data_66L
# 
_chem_comp.id                                    66L 
_chem_comp.name                                  "N-[3-fluoro-4-({7-[2-(morpholin-4-yl)ethoxy]-1,6-naphthyridin-4-yl}oxy)phenyl]-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H29 F2 N5 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-02-04 
_chem_comp.pdbx_modified_date                    2017-01-26 
_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                        589.589 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     66L 
_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        5HTI 
_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 
66L CAS C1  C 0 1 N N N 8.490  -28.266 -29.957 -11.227 1.062  -0.253 CAS 66L 1  
66L CAP C2  C 0 1 N N N 7.404  -28.713 -28.972 -11.914 -0.079 -1.008 CAP 66L 2  
66L OBB O1  O 0 1 N N N 6.624  -29.752 -29.536 -12.037 -1.211 -0.142 OBB 66L 3  
66L CAQ C3  C 0 1 N N N 6.220  -29.469 -30.865 -10.787 -1.689 0.362  CAQ 66L 4  
66L CAT C4  C 0 1 N N N 7.401  -28.958 -31.696 -10.089 -0.564 1.131  CAT 66L 5  
66L NBP N1  N 0 1 N N N 7.990  -27.931 -31.121 -9.924  0.598  0.246  NBP 66L 6  
66L CAU C5  C 0 1 N N N 8.946  -27.482 -31.910 -9.206  1.683  0.930  CAU 66L 7  
66L CAR C6  C 0 1 N N N 9.600  -26.210 -31.316 -7.735  1.296  1.094  CAR 66L 8  
66L OBC O2  O 0 1 N N N 8.566  -25.244 -31.211 -7.110  1.245  -0.190 OBC 66L 9  
66L CBK C7  C 0 1 Y N N 9.054  -23.911 -31.169 -5.794  0.914  -0.222 CBK 66L 10 
66L CAO C8  C 0 1 Y N N 10.404 -23.613 -31.032 -5.146  0.851  -1.436 CAO 66L 11 
66L NAX N2  N 0 1 Y N N 8.134  -22.955 -31.262 -5.161  0.663  0.920  NAX 66L 12 
66L CAM C9  C 0 1 Y N N 8.468  -21.654 -31.247 -3.889  0.337  0.965  CAM 66L 13 
66L CBO C10 C 0 1 Y N N 9.816  -21.293 -31.106 -3.146  0.242  -0.217 CBO 66L 14 
66L CBN C11 C 0 1 Y N N 10.811 -22.264 -30.997 -3.784  0.507  -1.457 CBN 66L 15 
66L NAY N3  N 0 1 Y N N 12.095 -21.888 -30.844 -3.094  0.428  -2.596 NAY 66L 16 
66L CAE C12 C 0 1 Y N N 12.448 -20.587 -30.791 -1.820  0.106  -2.605 CAE 66L 17 
66L CAF C13 C 0 1 Y N N 11.498 -19.572 -30.912 -1.125  -0.169 -1.436 CAF 66L 18 
66L CBM C14 C 0 1 Y N N 10.161 -19.949 -31.068 -1.777  -0.105 -0.215 CBM 66L 19 
66L OBD O3  O 0 1 N N N 9.082  -19.051 -31.211 -1.122  -0.363 0.942  OBD 66L 20 
66L CBL C15 C 0 1 Y N N 9.283  -17.741 -30.719 0.218   -0.586 0.882  CBL 66L 21 
66L CBJ C16 C 0 1 Y N N 9.342  -16.665 -31.597 1.100   0.487  0.845  CBJ 66L 22 
66L FAD F1  F 0 1 N N N 9.248  -16.898 -32.924 0.627   1.752  0.869  FAD 66L 23 
66L CAN C17 C 0 1 Y N N 9.520  -15.363 -31.116 2.462   0.260  0.783  CAN 66L 24 
66L CAL C18 C 0 1 Y N N 9.368  -17.544 -29.341 0.704   -1.884 0.863  CAL 66L 25 
66L CAK C19 C 0 1 Y N N 9.543  -16.251 -28.855 2.065   -2.112 0.801  CAK 66L 26 
66L CBI C20 C 0 1 Y N N 9.615  -15.163 -29.718 2.948   -1.041 0.758  CBI 66L 27 
66L NBA N4  N 0 1 N N N 9.811  -13.876 -29.107 4.328   -1.273 0.695  NBA 66L 28 
66L CBF C21 C 0 1 N N N 9.681  -12.596 -29.719 4.812   -2.248 -0.099 CBF 66L 29 
66L OAB O4  O 0 1 N N N 9.362  -12.477 -30.904 4.060   -2.880 -0.811 OAB 66L 30 
66L CBQ C22 C 0 1 N N N 9.929  -11.292 -28.944 6.288   -2.553 -0.104 CBQ 66L 31 
66L CAV C23 C 0 1 N N N 8.990  -10.311 -29.358 6.731   -3.889 -0.704 CAV 66L 32 
66L CAW C24 C 0 1 N N N 10.513 -10.320 -29.796 6.780   -3.677 0.811  CAW 66L 33 
66L CBE C25 C 0 1 N N N 10.275 -11.715 -27.523 7.196   -1.367 -0.299 CBE 66L 34 
66L OAA O5  O 0 1 N N N 10.339 -12.843 -27.048 7.985   -1.353 -1.220 OAA 66L 35 
66L NAZ N5  N 0 1 N N N 10.558 -10.587 -26.709 7.131   -0.322 0.549  NAZ 66L 36 
66L CBH C26 C 0 1 Y N N 10.874 -10.743 -25.325 7.919   0.814  0.322  CBH 66L 37 
66L CAI C27 C 0 1 Y N N 11.922 -11.564 -24.910 8.542   1.452  1.387  CAI 66L 38 
66L CAG C28 C 0 1 Y N N 12.159 -11.678 -23.527 9.319   2.571  1.161  CAG 66L 39 
66L CBG C29 C 0 1 Y N N 11.343 -10.989 -22.648 9.476   3.057  -0.126 CBG 66L 40 
66L FAC F2  F 0 1 N N N 11.566 -11.102 -21.326 10.237  4.152  -0.345 FAC 66L 41 
66L CAH C30 C 0 1 Y N N 10.300 -10.188 -23.077 8.856   2.423  -1.189 CAH 66L 42 
66L CAJ C31 C 0 1 Y N N 10.061 -10.060 -24.438 8.083   1.300  -0.968 CAJ 66L 43 
66L H1  H1  H 0 1 N N N 9.201  -29.093 -30.101 -11.079 1.907  -0.926 H1  66L 44 
66L H2  H2  H 0 1 N N N 9.017  -27.398 -29.534 -11.850 1.370  0.586  H2  66L 45 
66L H3  H3  H 0 1 N N N 7.879  -29.077 -28.049 -12.904 0.242  -1.331 H3  66L 46 
66L H4  H4  H 0 1 N N N 6.753  -27.858 -28.737 -11.317 -0.350 -1.879 H4  66L 47 
66L H5  H5  H 0 1 N N N 5.433  -28.701 -30.847 -10.963 -2.532 1.031  H5  66L 48 
66L H6  H6  H 0 1 N N N 5.826  -30.387 -31.325 -10.158 -2.008 -0.468 H6  66L 49 
66L H7  H7  H 0 1 N N N 7.034  -28.650 -32.686 -10.694 -0.282 1.993  H7  66L 50 
66L H8  H8  H 0 1 N N N 8.134  -29.770 -31.812 -9.111  -0.906 1.469  H8  66L 51 
66L H10 H10 H 0 1 N N N 8.517  -27.241 -32.894 -9.278  2.595  0.338  H10 66L 52 
66L H11 H11 H 0 1 N N N 9.714  -28.261 -32.025 -9.649  1.850  1.911  H11 66L 53 
66L H12 H12 H 0 1 N N N 10.022 -26.426 -30.323 -7.231  2.037  1.714  H12 66L 54 
66L H13 H13 H 0 1 N N N 10.396 -25.845 -31.981 -7.667  0.318  1.570  H13 66L 55 
66L H14 H14 H 0 1 N N N 11.133 -24.406 -30.953 -5.675  1.062  -2.354 H14 66L 56 
66L H15 H15 H 0 1 N N N 7.707  -20.894 -31.342 -3.416  0.143  1.917  H15 66L 57 
66L H16 H16 H 0 1 N N N 13.487 -20.326 -30.652 -1.299  0.053  -3.550 H16 66L 58 
66L H17 H17 H 0 1 N N N 11.786 -18.531 -30.886 -0.078  -0.431 -1.477 H17 66L 59 
66L H18 H18 H 0 1 N N N 9.584  -14.528 -31.798 3.149   1.093  0.754  H18 66L 60 
66L H19 H19 H 0 1 N N N 9.299  -18.381 -28.662 0.018   -2.718 0.896  H19 66L 61 
66L H20 H20 H 0 1 N N N 9.624  -16.090 -27.790 2.443   -3.124 0.787  H20 66L 62 
66L H21 H21 H 0 1 N N N 10.068 -13.880 -28.141 4.935   -0.731 1.223  H21 66L 63 
66L H22 H22 H 0 1 N N N 8.615  -9.559  -28.648 5.955   -4.547 -1.096 H22 66L 64 
66L H23 H23 H 0 1 N N N 8.198  -10.562 -30.079 7.680   -3.910 -1.240 H23 66L 65 
66L H24 H24 H 0 1 N N N 10.798 -10.577 -30.827 7.760   -3.558 1.271  H24 66L 66 
66L H25 H25 H 0 1 N N N 11.216 -9.574  -29.396 6.036   -4.195 1.416  H25 66L 67 
66L H26 H26 H 0 1 N N N 10.536 -9.671  -27.110 6.540   -0.356 1.316  H26 66L 68 
66L H27 H27 H 0 1 N N N 12.532 -12.095 -25.626 8.419   1.073  2.390  H27 66L 69 
66L H28 H28 H 0 1 N N N 12.966 -12.294 -23.158 9.803   3.068  1.988  H28 66L 70 
66L H29 H29 H 0 1 N N N 9.679  -9.669  -22.362 8.980   2.804  -2.192 H29 66L 71 
66L H30 H30 H 0 1 N N N 9.255  -9.438  -24.798 7.602   0.803  -1.798 H30 66L 72 
# 
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 
66L FAD CBJ SING N N 1  
66L CAU CAR SING N N 2  
66L CAU NBP SING N N 3  
66L CAT NBP SING N N 4  
66L CAT CAQ SING N N 5  
66L CBJ CAN DOUB Y N 6  
66L CBJ CBL SING Y N 7  
66L CAR OBC SING N N 8  
66L NAX CAM DOUB Y N 9  
66L NAX CBK SING Y N 10 
66L CAM CBO SING Y N 11 
66L OBC CBK SING N N 12 
66L OBD CBM SING N N 13 
66L OBD CBL SING N N 14 
66L CBK CAO DOUB Y N 15 
66L NBP CAS SING N N 16 
66L CAN CBI SING Y N 17 
66L CBO CBM DOUB Y N 18 
66L CBO CBN SING Y N 19 
66L CBM CAF SING Y N 20 
66L CAO CBN SING Y N 21 
66L CBN NAY DOUB Y N 22 
66L CAF CAE DOUB Y N 23 
66L OAB CBF DOUB N N 24 
66L CAQ OBB SING N N 25 
66L NAY CAE SING Y N 26 
66L CBL CAL DOUB Y N 27 
66L CAS CAP SING N N 28 
66L CAW CAV SING N N 29 
66L CAW CBQ SING N N 30 
66L CBF NBA SING N N 31 
66L CBF CBQ SING N N 32 
66L CBI NBA SING N N 33 
66L CBI CAK DOUB Y N 34 
66L OBB CAP SING N N 35 
66L CAV CBQ SING N N 36 
66L CAL CAK SING Y N 37 
66L CBQ CBE SING N N 38 
66L CBE OAA DOUB N N 39 
66L CBE NAZ SING N N 40 
66L NAZ CBH SING N N 41 
66L CBH CAI DOUB Y N 42 
66L CBH CAJ SING Y N 43 
66L CAI CAG SING Y N 44 
66L CAJ CAH DOUB Y N 45 
66L CAG CBG DOUB Y N 46 
66L CAH CBG SING Y N 47 
66L CBG FAC SING N N 48 
66L CAS H1  SING N N 49 
66L CAS H2  SING N N 50 
66L CAP H3  SING N N 51 
66L CAP H4  SING N N 52 
66L CAQ H5  SING N N 53 
66L CAQ H6  SING N N 54 
66L CAT H7  SING N N 55 
66L CAT H8  SING N N 56 
66L CAU H10 SING N N 57 
66L CAU H11 SING N N 58 
66L CAR H12 SING N N 59 
66L CAR H13 SING N N 60 
66L CAO H14 SING N N 61 
66L CAM H15 SING N N 62 
66L CAE H16 SING N N 63 
66L CAF H17 SING N N 64 
66L CAN H18 SING N N 65 
66L CAL H19 SING N N 66 
66L CAK H20 SING N N 67 
66L NBA H21 SING N N 68 
66L CAV H22 SING N N 69 
66L CAV H23 SING N N 70 
66L CAW H24 SING N N 71 
66L CAW H25 SING N N 72 
66L NAZ H26 SING N N 73 
66L CAI H27 SING N N 74 
66L CAG H28 SING N N 75 
66L CAH H29 SING N N 76 
66L CAJ H30 SING N N 77 
# 
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 
66L SMILES           ACDLabs              12.01 "C1COCCN1CCOc2cc3c(cn2)c(ccn3)Oc4ccc(cc4F)NC(C6(C(=O)Nc5ccc(F)cc5)CC6)=O" 
66L InChI            InChI                1.03  
"InChI=1S/C31H29F2N5O5/c32-20-1-3-21(4-2-20)36-29(39)31(8-9-31)30(40)37-22-5-6-27(24(33)17-22)43-26-7-10-34-25-18-28(35-19-23(25)26)42-16-13-38-11-14-41-15-12-38/h1-7,10,17-19H,8-9,11-16H2,(H,36,39)(H,37,40)" 
66L InChIKey         InChI                1.03  GGMOWJSRHCAARI-UHFFFAOYSA-N 
66L SMILES_CANONICAL CACTVS               3.385 "Fc1ccc(NC(=O)C2(CC2)C(=O)Nc3ccc(Oc4ccnc5cc(OCCN6CCOCC6)ncc45)c(F)c3)cc1" 
66L SMILES           CACTVS               3.385 "Fc1ccc(NC(=O)C2(CC2)C(=O)Nc3ccc(Oc4ccnc5cc(OCCN6CCOCC6)ncc45)c(F)c3)cc1" 
66L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1NC(=O)C2(CC2)C(=O)Nc3ccc(c(c3)F)Oc4ccnc5c4cnc(c5)OCCN6CCOCC6)F" 
66L SMILES           "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1NC(=O)C2(CC2)C(=O)Nc3ccc(c(c3)F)Oc4ccnc5c4cnc(c5)OCCN6CCOCC6)F" 
# 
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 
66L "SYSTEMATIC NAME" ACDLabs              12.01 "N-[3-fluoro-4-({7-[2-(morpholin-4-yl)ethoxy]-1,6-naphthyridin-4-yl}oxy)phenyl]-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide"          
66L "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}1'-[3-fluoranyl-4-[[7-(2-morpholin-4-ylethoxy)-1,6-naphthyridin-4-yl]oxy]phenyl]-~{N}1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
66L "Create component" 2016-02-04 RCSB 
66L "Initial release"  2017-02-01 RCSB 
# 
