data_3HU # _chem_comp.id 3HU _chem_comp.name "(S)-1-(2'-AMINO-2'-CARBOXYETHYL)-3-[(2-CARBOXYTHIEN-3-YL)METHYL]THIENO[3,4-D]PYRIMIDIN-2,4-DIONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H13 N3 O6 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-05-20 _chem_comp.pdbx_modified_date 2011-06-17 _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 395.410 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3HU _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 3S2V _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 3HU C C C 0 1 N N N 42.428 59.269 8.030 -4.219 2.873 -0.101 C 3HU 1 3HU N N N 0 1 N N N 42.055 57.146 6.825 -3.983 0.787 1.122 N 3HU 2 3HU O O O 0 1 N N N 41.302 59.023 8.501 -3.793 4.109 -0.405 O 3HU 3 3HU CA CA C 0 1 N N S 42.996 58.273 7.007 -3.246 1.850 0.426 CA 3HU 4 3HU CB CB C 0 1 N N N 43.232 58.936 5.646 -2.459 1.246 -0.740 CB 3HU 5 3HU OAB OAB O 0 1 N N N 49.208 54.527 5.630 4.158 0.890 2.174 OAB 3HU 6 3HU OAD OAD O 0 1 N N N 45.675 55.363 2.243 0.950 -2.589 1.159 OAD 3HU 7 3HU OAE OAE O 0 1 N N N 45.744 57.981 5.960 0.025 1.602 0.105 OAE 3HU 8 3HU OAF OAF O 0 1 N N N 51.180 55.468 5.836 5.960 1.440 0.995 OAF 3HU 9 3HU CAH CAH C 0 1 Y N N 49.393 58.948 3.521 3.320 -0.388 -2.336 CAH 3HU 10 3HU CAI CAI C 0 1 Y N N 48.240 58.260 3.537 2.374 -0.476 -1.394 CAI 3HU 11 3HU CAJ CAJ C 0 1 Y N N 43.090 56.122 1.672 -1.781 -3.430 0.307 CAJ 3HU 12 3HU CAK CAK C 0 1 Y N N 41.911 57.759 3.192 -3.291 -1.637 -0.550 CAK 3HU 13 3HU CAL CAL C 0 1 N N N 47.145 56.113 4.310 1.835 -0.060 1.050 CAL 3HU 14 3HU SAN SAN S 0 1 Y N N 41.605 56.876 1.791 -3.375 -3.367 -0.285 SAN 3HU 15 3HU SAO SAO S 0 1 Y N N 50.538 58.004 4.346 4.764 0.256 -1.694 SAO 3HU 16 3HU CAP CAP C 0 1 N N N 49.999 55.477 5.443 4.718 0.924 1.094 CAP 3HU 17 3HU CAR CAR C 0 1 Y N N 48.294 57.070 4.169 2.752 -0.043 -0.146 CAR 3HU 18 3HU CAS CAS C 0 1 Y N N 49.547 56.755 4.701 4.043 0.404 -0.097 CAS 3HU 19 3HU CAT CAT C 0 1 N N N 45.112 56.155 2.993 0.156 -1.774 0.730 CAT 3HU 20 3HU CAU CAU C 0 1 N N N 45.160 57.542 4.969 -0.354 0.449 0.164 CAU 3HU 21 3HU CAV CAV C 0 1 Y N N 43.815 56.547 2.710 -1.201 -2.194 0.307 CAV 3HU 22 3HU CAW CAW C 0 1 Y N N 43.161 57.471 3.574 -2.094 -1.155 -0.196 CAW 3HU 23 3HU NAY NAY N 0 1 N N N 45.791 56.647 4.092 0.494 -0.476 0.632 NAY 3HU 24 3HU NAZ NAZ N 0 1 N N N 43.855 57.970 4.695 -1.600 0.169 -0.243 NAZ 3HU 25 3HU OXT OXT O 0 1 N N N 43.182 60.202 8.404 -5.382 2.582 -0.247 OXT 3HU 26 3HU HN HN H 0 1 N N N 42.430 56.502 6.158 -4.629 0.327 0.499 HN 3HU 27 3HU HNA HNA H 0 1 N N N 41.920 56.680 7.699 -3.349 0.122 1.540 HNA 3HU 28 3HU HO HO H 0 1 N N N 41.101 59.649 9.186 -4.455 4.732 -0.735 HO 3HU 29 3HU HA HA H 0 1 N N N 43.959 57.912 7.398 -2.556 2.329 1.120 HA 3HU 30 3HU HB HB H 0 1 N N N 42.268 59.273 5.237 -3.154 0.845 -1.478 HB 3HU 31 3HU HBA HBA H 0 1 N N N 43.904 59.797 5.776 -1.844 2.018 -1.201 HBA 3HU 32 3HU HOAF HOAF H 0 0 N N N 51.360 54.648 6.281 6.364 1.770 1.809 HOAF 3HU 33 3HU HAH HAH H 0 1 N N N 49.560 59.915 3.070 3.189 -0.688 -3.365 HAH 3HU 34 3HU HAI HAI H 0 1 N N N 47.336 58.632 3.078 1.385 -0.859 -1.599 HAI 3HU 35 3HU HAJ HAJ H 0 1 N N N 43.403 55.427 0.906 -1.292 -4.332 0.644 HAJ 3HU 36 3HU HAK HAK H 0 1 N N N 41.227 58.431 3.689 -4.098 -1.039 -0.947 HAK 3HU 37 3HU HAL HAL H 0 1 N N N 47.175 55.726 5.339 2.218 -0.761 1.792 HAL 3HU 38 3HU HALA HALA H 0 0 N N N 47.299 55.316 3.567 1.786 0.939 1.485 HALA 3HU 39 # 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 3HU CA C SING N N 1 3HU C OXT DOUB N N 2 3HU C O SING N N 3 3HU N CA SING N N 4 3HU N HN SING N N 5 3HU N HNA SING N N 6 3HU O HO SING N N 7 3HU CB CA SING N N 8 3HU CA HA SING N N 9 3HU NAZ CB SING N N 10 3HU CB HB SING N N 11 3HU CB HBA SING N N 12 3HU CAP OAB DOUB N N 13 3HU OAD CAT DOUB N N 14 3HU CAU OAE DOUB N N 15 3HU CAP OAF SING N N 16 3HU OAF HOAF SING N N 17 3HU CAH CAI DOUB Y N 18 3HU CAH SAO SING Y N 19 3HU CAH HAH SING N N 20 3HU CAI CAR SING Y N 21 3HU CAI HAI SING N N 22 3HU CAJ SAN SING Y N 23 3HU CAJ CAV DOUB Y N 24 3HU CAJ HAJ SING N N 25 3HU SAN CAK SING Y N 26 3HU CAK CAW DOUB Y N 27 3HU CAK HAK SING N N 28 3HU NAY CAL SING N N 29 3HU CAR CAL SING N N 30 3HU CAL HAL SING N N 31 3HU CAL HALA SING N N 32 3HU SAO CAS SING Y N 33 3HU CAS CAP SING N N 34 3HU CAR CAS DOUB Y N 35 3HU CAV CAT SING N N 36 3HU CAT NAY SING N N 37 3HU NAY CAU SING N N 38 3HU NAZ CAU SING N N 39 3HU CAV CAW SING Y N 40 3HU CAW NAZ SING N N 41 # 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 3HU SMILES ACDLabs 12.01 "O=C(O)C(N)CN1C(=O)N(C(=O)c2cscc12)Cc3c(scc3)C(=O)O" 3HU InChI InChI 1.03 "InChI=1S/C15H13N3O6S2/c16-9(13(20)21)4-17-10-6-25-5-8(10)12(19)18(15(17)24)3-7-1-2-26-11(7)14(22)23/h1-2,5-6,9H,3-4,16H2,(H,20,21)(H,22,23)/t9-/m0/s1" 3HU InChIKey InChI 1.03 LSNSPQPOGKSTHQ-VIFPVBQESA-N 3HU SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CN1C(=O)N(Cc2ccsc2C(O)=O)C(=O)c3cscc13)C(O)=O" 3HU SMILES CACTVS 3.370 "N[CH](CN1C(=O)N(Cc2ccsc2C(O)=O)C(=O)c3cscc13)C(O)=O" 3HU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1csc(c1CN2C(=O)c3cscc3N(C2=O)C[C@@H](C(=O)O)N)C(=O)O" 3HU SMILES "OpenEye OEToolkits" 1.7.2 "c1csc(c1CN2C(=O)c3cscc3N(C2=O)CC(C(=O)O)N)C(=O)O" # 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 3HU "SYSTEMATIC NAME" ACDLabs 12.01 "3-({1-[(2S)-2-amino-2-carboxyethyl]-2,4-dioxo-1,2-dihydrothieno[3,4-d]pyrimidin-3(4H)-yl}methyl)thiophene-2-carboxylic acid" 3HU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "3-[[1-[(2S)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]-2,4-bis(oxidanylidene)thieno[3,4-d]pyrimidin-3-yl]methyl]thiophene-2-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3HU "Create component" 2011-05-20 RCSB 3HU "Modify name" 2011-06-13 RCSB #