data_RMC
# 
_chem_comp.id                                    RMC 
_chem_comp.name                                  (2R)-2-({6-[BENZYL(METHYL)AMINO]-9-ISOPROPYL-9H-PURIN-2-YL}AMINO)BUTAN-1-OL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H28 N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "N6-METHYL-(R)-ROSCOVITINE, R-2-[6-(BENZYL-METHYL-AMINO)-9-ISOPROPYL-9H-PURIN-2-YLAMINO]-BUTAN-1-OL" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-01-06 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        368.476 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RMC 
_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        1YGJ 
_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 
RMC OAP  OAP  O 0 1 N N N -13.192 62.137 38.319 -0.729 4.389  -2.033 OAP  RMC 1  
RMC CAQ  CAQ  C 0 1 N N N -13.357 60.915 38.022 0.266  3.622  -1.350 CAQ  RMC 2  
RMC CAR  CAR  C 0 1 N N R -13.737 60.382 36.982 -0.168 3.401  0.101  CAR  RMC 3  
RMC CAK  CAK  C 0 1 N N N -12.703 60.233 35.929 -0.455 4.752  0.759  CAK  RMC 4  
RMC CAI  CAI  C 0 1 N N N -12.668 59.710 34.940 -0.767 4.541  2.242  CAI  RMC 5  
RMC NAS  NAS  N 0 1 N N N -14.545 59.189 37.379 -1.379 2.577  0.128  NAS  RMC 6  
RMC CAT  CAT  C 0 1 Y N N -15.749 58.812 36.845 -1.278 1.196  0.087  CAT  RMC 7  
RMC NAU  NAU  N 0 1 Y N N -16.324 59.562 35.854 -2.386 0.474  0.119  NAU  RMC 8  
RMC CAV  CAV  C 0 1 Y N N -17.515 59.180 35.303 -2.329 -0.854 0.075  CAV  RMC 9  
RMC NAW  NAW  N 0 1 Y N N -18.170 59.794 34.334 -3.259 -1.862 0.086  NAW  RMC 10 
RMC CAZ  CAZ  C 0 1 N N N -17.544 61.058 33.848 -4.714 -1.700 0.150  CAZ  RMC 11 
RMC CAY  CAY  C 0 1 N N N -17.082 60.843 32.411 -5.352 -2.326 -1.092 CAY  RMC 12 
RMC CBA  CBA  C 0 1 N N N -18.509 62.189 34.081 -5.249 -2.394 1.404  CBA  RMC 13 
RMC CAX  CAX  C 0 1 Y N N -19.293 59.044 34.075 -2.581 -3.045 0.026  CAX  RMC 14 
RMC CAN  CAN  C 0 1 Y N N -18.170 58.025 35.654 -1.075 -1.483 0.007  CAN  RMC 15 
RMC NAO  NAO  N 0 1 Y N N -19.342 57.914 34.895 -1.300 -2.820 -0.020 NAO  RMC 16 
RMC NAL  NAL  N 0 1 Y N N -16.383 57.678 37.239 -0.074 0.643  0.023  NAL  RMC 17 
RMC CAM  CAM  C 0 1 Y N N -17.575 57.245 36.712 0.075  -0.676 -0.018 CAM  RMC 18 
RMC NAJ  NAJ  N 0 1 N N N -18.104 56.064 37.238 1.335  -1.243 -0.084 NAJ  RMC 19 
RMC CAD  CAD  C 0 1 N N N -18.495 55.087 36.588 2.298  -0.134 -0.094 CAD  RMC 20 
RMC CAE  CAE  C 0 1 Y N N -17.123 53.633 35.605 4.441  -1.031 -1.024 CAE  RMC 21 
RMC CAG  CAG  C 0 1 Y N N -16.111 52.638 35.750 5.720  -1.529 -0.863 CAG  RMC 22 
RMC CAH  CAH  C 0 1 Y N N -15.832 52.097 37.036 6.251  -1.674 0.405  CAH  RMC 23 
RMC CAF  CAF  C 0 1 Y N N -16.551 52.551 38.177 5.503  -1.319 1.512  CAF  RMC 24 
RMC CAC  CAC  C 0 1 Y N N -17.558 53.537 38.045 4.225  -0.816 1.351  CAC  RMC 25 
RMC CAB  CAB  C 0 1 Y N N -17.815 54.054 36.765 3.692  -0.677 0.083  CAB  RMC 26 
RMC CBB  CBB  C 0 1 N N N -19.113 56.403 38.201 1.435  -1.899 -1.395 CBB  RMC 27 
RMC HAP  HAP  H 0 1 N N N -12.898 62.549 39.123 -0.417 4.505  -2.941 HAP  RMC 28 
RMC HAQ1 1HAQ H 0 0 N N N -14.042 60.522 38.809 1.214  4.159  -1.368 HAQ1 RMC 29 
RMC HAQ2 2HAQ H 0 0 N N N -12.376 60.434 38.245 0.385  2.658  -1.845 HAQ2 RMC 30 
RMC HAR  HAR  H 0 1 N N N -14.410 61.054 36.401 0.629  2.894  0.645  HAR  RMC 31 
RMC HAK1 1HAK H 0 0 N N N -11.824 59.821 36.478 -1.310 5.220  0.270  HAK1 RMC 32 
RMC HAK2 2HAK H 0 0 N N N -12.422 61.284 35.683 0.418  5.397  0.660  HAK2 RMC 33 
RMC HAI1 1HAI H 0 0 N N N -13.547 60.122 34.392 -0.972 5.503  2.711  HAI1 RMC 34 
RMC HAI2 2HAI H 0 0 N N N -11.891 59.598 34.149 -1.640 3.895  2.341  HAI2 RMC 35 
RMC HAI3 3HAI H 0 0 N N N -12.949 58.659 35.186 0.088  4.073  2.730  HAI3 RMC 36 
RMC HAS  HAS  H 0 1 N N N -14.689 59.263 38.386 -2.251 2.999  0.175  HAS  RMC 37 
RMC HAZ  HAZ  H 0 1 N N N -16.624 61.345 34.409 -4.959 -0.639 0.189  HAZ  RMC 38 
RMC HAY1 1HAY H 0 0 N N N -17.903 60.487 31.745 -5.106 -3.387 -1.131 HAY1 RMC 39 
RMC HAY2 2HAY H 0 0 N N N -16.614 61.788 32.048 -6.434 -2.205 -1.044 HAY2 RMC 40 
RMC HAY3 3HAY H 0 0 N N N -16.407 59.962 32.305 -4.970 -1.831 -1.985 HAY3 RMC 41 
RMC HBA1 1HBA H 0 0 N N N -18.841 62.257 35.143 -4.795 -1.948 2.288  HBA1 RMC 42 
RMC HBA2 2HBA H 0 0 N N N -18.041 63.134 33.718 -6.332 -2.273 1.452  HBA2 RMC 43 
RMC HBA3 3HBA H 0 0 N N N -19.507 62.001 33.621 -5.004 -3.455 1.365  HBA3 RMC 44 
RMC HAX  HAX  H 0 1 N N N -20.048 59.311 33.317 -3.039 -4.023 0.018  HAX  RMC 45 
RMC HAD1 1HAD H 0 0 N N N -18.553 55.337 35.503 2.232  0.397  -1.044 HAD1 RMC 46 
RMC HAD2 2HAD H 0 0 N N N -19.572 54.886 36.793 2.070  0.552  0.722  HAD2 RMC 47 
RMC HAE  HAE  H 0 1 N N N -17.365 54.066 34.620 4.027  -0.918 -2.015 HAE  RMC 48 
RMC HAG  HAG  H 0 1 N N N -15.546 52.288 34.870 6.305  -1.807 -1.728 HAG  RMC 49 
RMC HAH  HAH  H 0 1 N N N -15.055 51.322 37.149 7.250  -2.064 0.532  HAH  RMC 50 
RMC HAF  HAF  H 0 1 N N N -16.326 52.135 39.173 5.917  -1.432 2.503  HAF  RMC 51 
RMC HAC  HAC  H 0 1 N N N -18.129 53.894 38.919 3.640  -0.539 2.215  HAC  RMC 52 
RMC HBB1 1HBB H 0 0 N N N -19.899 57.072 37.779 2.415  -2.364 -1.495 HBB1 RMC 53 
RMC HBB2 2HBB H 0 0 N N N -19.535 55.460 38.621 0.661  -2.663 -1.479 HBB2 RMC 54 
RMC HBB3 3HBB H 0 0 N N N -18.734 57.091 38.992 1.301  -1.158 -2.183 HBB3 RMC 55 
# 
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 
RMC OAP CAQ  SING N N 1  
RMC OAP HAP  SING N N 2  
RMC CAQ CAR  SING N N 3  
RMC CAQ HAQ1 SING N N 4  
RMC CAQ HAQ2 SING N N 5  
RMC CAR CAK  SING N N 6  
RMC CAR NAS  SING N N 7  
RMC CAR HAR  SING N N 8  
RMC CAK CAI  SING N N 9  
RMC CAK HAK1 SING N N 10 
RMC CAK HAK2 SING N N 11 
RMC CAI HAI1 SING N N 12 
RMC CAI HAI2 SING N N 13 
RMC CAI HAI3 SING N N 14 
RMC NAS CAT  SING N N 15 
RMC NAS HAS  SING N N 16 
RMC CAT NAU  DOUB Y N 17 
RMC CAT NAL  SING Y N 18 
RMC NAU CAV  SING Y N 19 
RMC CAV NAW  SING Y N 20 
RMC CAV CAN  DOUB Y N 21 
RMC NAW CAZ  SING N N 22 
RMC NAW CAX  SING Y N 23 
RMC CAZ CAY  SING N N 24 
RMC CAZ CBA  SING N N 25 
RMC CAZ HAZ  SING N N 26 
RMC CAY HAY1 SING N N 27 
RMC CAY HAY2 SING N N 28 
RMC CAY HAY3 SING N N 29 
RMC CBA HBA1 SING N N 30 
RMC CBA HBA2 SING N N 31 
RMC CBA HBA3 SING N N 32 
RMC CAX NAO  DOUB Y N 33 
RMC CAX HAX  SING N N 34 
RMC CAN NAO  SING Y N 35 
RMC CAN CAM  SING Y N 36 
RMC NAL CAM  DOUB Y N 37 
RMC CAM NAJ  SING N N 38 
RMC NAJ CAD  SING N N 39 
RMC NAJ CBB  SING N N 40 
RMC CAD CAB  SING N N 41 
RMC CAD HAD1 SING N N 42 
RMC CAD HAD2 SING N N 43 
RMC CAE CAG  DOUB Y N 44 
RMC CAE CAB  SING Y N 45 
RMC CAE HAE  SING N N 46 
RMC CAG CAH  SING Y N 47 
RMC CAG HAG  SING N N 48 
RMC CAH CAF  DOUB Y N 49 
RMC CAH HAH  SING N N 50 
RMC CAF CAC  SING Y N 51 
RMC CAF HAF  SING N N 52 
RMC CAC CAB  DOUB Y N 53 
RMC CAC HAC  SING N N 54 
RMC CBB HBB1 SING N N 55 
RMC CBB HBB2 SING N N 56 
RMC CBB HBB3 SING N N 57 
# 
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 
RMC SMILES           ACDLabs              10.04 n2c1c(ncn1C(C)C)c(nc2NC(CC)CO)N(Cc3ccccc3)C                                                                                                                           
RMC InChI            InChI                1.02b InChI=1/C20H28N6O/c1-5-16(12-27)22-20-23-18(25(4)11-15-9-7-6-8-10-15)17-19(24-20)26(13-21-17)14(2)3/h6-10,13-14,16,27H,5,11-12H2,1-4H3,(H,22,23,24)/t16-/m1/s1/f/h22H 
RMC InChIKey         InChI                1.02b YPYWONAECUVKHY-RJKQBDLPDU                                                                                                                                             
RMC SMILES_CANONICAL CACTVS               3.341 CC[C@H](CO)Nc1nc(N(C)Cc2ccccc2)c3ncn(C(C)C)c3n1                                                                                                                       
RMC SMILES           CACTVS               3.341 CC[CH](CO)Nc1nc(N(C)Cc2ccccc2)c3ncn(C(C)C)c3n1                                                                                                                        
RMC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@H](CO)Nc1nc2c(c(n1)[N@@](C)Cc3ccccc3)ncn2C(C)C                                                                                                                   
RMC SMILES           "OpenEye OEToolkits" 1.5.0 CCC(CO)Nc1nc2c(c(n1)N(C)Cc3ccccc3)ncn2C(C)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 
RMC "SYSTEMATIC NAME" ACDLabs              10.04 (2R)-2-({6-[benzyl(methyl)amino]-9-(1-methylethyl)-9H-purin-2-yl}amino)butan-1-ol 
RMC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R)-2-[[6-(methyl-(phenylmethyl)amino)-9-propan-2-yl-purin-2-yl]amino]butan-1-ol 
# 
