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 2020-05-27 _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 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" RMC InChI InChI 1.03 "InChI=1S/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" RMC InChIKey InChI 1.03 YPYWONAECUVKHY-MRXNPFEDSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RMC "Create component" 2005-01-06 RCSB RMC "Modify descriptor" 2011-06-04 RCSB RMC "Modify synonyms" 2020-05-27 PDBE # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 RMC "N6-METHYL-(R)-ROSCOVITINE" ? ? 2 RMC "R-2-[6-(BENZYL-METHYL-AMINO)-9-ISOPROPYL-9H-PURIN-2-YLAMINO]-BUTAN-1-OL" ? ? #