data_VIN # _chem_comp.id VIN _chem_comp.name "12-(2-hydroxyethyl)-2-(1-methylethoxy)-13,14-dihydronaphtho[2,1-a]pyrrolo[3,4-c]carbazol-5(12H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H24 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-07-24 _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 424.491 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VIN _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 3DTC _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 VIN C1 C1 C 0 1 Y N N 22.482 40.327 32.932 2.002 0.324 0.219 C1 VIN 1 VIN C2 C2 C 0 1 Y N N 22.452 41.422 32.083 2.417 -1.022 0.038 C2 VIN 2 VIN C3 C3 C 0 1 Y N N 22.384 38.996 32.435 0.656 0.637 0.222 C3 VIN 3 VIN N1 N1 N 0 1 Y N N 22.622 40.849 34.203 3.132 1.112 0.374 N1 VIN 4 VIN C4 C4 C 0 1 Y N N 22.328 41.196 30.711 1.460 -2.024 -0.139 C4 VIN 5 VIN C5 C5 C 0 1 Y N N 22.565 42.605 32.862 3.876 -1.007 0.094 C5 VIN 6 VIN C6 C6 C 0 1 Y N N 22.264 38.735 31.023 -0.306 -0.368 0.037 C6 VIN 7 VIN C7 C7 C 0 1 N N N 22.399 37.792 33.346 0.216 2.062 0.438 C7 VIN 8 VIN C8 C8 C 0 1 Y N N 22.669 42.215 34.184 4.262 0.338 0.304 C8 VIN 9 VIN C9 C9 C 0 1 N N N 22.722 40.111 35.450 3.121 2.562 0.582 C9 VIN 10 VIN C10 C10 C 0 1 Y N N 22.241 39.889 30.201 0.090 -1.690 -0.142 C10 VIN 11 VIN C11 C11 C 0 1 N N N 22.278 42.206 29.616 1.516 -3.478 -0.344 C11 VIN 12 VIN C12 C12 C 0 1 Y N N 22.591 43.974 32.555 4.820 -2.030 -0.018 C12 VIN 13 VIN C13 C13 C 0 1 Y N N 22.196 37.365 30.596 -1.736 0.007 0.002 C13 VIN 14 VIN C14 C14 C 0 1 N N N 21.383 36.759 32.877 -1.015 2.380 -0.404 C14 VIN 15 VIN C15 C15 C 0 1 Y N N 22.797 43.133 35.224 5.609 0.679 0.405 C15 VIN 16 VIN C16 C16 C 0 1 N N N 24.074 39.385 35.596 3.036 3.271 -0.771 C16 VIN 17 VIN C17 C17 C 0 1 N N N 22.131 40.063 28.718 -0.621 -2.972 -0.348 C17 VIN 18 VIN N2 N2 N 0 1 N N N 22.158 41.405 28.452 0.301 -3.947 -0.454 N2 VIN 19 VIN C18 C18 C 0 1 Y N N 22.716 44.894 33.584 6.152 -1.663 0.086 C18 VIN 20 VIN C19 C19 C 0 1 Y N N 21.767 36.359 31.489 -2.087 1.344 -0.194 C19 VIN 21 VIN C20 C20 C 0 1 Y N N 22.555 36.908 29.320 -2.727 -0.959 0.167 C20 VIN 22 VIN C21 C21 C 0 1 Y N N 22.817 44.479 34.903 6.532 -0.349 0.291 C21 VIN 23 VIN O1 O1 O 0 1 N N N 25.003 39.808 34.589 3.025 4.685 -0.568 O1 VIN 24 VIN O2 O2 O 0 1 N N N 22.033 39.231 27.841 -1.826 -3.119 -0.410 O2 VIN 25 VIN C22 C22 C 0 1 Y N N 21.703 34.999 31.116 -3.415 1.708 -0.204 C22 VIN 26 VIN C23 C23 C 0 1 Y N N 22.498 35.562 28.936 -4.055 -0.588 0.148 C23 VIN 27 VIN C24 C24 C 0 1 Y N N 22.072 34.600 29.832 -4.402 0.745 -0.034 C24 VIN 28 VIN O3 O3 O 0 1 N N N 21.976 33.278 29.593 -5.711 1.107 -0.044 O3 VIN 29 VIN C25 C25 C 0 1 N N N 22.371 32.800 28.305 -6.676 0.055 0.016 C25 VIN 30 VIN C26 C26 C 0 1 N N N 21.102 32.735 27.440 -6.917 -0.332 1.477 C26 VIN 31 VIN C27 C27 C 0 1 N N N 23.001 31.414 28.435 -7.989 0.532 -0.608 C27 VIN 32 VIN H7 H7 H 0 1 N N N 23.403 37.343 33.334 -0.022 2.207 1.492 H7 VIN 33 VIN H7A H7A H 0 1 N N N 22.139 38.112 34.366 1.026 2.734 0.157 H7A VIN 34 VIN H9 H9 H 0 1 N N N 22.614 40.819 36.285 2.259 2.835 1.191 H9 VIN 35 VIN H9A H9A H 0 1 N N N 21.928 39.350 35.456 4.036 2.863 1.093 H9A VIN 36 VIN H11 H11 H 0 1 N N N 22.322 43.283 29.691 2.419 -4.067 -0.396 H11 VIN 37 VIN H12 H12 H 0 1 N N N 22.515 44.306 31.530 4.527 -3.056 -0.179 H12 VIN 38 VIN H14 H14 H 0 1 N N N 21.396 35.883 33.543 -1.402 3.359 -0.118 H14 VIN 39 VIN H14A H14A H 0 0 N N N 20.366 37.178 32.894 -0.735 2.398 -1.457 H14A VIN 40 VIN H15 H15 H 0 1 N N N 22.878 42.804 36.250 5.921 1.701 0.565 H15 VIN 41 VIN H16 H16 H 0 1 N N N 24.495 39.612 36.587 3.898 2.998 -1.379 H16 VIN 42 VIN H16A H16A H 0 0 N N N 23.904 38.304 35.481 2.121 2.970 -1.281 H16A VIN 43 VIN H18 H18 H 0 1 N N N 22.735 45.949 33.355 6.914 -2.423 0.004 H18 VIN 44 VIN H20 H20 H 0 1 N N N 22.894 37.633 28.594 -2.456 -1.995 0.309 H20 VIN 45 VIN H21 H21 H 0 1 N N N 22.912 45.214 35.688 7.584 -0.115 0.366 H21 VIN 46 VIN HO1 HO1 H 0 1 N N N 24.550 39.902 33.759 2.972 5.199 -1.385 HO1 VIN 47 VIN H22 H22 H 0 1 N N N 21.366 34.262 31.830 -3.690 2.743 -0.344 H22 VIN 48 VIN H23 H23 H 0 1 N N N 22.788 35.275 27.936 -4.826 -1.334 0.274 H23 VIN 49 VIN H25 H25 H 0 1 N N N 23.117 33.466 27.847 -6.305 -0.810 -0.533 H25 VIN 50 VIN H26 H26 H 0 1 N N N 20.215 32.719 28.090 -5.982 -0.672 1.922 H26 VIN 51 VIN H26A H26A H 0 0 N N N 21.060 33.617 26.784 -7.288 0.533 2.026 H26A VIN 52 VIN H26B H26B H 0 0 N N N 21.123 31.822 26.827 -7.653 -1.135 1.523 H26B VIN 53 VIN H27 H27 H 0 1 N N N 23.152 30.984 27.434 -7.817 0.808 -1.648 H27 VIN 54 VIN H27A H27A H 0 0 N N N 23.970 31.499 28.948 -8.725 -0.271 -0.562 H27A VIN 55 VIN H27B H27B H 0 0 N N N 22.334 30.761 29.017 -8.360 1.397 -0.059 H27B VIN 56 # 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 VIN C1 C2 DOUB Y N 1 VIN C3 C1 SING Y N 2 VIN C1 N1 SING Y N 3 VIN C4 C2 SING Y N 4 VIN C2 C5 SING Y N 5 VIN C6 C3 DOUB Y N 6 VIN C3 C7 SING N N 7 VIN C8 N1 SING Y N 8 VIN N1 C9 SING N N 9 VIN C11 C4 SING N N 10 VIN C10 C4 DOUB Y N 11 VIN C12 C5 DOUB Y N 12 VIN C5 C8 SING Y N 13 VIN C10 C6 SING Y N 14 VIN C13 C6 SING Y N 15 VIN C14 C7 SING N N 16 VIN C7 H7 SING N N 17 VIN C7 H7A SING N N 18 VIN C8 C15 DOUB Y N 19 VIN C9 C16 SING N N 20 VIN C9 H9 SING N N 21 VIN C9 H9A SING N N 22 VIN C17 C10 SING N N 23 VIN N2 C11 DOUB N N 24 VIN C11 H11 SING N N 25 VIN C12 C18 SING Y N 26 VIN C12 H12 SING N N 27 VIN C20 C13 DOUB Y N 28 VIN C13 C19 SING Y N 29 VIN C19 C14 SING N N 30 VIN C14 H14 SING N N 31 VIN C14 H14A SING N N 32 VIN C21 C15 SING Y N 33 VIN C15 H15 SING N N 34 VIN O1 C16 SING N N 35 VIN C16 H16 SING N N 36 VIN C16 H16A SING N N 37 VIN O2 C17 DOUB N N 38 VIN N2 C17 SING N N 39 VIN C18 C21 DOUB Y N 40 VIN C18 H18 SING N N 41 VIN C22 C19 DOUB Y N 42 VIN C23 C20 SING Y N 43 VIN C20 H20 SING N N 44 VIN C21 H21 SING N N 45 VIN O1 HO1 SING N N 46 VIN C24 C22 SING Y N 47 VIN C22 H22 SING N N 48 VIN C23 C24 DOUB Y N 49 VIN C23 H23 SING N N 50 VIN O3 C24 SING N N 51 VIN C25 O3 SING N N 52 VIN C26 C25 SING N N 53 VIN C25 C27 SING N N 54 VIN C25 H25 SING N N 55 VIN C26 H26 SING N N 56 VIN C26 H26A SING N N 57 VIN C26 H26B SING N N 58 VIN C27 H27 SING N N 59 VIN C27 H27A SING N N 60 VIN C27 H27B SING N N 61 # 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 VIN SMILES ACDLabs 10.04 "O=C6N=Cc5c6c2c1c(cc(OC(C)C)cc1)CCc2c4c5c3ccccc3n4CCO" VIN SMILES_CANONICAL CACTVS 3.341 "CC(C)Oc1ccc2c(CCc3c4n(CCO)c5ccccc5c4c6C=NC(=O)c6c23)c1" VIN SMILES CACTVS 3.341 "CC(C)Oc1ccc2c(CCc3c4n(CCO)c5ccccc5c4c6C=NC(=O)c6c23)c1" VIN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)Oc1ccc-2c(c1)CCc3c2c4c(c5c3n(c6c5cccc6)CCO)C=NC4=O" VIN SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)Oc1ccc-2c(c1)CCc3c2c4c(c5c3n(c6c5cccc6)CCO)C=NC4=O" VIN InChI InChI 1.03 "InChI=1S/C27H24N2O3/c1-15(2)32-17-8-10-18-16(13-17)7-9-20-23(18)25-21(14-28-27(25)31)24-19-5-3-4-6-22(19)29(11-12-30)26(20)24/h3-6,8,10,13-15,30H,7,9,11-12H2,1-2H3" VIN InChIKey InChI 1.03 FGKKIHITEICGMN-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 VIN "SYSTEMATIC NAME" ACDLabs 10.04 "12-(2-hydroxyethyl)-2-(1-methylethoxy)-13,14-dihydronaphtho[2,1-a]pyrrolo[3,4-c]carbazol-5(12H)-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 VIN "Create component" 2008-07-24 RCSB VIN "Modify aromatic_flag" 2011-06-04 RCSB VIN "Modify descriptor" 2011-06-04 RCSB #