data_2RS
# 
_chem_comp.id                                    2RS 
_chem_comp.name                                  "4-({4-[3-(morpholin-4-yl)propoxy]-6-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H31 N7 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-01-14 
_chem_comp.pdbx_modified_date                    2014-05-16 
_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                        473.570 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2RS 
_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        4O44 
_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 
2RS CAQ CAQ C 0 1 N N N 45.095 -22.939 13.135 5.563  -3.032 0.831  CAQ 2RS 1  
2RS CAN CAN C 0 1 N N N 45.290 -21.658 12.280 6.188  -4.422 0.975  CAN 2RS 2  
2RS OAX OAX O 0 1 N N N 44.245 -20.728 12.557 5.986  -5.158 -0.234 OAX 2RS 3  
2RS CAO CAO C 0 1 N N N 44.368 -20.229 13.889 4.610  -5.315 -0.590 CAO 2RS 4  
2RS CAR CAR C 0 1 N N N 44.198 -21.380 14.912 3.969  -3.934 -0.751 CAR 2RS 5  
2RS NBI NBI N 0 1 N N N 44.184 -22.728 14.287 4.138  -3.173 0.496  NBI 2RS 6  
2RS CAP CAP C 0 1 N N N 44.031 -23.855 15.237 3.487  -1.859 0.403  CAP 2RS 7  
2RS CAL CAL C 0 1 N N N 45.270 -24.269 16.074 1.972  -2.047 0.303  CAL 2RS 8  
2RS CAM CAM C 0 1 N N N 44.970 -24.995 17.400 1.293  -0.679 0.207  CAM 2RS 9  
2RS OAY OAY O 0 1 N N N 46.158 -25.325 18.121 -0.122 -0.855 0.113  OAY 2RS 10 
2RS NAV NAV N 0 1 N N N 44.173 -28.080 21.522 -0.426 3.801  -0.073 NAV 2RS 11 
2RS CBD CBD C 0 1 Y N N 44.559 -29.273 22.173 0.965  3.897  -0.084 CBD 2RS 12 
2RS CAH CAH C 0 1 Y N N 44.568 -30.600 21.634 1.720  2.960  -0.783 CAH 2RS 13 
2RS CAF CAF C 0 1 Y N N 45.034 -31.689 22.408 3.094  3.052  -0.797 CAF 2RS 14 
2RS CBA CBA C 0 1 Y N N 45.506 -31.475 23.723 3.730  4.089  -0.107 CBA 2RS 15 
2RS CAE CAE C 0 1 N N N 45.993 -32.561 24.544 5.158  4.188  -0.119 CAE 2RS 16 
2RS NAD NAD N 0 1 N N N 46.385 -33.429 25.198 6.292  4.266  -0.128 NAD 2RS 17 
2RS CAG CAG C 0 1 Y N N 45.519 -30.178 24.265 2.968  5.028  0.594  CAG 2RS 18 
2RS CAI CAI C 0 1 Y N N 45.056 -29.097 23.493 1.595  4.933  0.599  CAI 2RS 19 
2RS NAS NAS N 0 1 Y N N 46.000 -26.590 21.970 -2.355 2.466  -0.162 NAS 2RS 20 
2RS CBF CBF C 0 1 Y N N 46.891 -25.685 21.540 -2.937 1.271  -0.162 CBF 2RS 21 
2RS CBG CBG C 0 1 Y N N 46.047 -25.815 19.414 -0.875 0.265  0.020  CBG 2RS 22 
2RS NAU NAU N 0 1 Y N N 46.940 -25.277 20.261 -2.196 0.170  -0.071 NAU 2RS 23 
2RS NAT NAT N 0 1 Y N N 45.116 -26.740 19.802 -0.293 1.458  0.019  NAT 2RS 24 
2RS CBE CBE C 0 1 Y N N 45.109 -27.106 21.107 -1.032 2.559  -0.072 CBE 2RS 25 
2RS NAW NAW N 0 1 N N N 47.814 -25.107 22.403 -4.312 1.172  -0.255 NAW 2RS 26 
2RS CBH CBH C 0 1 Y N N 47.843 -25.195 23.805 -4.933 -0.076 -0.140 CBH 2RS 27 
2RS CBB CBB C 0 1 Y N N 47.113 -24.281 24.650 -5.844 -0.308 0.882  CBB 2RS 28 
2RS CAB CAB C 0 1 N N N 46.207 -23.175 24.119 -6.165 0.784  1.869  CAB 2RS 29 
2RS CAJ CAJ C 0 1 Y N N 47.208 -24.399 26.060 -6.455 -1.542 0.992  CAJ 2RS 30 
2RS CAZ CAZ C 0 1 Y N N 48.022 -25.394 26.650 -6.161 -2.545 0.087  CAZ 2RS 31 
2RS CAA CAA C 0 1 N N N 48.144 -25.544 28.153 -6.830 -3.889 0.210  CAA 2RS 32 
2RS CAK CAK C 0 1 Y N N 48.745 -26.273 25.827 -5.254 -2.316 -0.932 CAK 2RS 33 
2RS CBC CBC C 0 1 Y N N 48.667 -26.183 24.419 -4.644 -1.083 -1.052 CBC 2RS 34 
2RS CAC CAC C 0 1 N N N 49.494 -27.176 23.611 -3.662 -0.833 -2.167 CAC 2RS 35 
2RS H1  H1  H 0 1 N N N 44.675 -23.728 12.495 5.664  -2.488 1.770  H1  2RS 36 
2RS H2  H2  H 0 1 N N N 46.076 -23.260 13.517 6.071  -2.485 0.036  H2  2RS 37 
2RS H3  H3  H 0 1 N N N 45.268 -21.924 11.213 7.256  -4.323 1.167  H3  2RS 38 
2RS H4  H4  H 0 1 N N N 46.260 -21.200 12.524 5.715  -4.949 1.805  H4  2RS 39 
2RS H5  H5  H 0 1 N N N 45.362 -19.774 14.016 4.537  -5.861 -1.531 H5  2RS 40 
2RS H6  H6  H 0 1 N N N 43.592 -19.469 14.065 4.092  -5.867 0.194  H6  2RS 41 
2RS H7  H7  H 0 1 N N N 45.032 -21.336 15.628 4.452  -3.401 -1.571 H7  2RS 42 
2RS H8  H8  H 0 1 N N N 43.248 -21.234 15.447 2.907  -4.048 -0.967 H8  2RS 43 
2RS H10 H10 H 0 1 N N N 43.234 -23.582 15.944 3.722  -1.274 1.292  H10 2RS 44 
2RS H11 H11 H 0 1 N N N 43.719 -24.735 14.655 3.848  -1.336 -0.482 H11 2RS 45 
2RS H12 H12 H 0 1 N N N 45.888 -24.937 15.455 1.737  -2.633 -0.586 H12 2RS 46 
2RS H13 H13 H 0 1 N N N 45.839 -23.357 16.309 1.611  -2.570 1.189  H13 2RS 47 
2RS H14 H14 H 0 1 N N N 44.346 -24.341 18.027 1.529  -0.094 1.095  H14 2RS 48 
2RS H15 H15 H 0 1 N N N 44.422 -25.923 17.179 1.654  -0.156 -0.679 H15 2RS 49 
2RS H16 H16 H 0 1 N N N 43.201 -27.919 21.348 -0.967 4.605  -0.066 H16 2RS 50 
2RS H17 H17 H 0 1 N N N 44.216 -30.771 20.627 1.228  2.160  -1.316 H17 2RS 51 
2RS H18 H18 H 0 1 N N N 45.029 -32.686 21.993 3.679  2.325  -1.339 H18 2RS 52 
2RS H19 H19 H 0 1 N N N 45.882 -30.012 25.268 3.456  5.830  1.129  H19 2RS 53 
2RS H20 H20 H 0 1 N N N 45.079 -28.104 23.916 1.005  5.661  1.136  H20 2RS 54 
2RS H21 H21 H 0 1 N N N 48.540 -24.567 21.978 -4.847 1.968  -0.400 H21 2RS 55 
2RS H22 H22 H 0 1 N N N 45.186 -23.565 23.996 -7.057 1.319  1.542  H22 2RS 56 
2RS H23 H23 H 0 1 N N N 46.196 -22.337 24.831 -6.344 0.345  2.851  H23 2RS 57 
2RS H24 H24 H 0 1 N N N 46.586 -22.826 23.147 -5.327 1.478  1.929  H24 2RS 58 
2RS H25 H25 H 0 1 N N N 46.652 -23.721 26.691 -7.163 -1.724 1.787  H25 2RS 59 
2RS H26 H26 H 0 1 N N N 48.975 -24.923 28.518 -7.755 -3.889 -0.367 H26 2RS 60 
2RS H27 H27 H 0 1 N N N 47.208 -25.220 28.631 -6.164 -4.663 -0.171 H27 2RS 61 
2RS H28 H28 H 0 1 N N N 48.337 -26.598 28.402 -7.056 -4.088 1.258  H28 2RS 62 
2RS H29 H29 H 0 1 N N N 49.370 -27.030 26.277 -5.027 -3.102 -1.638 H29 2RS 63 
2RS H30 H30 H 0 1 N N N 50.490 -26.751 23.415 -2.679 -1.205 -1.876 H30 2RS 64 
2RS H31 H31 H 0 1 N N N 49.600 -28.112 24.179 -3.994 -1.350 -3.067 H31 2RS 65 
2RS H32 H32 H 0 1 N N N 48.989 -27.382 22.656 -3.601 0.238  -2.364 H32 2RS 66 
# 
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 
2RS CAN OAX SING N N 1  
2RS CAN CAQ SING N N 2  
2RS OAX CAO SING N N 3  
2RS CAQ NBI SING N N 4  
2RS CAO CAR SING N N 5  
2RS NBI CAR SING N N 6  
2RS NBI CAP SING N N 7  
2RS CAP CAL SING N N 8  
2RS CAL CAM SING N N 9  
2RS CAM OAY SING N N 10 
2RS OAY CBG SING N N 11 
2RS CBG NAT DOUB Y N 12 
2RS CBG NAU SING Y N 13 
2RS NAT CBE SING Y N 14 
2RS NAU CBF DOUB Y N 15 
2RS CBE NAV SING N N 16 
2RS CBE NAS DOUB Y N 17 
2RS NAV CBD SING N N 18 
2RS CBF NAS SING Y N 19 
2RS CBF NAW SING N N 20 
2RS CAH CBD DOUB Y N 21 
2RS CAH CAF SING Y N 22 
2RS CBD CAI SING Y N 23 
2RS NAW CBH SING N N 24 
2RS CAF CBA DOUB Y N 25 
2RS CAI CAG DOUB Y N 26 
2RS CAC CBC SING N N 27 
2RS CBA CAG SING Y N 28 
2RS CBA CAE SING N N 29 
2RS CBH CBC DOUB Y N 30 
2RS CBH CBB SING Y N 31 
2RS CAB CBB SING N N 32 
2RS CBC CAK SING Y N 33 
2RS CAE NAD TRIP N N 34 
2RS CBB CAJ DOUB Y N 35 
2RS CAK CAZ DOUB Y N 36 
2RS CAJ CAZ SING Y N 37 
2RS CAZ CAA SING N N 38 
2RS CAQ H1  SING N N 39 
2RS CAQ H2  SING N N 40 
2RS CAN H3  SING N N 41 
2RS CAN H4  SING N N 42 
2RS CAO H5  SING N N 43 
2RS CAO H6  SING N N 44 
2RS CAR H7  SING N N 45 
2RS CAR H8  SING N N 46 
2RS CAP H10 SING N N 47 
2RS CAP H11 SING N N 48 
2RS CAL H12 SING N N 49 
2RS CAL H13 SING N N 50 
2RS CAM H14 SING N N 51 
2RS CAM H15 SING N N 52 
2RS NAV H16 SING N N 53 
2RS CAH H17 SING N N 54 
2RS CAF H18 SING N N 55 
2RS CAG H19 SING N N 56 
2RS CAI H20 SING N N 57 
2RS NAW H21 SING N N 58 
2RS CAB H22 SING N N 59 
2RS CAB H23 SING N N 60 
2RS CAB H24 SING N N 61 
2RS CAJ H25 SING N N 62 
2RS CAA H26 SING N N 63 
2RS CAA H27 SING N N 64 
2RS CAA H28 SING N N 65 
2RS CAK H29 SING N N 66 
2RS CAC H30 SING N N 67 
2RS CAC H31 SING N N 68 
2RS CAC H32 SING N N 69 
# 
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 
2RS SMILES           ACDLabs              12.01 "N#Cc1ccc(cc1)Nc2nc(nc(n2)Nc3c(cc(cc3C)C)C)OCCCN4CCOCC4"                                                                                                                          
2RS InChI            InChI                1.03  "InChI=1S/C26H31N7O2/c1-18-15-19(2)23(20(3)16-18)29-25-30-24(28-22-7-5-21(17-27)6-8-22)31-26(32-25)35-12-4-9-33-10-13-34-14-11-33/h5-8,15-16H,4,9-14H2,1-3H3,(H2,28,29,30,31,32)" 
2RS InChIKey         InChI                1.03  WHJBZYIBIYGODX-UHFFFAOYSA-N                                                                                                                                                       
2RS SMILES_CANONICAL CACTVS               3.385 "Cc1cc(C)c(Nc2nc(Nc3ccc(cc3)C#N)nc(OCCCN4CCOCC4)n2)c(C)c1"                                                                                                                        
2RS SMILES           CACTVS               3.385 "Cc1cc(C)c(Nc2nc(Nc3ccc(cc3)C#N)nc(OCCCN4CCOCC4)n2)c(C)c1"                                                                                                                        
2RS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(c(c(c1)C)Nc2nc(nc(n2)OCCCN3CCOCC3)Nc4ccc(cc4)C#N)C"                                                                                                                        
2RS SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1cc(c(c(c1)C)Nc2nc(nc(n2)OCCCN3CCOCC3)Nc4ccc(cc4)C#N)C"                                                                                                                        
# 
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 
2RS "SYSTEMATIC NAME" ACDLabs              12.01 "4-({4-[3-(morpholin-4-yl)propoxy]-6-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile"      
2RS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[[4-(3-morpholin-4-ylpropoxy)-6-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl]amino]benzenecarbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
2RS "Create component" 2014-01-14 RCSB 
2RS "Initial release"  2014-05-21 RCSB 
# 
