data_CIQ # _chem_comp.id CIQ _chem_comp.name "2-cyclohexyl-6-methoxy-N-[1-(1-methylethyl)piperidin-4-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H47 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-06-25 _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 509.726 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CIQ _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 3NNI _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 CIQ N1 N1 N 0 1 Y N N 19.758 15.319 7.130 -2.130 -0.966 -0.267 N1 CIQ 1 CIQ C2 C2 C 0 1 Y N N 18.534 14.804 7.421 -1.193 -1.898 -0.214 C2 CIQ 2 CIQ N3 N3 N 0 1 Y N N 18.289 13.474 7.316 0.089 -1.622 -0.199 N3 CIQ 3 CIQ C4 C4 C 0 1 Y N N 19.264 12.625 6.938 0.511 -0.348 -0.237 C4 CIQ 4 CIQ C5 C5 C 0 1 Y N N 20.531 13.136 6.647 -0.455 0.687 -0.294 C5 CIQ 5 CIQ C6 C6 C 0 1 Y N N 20.775 14.505 6.768 -1.823 0.324 -0.308 C6 CIQ 6 CIQ CAA CAA C 0 1 N N N 23.383 10.732 4.982 0.662 4.615 -0.414 CAA CIQ 7 CIQ CAB CAB C 0 1 N N N 25.317 19.393 9.520 -8.798 0.992 1.947 CAB CIQ 8 CIQ CAC CAC C 0 1 N N N 24.025 21.048 8.076 -9.153 2.366 -0.109 CAC CIQ 9 CIQ CAD CAD C 0 1 Y N N 19.031 11.249 6.838 1.872 -0.019 -0.221 CAD CIQ 10 CIQ CAE CAE C 0 1 Y N N 21.558 12.275 6.274 -0.043 2.025 -0.334 CAE CIQ 11 CIQ CAF CAF C 0 1 N N N 15.860 18.259 7.597 -0.953 -6.194 -0.052 CAF CIQ 12 CIQ CAG CAG C 0 1 N N N 15.386 16.993 6.871 -1.526 -5.457 1.160 CAG CIQ 13 CIQ CAH CAH C 0 1 N N N 16.697 17.915 8.836 -1.477 -5.549 -1.336 CAH CIQ 14 CIQ CAI CAI C 0 1 N N N 20.805 4.879 8.784 10.598 0.002 0.256 CAI CIQ 15 CIQ CAJ CAJ C 0 1 N N N 19.317 5.000 9.130 10.106 0.833 1.463 CAJ CIQ 16 CIQ CAK CAK C 0 1 N N N 18.304 7.321 5.495 5.928 1.097 -0.181 CAK CIQ 17 CIQ CAL CAL C 0 1 N N N 18.916 8.714 5.299 4.502 0.543 -0.190 CAL CIQ 18 CIQ CAM CAM C 0 1 N N N 16.562 16.058 6.549 -1.094 -3.990 1.115 CAM CIQ 19 CIQ CAN CAN C 0 1 N N N 17.876 17.014 8.459 -1.045 -4.081 -1.382 CAN CIQ 20 CIQ CAO CAO C 0 1 N N N 22.609 16.276 8.459 -5.054 1.986 -1.045 CAO CIQ 21 CIQ CAP CAP C 0 1 N N N 22.087 17.427 6.336 -4.710 0.689 1.060 CAP CIQ 22 CIQ CAQ CAQ C 0 1 N N N 20.901 5.320 7.318 9.289 -0.619 -0.294 CAQ CIQ 23 CIQ CAR CAR C 0 1 N N N 18.653 5.432 7.826 8.613 1.093 1.191 CAR CIQ 24 CIQ CAS CAS C 0 1 N N N 19.381 6.243 5.692 6.925 -0.062 -0.120 CAS CIQ 25 CIQ CAT CAT C 0 1 N N N 23.577 17.396 8.866 -6.533 1.593 -1.002 CAT CIQ 26 CIQ CAU CAU C 0 1 N N N 23.018 18.588 6.694 -6.198 0.334 1.042 CAU CIQ 27 CIQ NAX NAX N 0 1 N N N 21.985 14.958 6.426 -2.810 1.286 -0.363 NAX CIQ 28 CIQ OAY OAY O 0 1 N N N 22.364 10.089 5.792 1.688 3.622 -0.357 OAY CIQ 29 CIQ OAZ OAZ O 0 1 N N N 19.840 9.041 6.361 3.571 1.626 -0.247 OAZ CIQ 30 CIQ CBA CBA C 0 1 Y N N 21.331 10.909 6.140 1.289 2.323 -0.318 CBA CIQ 31 CIQ CBB CBB C 0 1 Y N N 20.062 10.387 6.430 2.251 1.304 -0.262 CBB CIQ 32 CIQ CBG CBG C 0 1 N N N 24.481 19.594 8.242 -8.399 1.172 0.481 CBG CIQ 33 CIQ CBH CBH C 0 1 N N N 22.646 16.157 6.946 -4.220 0.889 -0.377 CBH CIQ 34 CIQ CBI CBI C 0 1 N N N 17.372 15.721 7.808 -1.618 -3.344 -0.170 CBI CIQ 35 CIQ NBJ NBJ N 0 1 N N N 19.714 6.162 7.123 8.294 0.469 -0.112 NBJ CIQ 36 CIQ NBK NBK N 0 1 N N N 23.313 18.685 8.153 -6.953 1.414 0.394 NBK CIQ 37 CIQ HAA HAA H 0 1 N N N 24.176 10.007 4.746 1.115 5.606 -0.440 HAA CIQ 38 CIQ HAAA HAAA H 0 0 N N N 22.932 11.099 4.048 0.061 4.466 -1.311 HAAA CIQ 39 CIQ HAAB HAAB H 0 0 N N N 23.814 11.578 5.538 0.025 4.530 0.467 HAAB CIQ 40 CIQ HAB HAB H 0 1 N N N 25.621 18.339 9.598 -8.546 1.893 2.506 HAB CIQ 41 CIQ HABA HABA H 0 0 N N N 26.212 20.031 9.476 -9.871 0.812 2.012 HABA CIQ 42 CIQ HABB HABB H 0 0 N N N 24.714 19.666 10.399 -8.261 0.141 2.368 HABB CIQ 43 CIQ HAC HAC H 0 1 N N N 23.433 21.144 7.154 -8.901 3.267 0.450 HAC CIQ 44 CIQ HACA HACA H 0 0 N N N 23.408 21.339 8.939 -8.868 2.494 -1.153 HACA CIQ 45 CIQ HACB HACB H 0 0 N N N 24.906 21.704 8.017 -10.226 2.186 -0.044 HACB CIQ 46 CIQ HAD HAD H 0 1 N N N 18.056 10.849 7.075 2.619 -0.798 -0.178 HAD CIQ 47 CIQ HAE HAE H 0 1 N N N 22.545 12.672 6.086 -0.776 2.817 -0.378 HAE CIQ 48 CIQ HAF HAF H 0 1 N N N 16.476 18.854 6.907 0.135 -6.135 -0.033 HAF CIQ 49 CIQ HAFA HAFA H 0 0 N N N 14.979 18.837 7.913 -1.260 -7.240 -0.020 HAFA CIQ 50 CIQ HAG HAG H 0 1 N N N 14.674 16.459 7.517 -2.614 -5.516 1.141 HAG CIQ 51 CIQ HAGA HAGA H 0 0 N N N 14.897 17.285 5.930 -1.153 -5.917 2.075 HAGA CIQ 52 CIQ HAH HAH H 0 1 N N N 17.083 18.845 9.279 -1.069 -6.074 -2.200 HAH CIQ 53 CIQ HAHA HAHA H 0 0 N N N 16.062 17.390 9.564 -2.565 -5.608 -1.355 HAHA CIQ 54 CIQ HAI HAI H 0 1 N N N 21.416 5.524 9.432 11.063 0.645 -0.491 HAI CIQ 55 CIQ HAIA HAIA H 0 0 N N N 21.158 3.845 8.910 11.288 -0.777 0.579 HAIA CIQ 56 CIQ HAJ HAJ H 0 1 N N N 18.912 4.040 9.482 10.229 0.268 2.387 HAJ CIQ 57 CIQ HAJA HAJA H 0 0 N N N 19.154 5.744 9.924 10.650 1.776 1.520 HAJA CIQ 58 CIQ HAK HAK H 0 1 N N N 17.660 7.342 6.387 6.098 1.675 -1.089 HAK CIQ 59 CIQ HAKA HAKA H 0 0 N N N 17.712 7.068 4.603 6.063 1.739 0.689 HAKA CIQ 60 CIQ HAL HAL H 0 1 N N N 19.456 8.732 4.341 4.366 -0.099 -1.060 HAL CIQ 61 CIQ HALA HALA H 0 0 N N N 18.107 9.459 5.292 4.331 -0.035 0.719 HALA CIQ 62 CIQ HAM HAM H 0 1 N N N 16.167 15.125 6.121 -1.502 -3.464 1.978 HAM CIQ 63 CIQ HAMA HAMA H 0 0 N N N 17.223 16.556 5.825 -0.006 -3.930 1.134 HAMA CIQ 64 CIQ HAN HAN H 0 1 N N N 18.525 17.547 7.749 0.043 -4.022 -1.362 HAN CIQ 65 CIQ HANA HANA H 0 0 N N N 18.444 16.764 9.367 -1.418 -3.621 -2.297 HANA CIQ 66 CIQ HAO HAO H 0 1 N N N 22.918 15.326 8.919 -4.739 2.103 -2.081 HAO CIQ 67 CIQ HAOA HAOA H 0 0 N N N 21.590 16.519 8.793 -4.912 2.926 -0.512 HAOA CIQ 68 CIQ HAP HAP H 0 1 N N N 21.080 17.620 6.735 -4.562 1.609 1.626 HAP CIQ 69 CIQ HAPA HAPA H 0 0 N N N 22.028 17.320 5.243 -4.148 -0.120 1.527 HAPA CIQ 70 CIQ HAQ HAQ H 0 1 N N N 21.827 5.883 7.129 9.395 -0.870 -1.349 HAQ CIQ 71 CIQ HAQA HAQA H 0 0 N N N 20.895 4.455 6.638 9.007 -1.498 0.285 HAQA CIQ 72 CIQ HAR HAR H 0 1 N N N 18.307 4.565 7.244 8.008 0.641 1.977 HAR CIQ 73 CIQ HARA HARA H 0 0 N N N 17.779 6.073 8.013 8.425 2.166 1.145 HARA CIQ 74 CIQ HAS HAS H 0 1 N N N 19.001 5.271 5.344 6.754 -0.641 0.789 HAS CIQ 75 CIQ HASA HASA H 0 0 N N N 20.280 6.508 5.116 6.789 -0.705 -0.990 HASA CIQ 76 CIQ HAT HAT H 0 1 N N N 23.469 17.570 9.947 -7.131 2.378 -1.464 HAT CIQ 77 CIQ HATA HATA H 0 0 N N N 24.601 17.072 8.627 -6.676 0.660 -1.546 HATA CIQ 78 CIQ HAU HAU H 0 1 N N N 23.969 18.442 6.161 -6.343 -0.593 0.487 HAU CIQ 79 CIQ HAUA HAUA H 0 0 N N N 22.535 19.525 6.379 -6.553 0.205 2.064 HAUA CIQ 80 CIQ HNAX HNAX H 0 0 N N N 22.604 14.212 6.672 -2.571 2.226 -0.393 HNAX CIQ 81 CIQ HBG HBG H 0 1 N N N 25.159 19.338 7.415 -8.651 0.271 -0.077 HBG CIQ 82 CIQ HBH HBH H 0 1 N N N 23.698 16.035 6.648 -4.331 -0.042 -0.933 HBH CIQ 83 CIQ HBI HBI H 0 1 N N N 16.740 15.198 8.540 -2.706 -3.403 -0.189 HBI CIQ 84 # 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 CIQ N1 C2 DOUB Y N 1 CIQ N1 C6 SING Y N 2 CIQ C2 N3 SING Y N 3 CIQ C2 CBI SING N N 4 CIQ N3 C4 DOUB Y N 5 CIQ C4 C5 SING Y N 6 CIQ C4 CAD SING Y N 7 CIQ C5 C6 DOUB Y N 8 CIQ C5 CAE SING Y N 9 CIQ C6 NAX SING N N 10 CIQ CAA OAY SING N N 11 CIQ CAB CBG SING N N 12 CIQ CAC CBG SING N N 13 CIQ CAD CBB DOUB Y N 14 CIQ CAE CBA DOUB Y N 15 CIQ CAF CAG SING N N 16 CIQ CAF CAH SING N N 17 CIQ CAG CAM SING N N 18 CIQ CAH CAN SING N N 19 CIQ CAI CAJ SING N N 20 CIQ CAI CAQ SING N N 21 CIQ CAJ CAR SING N N 22 CIQ CAK CAL SING N N 23 CIQ CAK CAS SING N N 24 CIQ CAL OAZ SING N N 25 CIQ CAM CBI SING N N 26 CIQ CAN CBI SING N N 27 CIQ CAO CAT SING N N 28 CIQ CAO CBH SING N N 29 CIQ CAP CAU SING N N 30 CIQ CAP CBH SING N N 31 CIQ CAQ NBJ SING N N 32 CIQ CAR NBJ SING N N 33 CIQ CAS NBJ SING N N 34 CIQ CAT NBK SING N N 35 CIQ CAU NBK SING N N 36 CIQ NAX CBH SING N N 37 CIQ OAY CBA SING N N 38 CIQ OAZ CBB SING N N 39 CIQ CBA CBB SING Y N 40 CIQ CBG NBK SING N N 41 CIQ CAA HAA SING N N 42 CIQ CAA HAAA SING N N 43 CIQ CAA HAAB SING N N 44 CIQ CAB HAB SING N N 45 CIQ CAB HABA SING N N 46 CIQ CAB HABB SING N N 47 CIQ CAC HAC SING N N 48 CIQ CAC HACA SING N N 49 CIQ CAC HACB SING N N 50 CIQ CAD HAD SING N N 51 CIQ CAE HAE SING N N 52 CIQ CAF HAF SING N N 53 CIQ CAF HAFA SING N N 54 CIQ CAG HAG SING N N 55 CIQ CAG HAGA SING N N 56 CIQ CAH HAH SING N N 57 CIQ CAH HAHA SING N N 58 CIQ CAI HAI SING N N 59 CIQ CAI HAIA SING N N 60 CIQ CAJ HAJ SING N N 61 CIQ CAJ HAJA SING N N 62 CIQ CAK HAK SING N N 63 CIQ CAK HAKA SING N N 64 CIQ CAL HAL SING N N 65 CIQ CAL HALA SING N N 66 CIQ CAM HAM SING N N 67 CIQ CAM HAMA SING N N 68 CIQ CAN HAN SING N N 69 CIQ CAN HANA SING N N 70 CIQ CAO HAO SING N N 71 CIQ CAO HAOA SING N N 72 CIQ CAP HAP SING N N 73 CIQ CAP HAPA SING N N 74 CIQ CAQ HAQ SING N N 75 CIQ CAQ HAQA SING N N 76 CIQ CAR HAR SING N N 77 CIQ CAR HARA SING N N 78 CIQ CAS HAS SING N N 79 CIQ CAS HASA SING N N 80 CIQ CAT HAT SING N N 81 CIQ CAT HATA SING N N 82 CIQ CAU HAU SING N N 83 CIQ CAU HAUA SING N N 84 CIQ NAX HNAX SING N N 85 CIQ CBG HBG SING N N 86 CIQ CBH HBH SING N N 87 CIQ CBI HBI SING N N 88 # 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 CIQ SMILES ACDLabs 12.01 "O(c5cc2c(nc(nc2NC1CCN(C(C)C)CC1)C3CCCCC3)cc5OCCCN4CCCC4)C" CIQ SMILES_CANONICAL CACTVS 3.370 "COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN4CCCC4)C5CCCCC5" CIQ SMILES CACTVS 3.370 "COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN4CCCC4)C5CCCCC5" CIQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)N1CCC(CC1)Nc2c3cc(c(cc3nc(n2)C4CCCCC4)OCCCN5CCCC5)OC" CIQ SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)N1CCC(CC1)Nc2c3cc(c(cc3nc(n2)C4CCCCC4)OCCCN5CCCC5)OC" CIQ InChI InChI 1.03 "InChI=1S/C30H47N5O2/c1-22(2)35-17-12-24(13-18-35)31-30-25-20-27(36-3)28(37-19-9-16-34-14-7-8-15-34)21-26(25)32-29(33-30)23-10-5-4-6-11-23/h20-24H,4-19H2,1-3H3,(H,31,32,33)" CIQ InChIKey InChI 1.03 QOECJCJVIMVJGX-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 CIQ "SYSTEMATIC NAME" ACDLabs 12.01 "2-cyclohexyl-6-methoxy-N-[1-(propan-2-yl)piperidin-4-yl]-7-[3-(pyrrolidin-1-yl)propoxy]quinazolin-4-amine" CIQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-cyclohexyl-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CIQ "Create component" 2010-06-25 RCSB CIQ "Modify aromatic_flag" 2011-06-04 RCSB CIQ "Modify descriptor" 2011-06-04 RCSB #