data_QLR # _chem_comp.id QLR _chem_comp.name "6-methyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)pent-1-yn-1-yl]pyrimidine-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H24 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-02-15 _chem_comp.pdbx_modified_date 2011-07-15 _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 356.419 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QLR _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 3QLR _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 QLR N1 N1 N 0 1 Y N N -2.078 2.985 27.994 4.223 -1.936 -0.531 N1 QLR 1 QLR C2 C2 C 0 1 Y N N -1.390 2.158 27.179 5.364 -1.260 -0.522 C2 QLR 2 QLR N3 N3 N 0 1 Y N N -0.067 1.981 27.338 5.399 0.056 -0.375 N3 QLR 3 QLR C4 C4 C 0 1 Y N N 0.605 2.624 28.325 4.278 0.753 -0.232 C4 QLR 4 QLR C5 C5 C 0 1 Y N N -0.100 3.490 29.178 3.046 0.069 -0.238 C5 QLR 5 QLR C6 C6 C 0 1 Y N N -1.479 3.657 28.983 3.062 -1.317 -0.394 C6 QLR 6 QLR CAA CAA C 0 1 N N N 3.740 4.900 33.959 0.609 3.899 1.531 CAA QLR 7 QLR CAB CAB C 0 1 N N N 0.963 9.372 36.228 -4.459 1.535 -2.758 CAB QLR 8 QLR CAC CAC C 0 1 N N N -1.479 3.715 35.338 -1.770 -1.880 2.928 CAC QLR 9 QLR CAD CAD C 0 1 N N N -2.584 8.408 35.294 -4.584 -2.747 -0.765 CAD QLR 10 QLR CAE CAE C 0 1 N N N -2.330 4.567 29.857 1.774 -2.099 -0.408 CAE QLR 11 QLR NAF NAF N 0 1 N N N -2.035 1.515 26.215 6.553 -1.951 -0.669 NAF QLR 12 QLR NAG NAG N 0 1 N N N 1.921 2.434 28.464 4.320 2.127 -0.079 NAG QLR 13 QLR CAH CAH C 0 1 N N N 0.604 4.181 30.215 1.811 0.778 -0.087 CAH QLR 14 QLR CAI CAI C 0 1 N N N 1.250 4.741 31.076 0.798 1.359 0.037 CAI QLR 15 QLR CAJ CAJ C 0 1 Y N N 1.331 7.341 33.549 -2.590 1.232 -0.827 CAJ QLR 16 QLR CAK CAK C 0 1 Y N N 0.092 5.284 33.659 -1.697 0.097 1.085 CAK QLR 17 QLR CAL CAL C 0 1 N N N 2.950 4.329 32.779 -0.477 2.822 1.535 CAL QLR 18 QLR OAO OAO O 0 1 N N N 0.711 9.218 34.844 -4.605 0.459 -1.829 OAO QLR 19 QLR OAP OAP O 0 1 N N N -1.828 5.080 35.083 -2.813 -1.817 1.953 OAP QLR 20 QLR OAQ OAQ O 0 1 N N N -1.476 7.685 35.940 -4.763 -1.569 0.025 OAQ QLR 21 QLR CAU CAU C 0 1 Y N N 1.137 6.031 33.136 -1.619 1.111 0.149 CAU QLR 22 QLR CAW CAW C 0 1 Y N N 0.475 7.910 34.494 -3.647 0.336 -0.871 CAW QLR 23 QLR CAX CAX C 0 1 Y N N -0.783 5.834 34.593 -2.745 -0.810 1.041 CAX QLR 24 QLR CAY CAY C 0 1 Y N N -0.600 7.156 35.013 -3.727 -0.688 0.065 CAY QLR 25 QLR CAZ CAZ C 0 1 N N R 2.073 5.394 32.111 -0.472 2.087 0.192 CAZ QLR 26 QLR HAA HAA H 0 1 N N N 4.354 4.106 34.408 0.605 4.422 2.487 HAA QLR 27 QLR HAAA HAAA H 0 0 N N N 4.393 5.712 33.605 1.582 3.432 1.376 HAAA QLR 28 QLR HAAB HAAB H 0 0 N N N 3.041 5.293 34.712 0.415 4.609 0.727 HAAB QLR 29 QLR HAB HAB H 0 1 N N N 1.145 10.433 36.452 -5.288 1.519 -3.466 HAB QLR 30 QLR HABA HABA H 0 0 N N N 0.092 9.020 36.800 -4.460 2.483 -2.220 HABA QLR 31 QLR HABB HABB H 0 0 N N N 1.848 8.782 36.507 -3.518 1.424 -3.297 HABB QLR 32 QLR HAC HAC H 0 1 N N N -2.357 3.178 35.725 -1.944 -2.727 3.591 HAC QLR 33 QLR HACA HACA H 0 0 N N N -1.142 3.242 34.404 -0.810 -2.003 2.426 HACA QLR 34 QLR HACB HACB H 0 0 N N N -0.669 3.677 36.081 -1.760 -0.959 3.510 HACB QLR 35 QLR HAD HAD H 0 1 N N N -3.257 8.813 36.064 -3.733 -3.312 -0.386 HAD QLR 36 QLR HADA HADA H 0 0 N N N -2.180 9.234 34.690 -5.482 -3.361 -0.709 HADA QLR 37 QLR HADB HADB H 0 0 N N N -3.143 7.718 34.645 -4.400 -2.464 -1.801 HADB QLR 38 QLR HAE HAE H 0 1 N N N -3.376 4.529 29.518 1.522 -2.403 0.608 HAE QLR 39 QLR HAEA HAEA H 0 0 N N N -2.271 4.230 30.903 0.975 -1.476 -0.809 HAEA QLR 40 QLR HAEB HAEB H 0 0 N N N -1.958 5.599 29.783 1.893 -2.984 -1.033 HAEB QLR 41 QLR HNAF HNAF H 0 0 N N N -3.004 1.759 26.241 6.544 -2.915 -0.776 HNAF QLR 42 QLR HNAA HNAA H 0 0 N N N -1.651 1.772 25.328 7.396 -1.471 -0.664 HNAA QLR 43 QLR HNAG HNAG H 0 0 N N N 2.242 1.795 27.765 5.172 2.589 -0.076 HNAG QLR 44 QLR HNAB HNAB H 0 0 N N N 2.397 3.308 28.361 3.496 2.628 0.025 HNAB QLR 45 QLR HAJ HAJ H 0 1 N N N 2.145 7.921 33.139 -2.528 2.029 -1.554 HAJ QLR 46 QLR HAK HAK H 0 1 N N N -0.045 4.262 33.338 -0.934 0.004 1.844 HAK QLR 47 QLR HAL HAL H 0 1 N N N 3.660 3.940 32.035 -0.282 2.112 2.338 HAL QLR 48 QLR HALA HALA H 0 0 N N N 2.303 3.519 33.147 -1.450 3.288 1.689 HALA QLR 49 QLR HAZ HAZ H 0 1 N N N 2.718 6.170 31.674 -0.577 2.809 -0.617 HAZ QLR 50 # 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 QLR C2 N1 DOUB Y N 1 QLR N1 C6 SING Y N 2 QLR NAF C2 SING N N 3 QLR C2 N3 SING Y N 4 QLR N3 C4 DOUB Y N 5 QLR C4 NAG SING N N 6 QLR C4 C5 SING Y N 7 QLR C6 C5 DOUB Y N 8 QLR C5 CAH SING N N 9 QLR C6 CAE SING N N 10 QLR CAL CAA SING N N 11 QLR CAA HAA SING N N 12 QLR CAA HAAA SING N N 13 QLR CAA HAAB SING N N 14 QLR OAO CAB SING N N 15 QLR CAB HAB SING N N 16 QLR CAB HABA SING N N 17 QLR CAB HABB SING N N 18 QLR OAP CAC SING N N 19 QLR CAC HAC SING N N 20 QLR CAC HACA SING N N 21 QLR CAC HACB SING N N 22 QLR CAD OAQ SING N N 23 QLR CAD HAD SING N N 24 QLR CAD HADA SING N N 25 QLR CAD HADB SING N N 26 QLR CAE HAE SING N N 27 QLR CAE HAEA SING N N 28 QLR CAE HAEB SING N N 29 QLR NAF HNAF SING N N 30 QLR NAF HNAA SING N N 31 QLR NAG HNAG SING N N 32 QLR NAG HNAB SING N N 33 QLR CAH CAI TRIP N N 34 QLR CAI CAZ SING N N 35 QLR CAU CAJ DOUB Y N 36 QLR CAJ CAW SING Y N 37 QLR CAJ HAJ SING N N 38 QLR CAU CAK SING Y N 39 QLR CAK CAX DOUB Y N 40 QLR CAK HAK SING N N 41 QLR CAZ CAL SING N N 42 QLR CAL HAL SING N N 43 QLR CAL HALA SING N N 44 QLR CAW OAO SING N N 45 QLR CAX OAP SING N N 46 QLR CAY OAQ SING N N 47 QLR CAZ CAU SING N N 48 QLR CAW CAY DOUB Y N 49 QLR CAX CAY SING Y N 50 QLR CAZ HAZ SING N N 51 # 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 QLR SMILES ACDLabs 12.01 "C(#CC(c1cc(OC)c(OC)c(OC)c1)CC)c2c(nc(nc2C)N)N" QLR SMILES_CANONICAL CACTVS 3.370 "CC[C@@H](C#Cc1c(C)nc(N)nc1N)c2cc(OC)c(OC)c(OC)c2" QLR SMILES CACTVS 3.370 "CC[CH](C#Cc1c(C)nc(N)nc1N)c2cc(OC)c(OC)c(OC)c2" QLR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC[C@@H](C#Cc1c(nc(nc1N)N)C)c2cc(c(c(c2)OC)OC)OC" QLR SMILES "OpenEye OEToolkits" 1.7.0 "CCC(C#Cc1c(nc(nc1N)N)C)c2cc(c(c(c2)OC)OC)OC" QLR InChI InChI 1.03 "InChI=1S/C19H24N4O3/c1-6-12(7-8-14-11(2)22-19(21)23-18(14)20)13-9-15(24-3)17(26-5)16(10-13)25-4/h9-10,12H,6H2,1-5H3,(H4,20,21,22,23)/t12-/m0/s1" QLR InChIKey InChI 1.03 LMNOGGWYIMBHHK-LBPRGKRZSA-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 QLR "SYSTEMATIC NAME" ACDLabs 12.01 "6-methyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)pent-1-yn-1-yl]pyrimidine-2,4-diamine" QLR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "6-methyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)pent-1-ynyl]pyrimidine-2,4-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QLR "Create component" 2011-02-15 RCSB QLR "Modify aromatic_flag" 2011-06-04 RCSB QLR "Modify descriptor" 2011-06-04 RCSB #