H21 H21 H 0 1 N N N 32.539 19.284 47.940 -0.438 -0.473 0.357 H21 HY2 58 HY2 H21A H21A H 0 0 N N N 31.209 20.241 47.199 -0.917 1.216 0.654 H21A HY2 59 HY2 H22 H22 H 0 1 N N N 33.799 20.243 43.269 -5.193 1.599 -1.313 H22 HY2 60 HY2 H2D H2D H 0 1 N N N 26.368 23.247 58.305 12.230 2.158 2.186 H2D HY2 61 HY2 H2DA H2DA H 0 0 N N N 27.074 23.495 59.906 11.672 0.503 2.602 H2DA HY2 62 HY2 H22A H22A H 0 0 N N N 32.318 19.212 43.310 -4.811 -0.139 -1.342 H22A HY2 63 HY2 H23 H23 H 0 1 N N N 32.369 22.182 42.585 -4.712 -0.159 1.135 H23 HY2 64 HY2 H23A H23A H 0 0 N N N 32.368 20.818 41.390 -5.093 1.580 1.164 H23A HY2 65 HY2 H29 H29 H 0 1 N N N 24.485 22.105 42.866 -12.250 -2.166 0.223 H29 HY2 66 HY2 H28 H28 H 0 1 N N N 25.684 24.075 43.762 -10.585 -3.938 0.251 H28 HY2 67 HY2 H27 H27 H 0 1 N N N 28.154 24.108 43.800 -8.186 -3.431 0.376 H27 HY2 68 HY2 H31 H31 H 0 1 N N N 24.538 19.934 41.777 -12.786 0.277 0.263 H31 HY2 69 HY2 H32 H32 H 0 1 N N N 25.834 18.055 40.819 -12.015 2.582 0.359 H32 HY2 70 HY2 H33 H33 H 0 1 N N N 28.304 18.133 40.815 -9.623 3.121 0.484 H33 HY2 71 HY2 H3 H3 H 0 1 N N N 28.777 24.940 59.094 12.066 0.336 0.208 H3 HY2 72 HY2 H13 H13 H 0 1 N N N 32.587 20.641 52.177 3.394 0.876 -0.083 H13 HY2 73 HY2 H3A H3A H 0 1 N N N 27.535 25.266 57.852 11.403 1.975 -0.090 H3A HY2 74 HY2 H13A H13A H 0 0 N N N 31.152 21.017 51.162 3.563 0.507 -1.816 H13A HY2 75 HY2 H12 H12 H 0 1 N N N 35.166 25.938 53.189 5.689 -5.260 0.610 H12 HY2 76 HY2 H12A H12A H 0 0 N N N 33.570 26.618 53.654 6.987 -4.554 -0.383 H12A HY2 77 HY2 H12B H12B H 0 0 N N N 34.467 25.565 54.801 6.871 -4.151 1.346 H12B HY2 78 HY2 H14 H14 H 0 1 N N N 34.079 21.305 50.284 1.564 -0.955 -1.700 H14 HY2 79 HY2 H14A H14A H 0 0 N N N 32.981 19.954 49.829 1.395 -0.586 0.033 H14A HY2 80 HY2 H15 H15 H 0 1 N N N 31.388 21.801 48.927 1.119 1.819 -0.506 H15 HY2 81 HY2 H15A H15A H 0 0 N N N 32.808 22.904 49.053 1.288 1.450 -2.239 H15A HY2 82 HY2 H11A H11A H 0 0 N N N 28.415 20.803 56.084 7.478 2.714 1.182 H11A HY2 83 # 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 HY2 C1 C1A SING N N 1 HY2 C1 C2D SING N N 2 HY2 C1 H1 SING N N 3 HY2 C1 H1B SING N N 4 HY2 O2 C7 SING N N 5 HY2 O2 C12 SING N N 6 HY2 C3 N4 SING N N 7 HY2 C3 C2D SING N N 8 HY2 C3 H3 SING N N 9 HY2 C3 H3A SING N N 10 HY2 N4 C1A SING N N 11 HY2 N4 C5D SING N N 12 HY2 O5 C5D DOUB N N 13 HY2 C7 C6D DOUB Y N 14 HY2 C7 C8D SING Y N 15 HY2 C9 C8D DOUB Y N 16 HY2 C9 C9A SING Y N 17 HY2 C9 H9 SING N N 18 HY2 N10 C11 SING N N 19 HY2 N10 C9A SING N N 20 HY2 N10 HN10 SING N N 21 HY2 C11 C1A SING N N 22 HY2 C11 H11 SING N N 23 HY2 C12 H12 SING N N 24 HY2 C12 H12A SING N N 25 HY2 C12 H12B SING N N 26 HY2 C13 O13 SING N N 27 HY2 C13 C14 SING N N 28 HY2 C13 H13 SING N N 29 HY2 C13 H13A SING N N 30 HY2 O13 C8D SING N N 31 HY2 C14 C15 SING N N 32 HY2 C14 H14 SING N N 33 HY2 C14 H14A SING N N 34 HY2 C15 N16 SING N N 35 HY2 C15 H15 SING N N 36 HY2 C15 H15A SING N N 37 HY2 N16 C17 SING N N 38 HY2 N16 C21 SING N N 39 HY2 C17 C18 SING N N 40 HY2 C17 H17 SING N N 41 HY2 C17 H17A SING N N 42 HY2 C18 N19 SING N N 43 HY2 C18 H18 SING N N 44 HY2 C18 H18A SING N N 45 HY2 N19 C20 SING N N 46 HY2 N19 C22 SING N N 47 HY2 C1A H1A SING N N 48 HY2 C20 C21 SING N N 49 HY2 C20 H20 SING N N 50 HY2 C20 H20A SING N N 51 HY2 C21 H21 SING N N 52 HY2 C21 H21A SING N N 53 HY2 C22 C23 SING N N 54 HY2 C22 H22 SING N N 55 HY2 C22 H22A SING N N 56 HY2 C23 N24 SING N N 57 HY2 C23 H23 SING N N 58 HY2 C23 H23A SING N N 59 HY2 N24 C25 SING N N 60 HY2 N24 C36 SING N N 61 HY2 C25 O25 DOUB N N 62 HY2 C25 C26 SING N N 63 HY2 C26 C27 DOUB Y N 64 HY2 C26 C34 SING Y N 65 HY2 C27 C28 SING Y N 66 HY2 C27 H27 SING N N 67 HY2 C28 C29 DOUB Y N 68 HY2 C28 H28 SING N N 69 HY2 C29 C30 SING Y N 70 HY2 C29 H29 SING N N 71 HY2 C2D H2D SING N N 72 HY2 C2D H2DA SING N N 73 HY2 C30 C31 DOUB Y N 74 HY2 C30 C34 SING Y N 75 HY2 C31 C32 SING Y N 76 HY2 C31 H31 SING N N 77 HY2 C32 C33 DOUB Y N 78 HY2 C32 H32 SING N N 79 HY2 C33 C35 SING Y N 80 HY2 C33 H33 SING N N 81 HY2 C34 C35 DOUB Y N 82 HY2 C35 C36 SING N N 83 HY2 C36 O36 DOUB N N 84 HY2 C5A C5D SING N N 85 HY2 C5A C6D SING Y N 86 HY2 C5A C9A DOUB Y N 87 HY2 C6D H6D SING N N 88 HY2 C11 H11A SING N N 89 # 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 HY2 SMILES ACDLabs 12.01 "O=C6N7C(CNc5cc(OCCCN4CCN(CCN3C(=O)c1c2c(ccc1)cccc2C3=O)CC4)c(OC)cc56)CCC7" HY2 SMILES_CANONICAL CACTVS 3.370 "COc1cc2C(=O)N3CCC[C@H]3CNc2cc1OCCCN4CCN(CC4)CCN5C(=O)c6cccc7cccc(C5=O)c67" HY2 SMILES CACTVS 3.370 "COc1cc2C(=O)N3CCC[CH]3CNc2cc1OCCCN4CCN(CC4)CCN5C(=O)c6cccc7cccc(C5=O)c67" HY2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COc1cc2c(cc1OCCCN3CCN(CC3)CCN4C(=O)c5cccc6c5c(ccc6)C4=O)NC[C@@H]7CCCN7C2=O" HY2 SMILES "OpenEye OEToolkits" 1.7.0 "COc1cc2c(cc1OCCCN3CCN(CC3)CCN4C(=O)c5cccc6c5c(ccc6)C4=O)NCC7CCCN7C2=O" HY2 InChI InChI 1.03 "InChI=1S/C34H39N5O5/c1-43-29-20-27-28(35-22-24-8-4-12-38(24)34(27)42)21-30(29)44-19-5-11-36-13-15-37(16-14-36)17-18-39-32(40)25-9-2-6-23-7-3-10-26(31(23)25)33(39)41/h2-3,6-7,9-10,20-21,24,35H,4-5,8,11-19,22H2,1H3/t24-/m0/s1" HY2 InChIKey InChI 1.03 XTTOPRBRXFADJO-DEOSSOPVSA-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 HY2 "SYSTEMATIC NAME" ACDLabs 12.01 "2-{2-[4-(3-{[(11aS)-7-methoxy-5-oxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]oxy}propyl)piperazin-1-yl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-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 HY2 "Create component" 2010-05-19 RCSB HY2 "Modify aromatic_flag" 2011-06-04 RCSB HY2 "Modify descriptor" 2011-06-04 RCSB #