data_06V # _chem_comp.id 06V _chem_comp.name "6-ethyl-5-{(3R)-3-[3-methoxy-5-(morpholin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H27 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-05-03 _chem_comp.pdbx_modified_date 2012-05-04 _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 381.471 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 06V _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 3R0A _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 06V N1 N1 N 0 1 Y N N 16.345 -10.108 -2.150 4.542 -0.405 -2.063 N1 06V 1 06V C2 C2 C 0 1 Y N N 16.521 -10.758 -3.372 5.660 0.093 -1.555 C2 06V 2 06V N3 N3 N 0 1 Y N N 15.968 -10.203 -4.537 5.700 0.641 -0.349 N3 06V 3 06V C4 C4 C 0 1 Y N N 15.234 -9.008 -4.491 4.615 0.713 0.405 C4 06V 4 06V C5 C5 C 0 1 Y N N 15.070 -8.372 -3.259 3.413 0.202 -0.086 C5 06V 5 06V C6 C6 C 0 1 Y N N 15.622 -8.914 -2.085 3.409 -0.373 -1.372 C6 06V 6 06V CAA CAA C 0 1 N N N 8.274 -6.768 -5.482 -5.406 -0.101 -0.718 CAA 06V 7 06V NAH NAH N 0 1 N N N 17.215 -11.894 -3.444 6.820 0.039 -2.306 NAH 06V 8 06V CAI CAI C 0 1 N N N 14.664 -8.451 -5.809 4.677 1.339 1.775 CAI 06V 9 06V NAJ NAJ N 0 1 N N N 15.476 -8.320 -0.901 2.244 -0.893 -1.906 NAJ 06V 10 06V CAK CAK C 0 1 N N N 14.311 -7.169 -3.257 2.215 0.261 0.697 CAK 06V 11 06V CAL CAL C 0 1 N N N 13.657 -6.144 -3.299 1.233 0.309 1.339 CAL 06V 12 06V CAM CAM C 0 1 N N R 12.886 -4.890 -3.333 0.002 0.370 2.144 CAM 06V 13 06V CAN CAN C 0 1 N N N 12.031 -4.754 -2.072 0.209 -0.398 3.451 CAN 06V 14 06V CAO CAO C 0 1 Y N N 12.052 -4.722 -4.629 -1.134 -0.250 1.371 CAO 06V 15 06V CAP CAP C 0 1 Y N N 12.530 -3.799 -5.564 -1.058 -1.572 0.975 CAP 06V 16 06V CAQ CAQ C 0 1 Y N N 11.844 -3.561 -6.755 -2.102 -2.147 0.264 CAQ 06V 17 06V CAR CAR C 0 1 Y N N 10.667 -4.264 -7.012 -3.222 -1.394 -0.050 CAR 06V 18 06V CAS CAS C 0 1 Y N N 10.161 -5.186 -6.095 -3.297 -0.067 0.349 CAS 06V 19 06V CAT CAT C 0 1 Y N N 10.863 -5.422 -4.897 -2.252 0.502 1.066 CAT 06V 20 06V NAU NAU N 0 1 N N N 8.949 -5.862 -6.435 -4.425 0.695 0.035 NAU 06V 21 06V CAV CAV C 0 1 N N N 8.349 -5.641 -7.795 -4.052 1.905 -0.713 CAV 06V 22 06V CAW CAW C 0 1 N N N 7.597 -6.872 -8.345 -5.307 2.738 -0.984 CAW 06V 23 06V OAX OAX O 0 1 N N N 6.830 -7.647 -7.360 -6.261 1.939 -1.689 OAX 06V 24 06V CAY CAY C 0 1 N N N 6.869 -7.130 -5.984 -6.648 0.752 -0.989 CAY 06V 25 06V CAZ CAZ C 0 1 N N N 13.987 -9.553 -6.607 4.386 2.837 1.665 CAZ 06V 26 06V OBA OBA O 0 1 N N N 12.316 -2.679 -7.689 -2.025 -3.447 -0.125 OBA 06V 27 06V CBB CBB C 0 1 N N N 12.489 -1.343 -7.198 -0.840 -4.162 0.232 CBB 06V 28 06V HAA HAA H 0 1 N N N 8.867 -7.688 -5.378 -4.968 -0.417 -1.664 HAA 06V 29 06V HAAA HAAA H 0 0 N N N 8.190 -6.266 -4.507 -5.686 -0.978 -0.135 HAAA 06V 30 06V HNAH HNAH H 0 0 N N N 17.541 -12.144 -2.532 6.807 -0.359 -3.190 HNAH 06V 31 06V HNAA HNAA H 0 0 N N N 16.628 -12.621 -3.799 7.647 0.399 -1.948 HNAA 06V 32 06V HAI HAI H 0 1 N N N 13.926 -7.668 -5.580 3.935 0.871 2.421 HAI 06V 33 06V HAIA HAIA H 0 0 N N N 15.485 -8.027 -6.406 5.671 1.192 2.197 HAIA 06V 34 06V HNAJ HNAJ H 0 0 N N N 15.939 -8.860 -0.198 2.251 -1.287 -2.793 HNAJ 06V 35 06V HNAB HNAB H 0 0 N N N 15.877 -7.404 -0.936 1.421 -0.865 -1.395 HNAB 06V 36 06V HAM HAM H 0 1 N N N 13.611 -4.063 -3.348 -0.236 1.410 2.366 HAM 06V 37 06V HAN HAN H 0 1 N N N 11.462 -3.813 -2.114 0.447 -1.438 3.228 HAN 06V 38 06V HANA HANA H 0 0 N N N 11.333 -5.602 -2.009 1.030 0.051 4.009 HANA 06V 39 06V HANB HANB H 0 0 N N N 12.683 -4.749 -1.186 -0.703 -0.353 4.047 HANB 06V 40 06V HAP HAP H 0 1 N N N 13.445 -3.262 -5.361 -0.184 -2.158 1.219 HAP 06V 41 06V HAR HAR H 0 1 N N N 10.138 -4.092 -7.937 -4.036 -1.840 -0.603 HAR 06V 42 06V HAT HAT H 0 1 N N N 10.488 -6.141 -4.184 -2.309 1.534 1.377 HAT 06V 43 06V HAV HAV H 0 1 N N N 7.635 -4.808 -7.723 -3.345 2.492 -0.126 HAV 06V 44 06V HAVA HAVA H 0 0 N N N 9.163 -5.397 -8.493 -3.592 1.620 -1.659 HAVA 06V 45 06V HAW HAW H 0 1 N N N 6.888 -6.512 -9.105 -5.737 3.068 -0.038 HAW 06V 46 06V HAWA HAWA H 0 0 N N N 8.347 -7.547 -8.783 -5.044 3.607 -1.587 HAWA 06V 47 06V HAY HAY H 0 1 N N N 6.463 -7.907 -5.320 -7.354 0.185 -1.596 HAY 06V 48 06V HAYA HAYA H 0 0 N N N 6.253 -6.219 -5.948 -7.117 1.023 -0.043 HAYA 06V 49 06V HAZ HAZ H 0 1 N N N 13.587 -9.136 -7.543 5.128 3.305 1.018 HAZ 06V 50 06V HAZA HAZA H 0 0 N N N 14.720 -10.340 -6.840 3.392 2.984 1.243 HAZA 06V 51 06V HAZB HAZB H 0 0 N N N 13.164 -9.981 -6.016 4.431 3.289 2.655 HAZB 06V 52 06V HBB HBB H 0 1 N N N 12.869 -0.701 -8.006 -0.908 -5.185 -0.139 HBB 06V 53 06V HBBA HBBA H 0 0 N N N 11.522 -0.954 -6.845 0.027 -3.672 -0.211 HBBA 06V 54 06V HBBB HBBB H 0 0 N N N 13.208 -1.349 -6.366 -0.737 -4.174 1.317 HBBB 06V 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 06V C2 N1 DOUB Y N 1 06V N1 C6 SING Y N 2 06V N3 C2 SING Y N 3 06V NAH C2 SING N N 4 06V N3 C4 DOUB Y N 5 06V CAI C4 SING N N 6 06V C4 C5 SING Y N 7 06V C5 CAK SING N N 8 06V C5 C6 DOUB Y N 9 06V C6 NAJ SING N N 10 06V NAU CAA SING N N 11 06V CAY CAA SING N N 12 06V CAA HAA SING N N 13 06V CAA HAAA SING N N 14 06V NAH HNAH SING N N 15 06V NAH HNAA SING N N 16 06V CAZ CAI SING N N 17 06V CAI HAI SING N N 18 06V CAI HAIA SING N N 19 06V NAJ HNAJ SING N N 20 06V NAJ HNAB SING N N 21 06V CAL CAK TRIP N N 22 06V CAM CAL SING N N 23 06V CAO CAM SING N N 24 06V CAM CAN SING N N 25 06V CAM HAM SING N N 26 06V CAN HAN SING N N 27 06V CAN HANA SING N N 28 06V CAN HANB SING N N 29 06V CAP CAO DOUB Y N 30 06V CAT CAO SING Y N 31 06V CAQ CAP SING Y N 32 06V CAP HAP SING N N 33 06V OBA CAQ SING N N 34 06V CAR CAQ DOUB Y N 35 06V CAR CAS SING Y N 36 06V CAR HAR SING N N 37 06V NAU CAS SING N N 38 06V CAS CAT DOUB Y N 39 06V CAT HAT SING N N 40 06V CAV NAU SING N N 41 06V CAW CAV SING N N 42 06V CAV HAV SING N N 43 06V CAV HAVA SING N N 44 06V CAW OAX SING N N 45 06V CAW HAW SING N N 46 06V CAW HAWA SING N N 47 06V OAX CAY SING N N 48 06V CAY HAY SING N N 49 06V CAY HAYA SING N N 50 06V CAZ HAZ SING N N 51 06V CAZ HAZA SING N N 52 06V CAZ HAZB SING N N 53 06V OBA CBB SING N N 54 06V CBB HBB SING N N 55 06V CBB HBBA SING N N 56 06V CBB HBBB 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 06V SMILES ACDLabs 12.01 "n3c(c(C#CC(c1cc(cc(OC)c1)N2CCOCC2)C)c(nc3N)N)CC" 06V SMILES_CANONICAL CACTVS 3.370 "CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc(OC)cc(c2)N3CCOCC3" 06V SMILES CACTVS 3.370 "CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(OC)cc(c2)N3CCOCC3" 06V SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(cc(c2)OC)N3CCOCC3" 06V SMILES "OpenEye OEToolkits" 1.7.2 "CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(cc(c2)OC)N3CCOCC3" 06V InChI InChI 1.03 "InChI=1S/C21H27N5O2/c1-4-19-18(20(22)25-21(23)24-19)6-5-14(2)15-11-16(13-17(12-15)27-3)26-7-9-28-10-8-26/h11-14H,4,7-10H2,1-3H3,(H4,22,23,24,25)/t14-/m0/s1" 06V InChIKey InChI 1.03 DNZHKQMESCYJCG-AWEZNQCLSA-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 06V "SYSTEMATIC NAME" ACDLabs 12.01 "6-ethyl-5-{(3R)-3-[3-methoxy-5-(morpholin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine" 06V "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "6-ethyl-5-[(3R)-3-(3-methoxy-5-morpholin-4-yl-phenyl)but-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 06V "Create component" 2011-05-03 RCSB 06V "Modify aromatic_flag" 2011-06-04 RCSB 06V "Modify descriptor" 2011-06-04 RCSB #