data_215 # _chem_comp.id 215 _chem_comp.name "(1Z)-5-(2-{4-[2-(DIMETHYLAMINO)ETHOXY]PHENYL}-5-PYRIDIN-4-YL-1H-IMIDAZOL-4-YL)INDAN-1-ONE OXIME" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H27 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-01-11 _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 453.536 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 215 _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 2FB8 _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 215 C3 C3 C 0 1 Y N N -18.853 5.362 -6.894 -1.300 -0.199 -0.092 C3 215 1 215 C5 C5 C 0 1 Y N N -16.662 5.445 -7.094 0.844 -0.499 -0.247 C5 215 2 215 C6 C6 C 0 1 Y N N -15.229 5.055 -7.031 2.294 -0.219 -0.311 C6 215 3 215 C21 C21 C 0 1 Y N N -14.908 3.710 -7.214 3.198 -1.059 0.341 C21 215 4 215 C23 C23 C 0 1 N N N -10.673 3.237 -5.637 6.996 -0.459 0.265 C23 215 5 215 C31 C31 C 0 1 N N N -24.613 3.310 -7.518 -6.040 3.739 -0.656 C31 215 6 215 C32 C32 C 0 1 N N N -23.906 2.729 -6.329 -6.292 2.572 0.268 C32 215 7 215 O34 O34 O 0 1 N N N -23.908 1.300 -4.509 -7.483 1.205 1.759 O34 215 8 215 N33 N33 N 0 1 N N N -24.509 1.880 -5.620 -7.384 2.345 0.924 N33 215 9 215 C30 C30 C 0 1 N N N -23.692 4.458 -8.015 -4.609 3.545 -1.175 C30 215 10 215 C29 C29 C 0 1 Y N N -22.401 4.289 -7.231 -4.092 2.279 -0.534 C29 215 11 215 C9 C9 C 0 1 Y N N -21.221 5.008 -7.471 -2.868 1.654 -0.653 C9 215 12 215 C28 C28 C 0 1 Y N N -22.517 3.306 -6.254 -5.075 1.737 0.292 C28 215 13 215 C10 C10 C 0 1 Y N N -21.438 2.981 -5.448 -4.813 0.550 0.994 C10 215 14 215 C11 C11 C 0 1 Y N N -20.259 3.697 -5.694 -3.596 -0.074 0.871 C11 215 15 215 C8 C8 C 0 1 Y N N -20.149 4.720 -6.652 -2.612 0.472 0.043 C8 215 16 215 C2 C2 C 0 1 Y N N -18.514 6.592 -7.425 -1.088 -1.563 -0.217 C2 215 17 215 C7 C7 C 0 1 Y N N -19.387 7.759 -7.768 -2.118 -2.619 -0.241 C7 215 18 215 C16 C16 C 0 1 Y N N -20.517 8.035 -7.007 -3.256 -2.497 -1.050 C16 215 19 215 C15 C15 C 0 1 Y N N -21.246 9.145 -7.403 -4.193 -3.508 -1.041 C15 215 20 215 N14 N14 N 0 1 Y N N -20.862 9.926 -8.434 -4.029 -4.578 -0.285 N14 215 21 215 C13 C13 C 0 1 Y N N -19.775 9.695 -9.169 -2.973 -4.733 0.491 C13 215 22 215 C12 C12 C 0 1 Y N N -19.016 8.600 -8.832 -1.983 -3.775 0.540 C12 215 23 215 N4 N4 N 0 1 Y N N -17.709 4.674 -6.728 -0.100 0.404 -0.110 N4 215 24 215 N1 N1 N 0 1 Y N N -17.149 6.626 -7.519 0.274 -1.737 -0.314 N1 215 25 215 C20 C20 C 0 1 Y N N -13.591 3.240 -7.166 4.550 -0.797 0.275 C20 215 26 215 C19 C19 C 0 1 Y N N -12.573 4.132 -6.915 5.011 0.306 -0.431 C19 215 27 215 C18 C18 C 0 1 Y N N -12.900 5.491 -6.715 4.115 1.144 -1.082 C18 215 28 215 C17 C17 C 0 1 Y N N -14.221 5.973 -6.780 2.762 0.886 -1.024 C17 215 29 215 O22 O22 O 0 1 N N N -11.281 3.661 -6.876 6.344 0.564 -0.490 O22 215 30 215 C24 C24 C 0 1 N N N -9.148 3.405 -5.672 8.508 -0.227 0.239 C24 215 31 215 N25 N25 N 0 1 N N N -8.695 4.597 -4.930 8.822 1.029 0.933 N25 215 32 215 C27 C27 C 0 1 N N N -9.603 5.821 -4.956 10.283 1.072 1.087 C27 215 33 215 C26 C26 C 0 1 N N N -8.439 4.069 -3.584 8.462 2.119 0.017 C26 215 34 215 H21 H21 H 0 1 N N N -15.705 3.006 -7.400 2.840 -1.915 0.893 H21 215 35 215 H231 1H23 H 0 0 N N N -11.071 3.862 -4.824 6.770 -1.432 -0.170 H231 215 36 215 H232 2H23 H 0 0 N N N -10.909 2.175 -5.472 6.642 -0.432 1.296 H232 215 37 215 H311 1H31 H 0 0 N N N -25.619 3.673 -7.260 -6.119 4.678 -0.109 H311 215 38 215 H312 2H31 H 0 0 N N N -24.754 2.551 -8.302 -6.747 3.724 -1.485 H312 215 39 215 H34 H34 H 0 1 N N N -22.983 1.168 -4.682 -8.367 1.222 2.151 H34 215 40 215 H301 1H30 H 0 0 N N N -24.144 5.448 -7.856 -3.987 4.392 -0.886 H301 215 41 215 H302 2H30 H 0 0 N N N -23.510 4.378 -9.097 -4.615 3.439 -2.260 H302 215 42 215 H9 H9 H 0 1 N N N -21.155 5.748 -8.255 -2.107 2.076 -1.293 H9 215 43 215 H10 H10 H 0 1 N N N -21.502 2.225 -4.680 -5.572 0.126 1.635 H10 215 44 215 H11 H11 H 0 1 N N N -19.383 3.448 -5.113 -3.399 -0.986 1.414 H11 215 45 215 H16 H16 H 0 1 N N N -20.807 7.425 -6.164 -3.397 -1.625 -1.671 H16 215 46 215 H15 H15 H 0 1 N N N -22.151 9.393 -6.869 -5.074 -3.424 -1.660 H15 215 47 215 H13 H13 H 0 1 N N N -19.503 10.339 -9.992 -2.881 -5.625 1.093 H13 215 48 215 H12 H12 H 0 1 N N N -18.120 8.382 -9.394 -1.122 -3.908 1.178 H12 215 49 215 HN1 HN1 H 0 1 N N N -16.605 7.398 -7.848 0.741 -2.582 -0.412 HN1 215 50 215 H20 H20 H 0 1 N N N -13.376 2.193 -7.323 5.250 -1.447 0.779 H20 215 51 215 H18 H18 H 0 1 N N N -12.104 6.189 -6.503 4.478 1.999 -1.633 H18 215 52 215 H17 H17 H 0 1 N N N -14.441 7.021 -6.639 2.065 1.538 -1.530 H17 215 53 215 H241 1H24 H 0 0 N N N -8.847 3.528 -6.723 8.848 -0.166 -0.794 H241 215 54 215 H242 2H24 H 0 0 N N N -8.689 2.515 -5.217 9.011 -1.054 0.739 H242 215 55 215 H271 1H27 H 0 0 N N N -10.543 5.569 -5.469 10.567 1.991 1.600 H271 215 56 215 H272 2H27 H 0 0 N N N -9.100 6.639 -5.492 10.612 0.213 1.671 H272 215 57 215 H273 3H27 H 0 0 N N N -9.822 6.138 -3.926 10.752 1.044 0.104 H273 215 58 215 H261 1H26 H 0 0 N N N -9.260 4.363 -2.913 7.382 2.129 -0.129 H261 215 59 215 H262 2H26 H 0 0 N N N -7.491 4.477 -3.204 8.779 3.071 0.443 H262 215 60 215 H263 3H26 H 0 0 N N N -8.375 2.972 -3.626 8.957 1.967 -0.942 H263 215 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 215 C3 C8 SING Y N 1 215 C3 C2 DOUB Y N 2 215 C3 N4 SING Y N 3 215 C5 C6 SING Y N 4 215 C5 N4 DOUB Y N 5 215 C5 N1 SING Y N 6 215 C6 C21 SING Y N 7 215 C6 C17 DOUB Y N 8 215 C21 C20 DOUB Y N 9 215 C21 H21 SING N N 10 215 C23 O22 SING N N 11 215 C23 C24 SING N N 12 215 C23 H231 SING N N 13 215 C23 H232 SING N N 14 215 C31 C32 SING N N 15 215 C31 C30 SING N N 16 215 C31 H311 SING N N 17 215 C31 H312 SING N N 18 215 C32 N33 DOUB N Z 19 215 C32 C28 SING N N 20 215 O34 N33 SING N N 21 215 O34 H34 SING N N 22 215 C30 C29 SING N N 23 215 C30 H301 SING N N 24 215 C30 H302 SING N N 25 215 C29 C9 SING Y N 26 215 C29 C28 DOUB Y N 27 215 C9 C8 DOUB Y N 28 215 C9 H9 SING N N 29 215 C28 C10 SING Y N 30 215 C10 C11 DOUB Y N 31 215 C10 H10 SING N N 32 215 C11 C8 SING Y N 33 215 C11 H11 SING N N 34 215 C2 C7 SING Y N 35 215 C2 N1 SING Y N 36 215 C7 C16 DOUB Y N 37 215 C7 C12 SING Y N 38 215 C16 C15 SING Y N 39 215 C16 H16 SING N N 40 215 C15 N14 DOUB Y N 41 215 C15 H15 SING N N 42 215 N14 C13 SING Y N 43 215 C13 C12 DOUB Y N 44 215 C13 H13 SING N N 45 215 C12 H12 SING N N 46 215 N1 HN1 SING N N 47 215 C20 C19 SING Y N 48 215 C20 H20 SING N N 49 215 C19 C18 DOUB Y N 50 215 C19 O22 SING N N 51 215 C18 C17 SING Y N 52 215 C18 H18 SING N N 53 215 C17 H17 SING N N 54 215 C24 N25 SING N N 55 215 C24 H241 SING N N 56 215 C24 H242 SING N N 57 215 N25 C27 SING N N 58 215 N25 C26 SING N N 59 215 C27 H271 SING N N 60 215 C27 H272 SING N N 61 215 C27 H273 SING N N 62 215 C26 H261 SING N N 63 215 C26 H262 SING N N 64 215 C26 H263 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 215 SMILES ACDLabs 10.04 "O\N=C5/c4ccc(c2nc(c1ccc(OCCN(C)C)cc1)nc2c3ccncc3)cc4CC5" 215 SMILES_CANONICAL CACTVS 3.341 "CN(C)CCOc1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc5c(CC\C5=N\O)c4" 215 SMILES CACTVS 3.341 "CN(C)CCOc1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc5c(CCC5=NO)c4" 215 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(C)CCOc1ccc(cc1)c2[nH]c(c(n2)c3ccc\4c(c3)CC/C4=N/O)c5ccncc5" 215 SMILES "OpenEye OEToolkits" 1.5.0 "CN(C)CCOc1ccc(cc1)c2[nH]c(c(n2)c3ccc4c(c3)CCC4=NO)c5ccncc5" 215 InChI InChI 1.03 "InChI=1S/C27H27N5O2/c1-32(2)15-16-34-22-7-3-19(4-8-22)27-29-25(18-11-13-28-14-12-18)26(30-27)21-5-9-23-20(17-21)6-10-24(23)31-33/h3-5,7-9,11-14,17,33H,6,10,15-16H2,1-2H3,(H,29,30)/b31-24-" 215 InChIKey InChI 1.03 MLSAQOINCGAULQ-QLTSDVKISA-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 215 "SYSTEMATIC NAME" ACDLabs 10.04 "(1Z)-5-(2-{4-[2-(dimethylamino)ethoxy]phenyl}-5-pyridin-4-yl-1H-imidazol-4-yl)-2,3-dihydro-1H-inden-1-one oxime" 215 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(NZ)-N-[5-[2-[4-(2-dimethylaminoethoxy)phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 215 "Create component" 2006-01-11 RCSB 215 "Modify aromatic_flag" 2011-06-04 RCSB 215 "Modify descriptor" 2011-06-04 RCSB #