data_3TZ # _chem_comp.id 3TZ _chem_comp.name "N-[(4-{[(2-amino-4-oxo-3,4-dihydro[1]benzothieno[2,3-d]pyrimidin-5-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H21 N5 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 495.508 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3TZ _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 3NTZ _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 3TZ C C C 0 1 N N N 4.075 12.355 25.223 -6.544 -0.814 -1.748 C 3TZ 1 3TZ N N N 0 1 N N N 1.696 11.836 25.442 -4.654 -0.502 -0.259 N 3TZ 2 3TZ O O O 0 1 N N N 5.202 11.813 25.232 -7.842 -0.770 -2.088 O 3TZ 3 3TZ N1 N1 N 0 1 N N N -3.584 17.685 22.560 3.632 2.914 -0.552 N1 3TZ 4 3TZ C2 C2 C 0 1 N N N -3.140 18.939 22.431 4.865 3.473 -0.699 C2 3TZ 5 3TZ N3 N3 N 0 1 N N N -2.763 19.717 23.437 5.960 2.760 -0.584 N3 3TZ 6 3TZ C4 C4 C 0 1 Y N N -2.763 19.118 24.671 5.918 1.438 -0.314 C4 3TZ 7 3TZ C5 C5 C 0 1 Y N N -3.180 17.781 24.918 4.693 0.814 -0.154 C5 3TZ 8 3TZ C6 C6 C 0 1 N N N -3.679 17.145 23.785 3.512 1.600 -0.282 C6 3TZ 9 3TZ O6 O6 O 0 1 N N N -4.191 15.926 23.690 2.412 1.093 -0.144 O6 3TZ 10 3TZ CA CA C 0 1 N N S 3.015 11.233 25.256 -6.106 -0.356 -0.381 CA 3TZ 11 3TZ CB CB C 0 1 N N N 3.172 10.552 23.884 -6.489 1.113 -0.189 CB 3TZ 12 3TZ CD CD C 0 1 N N N 2.142 8.638 22.800 -6.535 2.989 1.432 CD 3TZ 13 3TZ CG CG C 0 1 N N N 1.911 10.121 23.106 -6.158 1.543 1.242 CG 3TZ 14 3TZ NAA NAA N 0 1 N N N -3.054 19.519 21.176 4.965 4.812 -0.975 NAA 3TZ 15 3TZ OAD OAD O 0 1 N N N 1.039 10.768 27.360 -4.852 -2.632 0.341 OAD 3TZ 16 3TZ CAH CAH C 0 1 Y N N -2.528 17.354 29.070 5.396 -3.295 0.661 CAH 3TZ 17 3TZ CAI CAI C 0 1 Y N N -3.084 16.286 28.423 4.076 -2.873 0.612 CAI 3TZ 18 3TZ CAJ CAJ C 0 1 Y N N -1.524 13.666 24.654 -0.746 -3.194 0.730 CAJ 3TZ 19 3TZ CAK CAK C 0 1 Y N N -2.391 13.219 26.963 -0.459 -0.887 0.083 CAK 3TZ 20 3TZ CAL CAL C 0 1 Y N N -0.434 12.923 24.935 -2.111 -3.059 0.616 CAL 3TZ 21 3TZ CAM CAM C 0 1 Y N N -1.266 12.487 27.237 -1.823 -0.746 -0.032 CAM 3TZ 22 3TZ CAN CAN C 0 1 Y N N -2.193 18.543 28.406 6.416 -2.396 0.451 CAN 3TZ 23 3TZ CAQ CAQ C 0 1 N N N -4.055 15.003 26.619 2.342 -1.109 0.301 CAQ 3TZ 24 3TZ NAT NAT N 0 1 N N N -3.533 14.492 25.434 1.465 -2.249 0.580 NAT 3TZ 25 3TZ SAV SAV S 0 1 Y N N -2.329 19.939 26.038 7.230 0.287 -0.116 SAV 3TZ 26 3TZ CAY CAY C 0 1 N N N 0.894 11.589 26.437 -4.124 -1.686 0.110 CAY 3TZ 27 3TZ CBA CBA C 0 1 Y N N -2.472 13.798 25.686 0.086 -2.110 0.464 CBA 3TZ 28 3TZ CBB CBB C 0 1 Y N N -0.329 12.371 26.214 -2.662 -1.833 0.234 CBB 3TZ 29 3TZ CBD CBD C 0 1 Y N N -3.390 16.286 27.068 3.780 -1.557 0.352 CBD 3TZ 30 3TZ CBE CBE C 0 1 Y N N -2.530 18.493 27.054 6.133 -1.051 0.186 CBE 3TZ 31 3TZ CBG CBG C 0 1 Y N N -3.041 17.435 26.302 4.813 -0.624 0.135 CBG 3TZ 32 3TZ OE1 OE1 O 0 1 N N N 2.209 7.824 23.791 -6.333 3.586 2.617 OE1 3TZ 33 3TZ OE2 OE2 O 0 1 N N N 2.373 8.385 21.584 -7.019 3.613 0.517 OE2 3TZ 34 3TZ OXT OXT O 0 1 N N N 3.758 13.621 25.060 -5.727 -1.225 -2.538 OXT 3TZ 35 3TZ HN HN H 0 1 N N N 1.386 12.489 24.751 -4.073 0.252 -0.443 HN 3TZ 36 3TZ HO HO H 0 1 N N N 5.872 12.472 25.096 -8.074 -1.074 -2.976 HO 3TZ 37 3TZ HN1 HN1 H 0 1 N N N -3.843 17.155 21.753 2.838 3.464 -0.639 HN1 3TZ 38 3TZ HA HA H 0 1 N N N 3.133 10.507 26.074 -6.598 -0.962 0.380 HA 3TZ 39 3TZ HB HB H 0 1 N N N 3.701 11.271 23.241 -5.929 1.729 -0.892 HB 3TZ 40 3TZ HBA HBA H 0 1 N N N 3.756 9.636 24.059 -7.557 1.236 -0.367 HBA 3TZ 41 3TZ HG HG H 0 1 N N N 1.002 10.266 23.709 -6.718 0.926 1.945 HG 3TZ 42 3TZ HGA HGA H 0 1 N N N 1.795 10.705 22.181 -5.090 1.419 1.421 HGA 3TZ 43 3TZ HNAA HNAA H 0 0 N N N -2.726 20.459 21.081 4.163 5.350 -1.063 HNAA 3TZ 44 3TZ HNAB HNAB H 0 0 N N N -3.320 18.998 20.365 5.838 5.221 -1.082 HNAB 3TZ 45 3TZ HAH HAH H 0 1 N N N -2.340 17.280 30.131 5.623 -4.330 0.866 HAH 3TZ 46 3TZ HAI HAI H 0 1 N N N -3.297 15.395 28.995 3.278 -3.581 0.777 HAI 3TZ 47 3TZ HAJ HAJ H 0 1 N N N -1.662 14.134 23.690 -0.320 -4.140 1.029 HAJ 3TZ 48 3TZ HAK HAK H 0 1 N N N -3.177 13.345 27.693 0.189 -0.048 -0.122 HAK 3TZ 49 3TZ HAL HAL H 0 1 N N N 0.334 12.760 24.194 -2.756 -3.901 0.822 HAL 3TZ 50 3TZ HAM HAM H 0 1 N N N -1.113 12.022 28.200 -2.246 0.203 -0.328 HAM 3TZ 51 3TZ HAN HAN H 0 1 N N N -1.730 19.394 28.884 7.442 -2.731 0.492 HAN 3TZ 52 3TZ HAQ HAQ H 0 1 N N N -5.124 15.208 26.462 2.120 -0.714 -0.690 HAQ 3TZ 53 3TZ HAQA HAQA H 0 0 N N N -3.914 14.250 27.408 2.176 -0.332 1.048 HAQA 3TZ 54 3TZ HNAT HNAT H 0 0 N N N -4.216 13.907 24.996 1.846 -3.100 0.845 HNAT 3TZ 55 3TZ HOE1 HOE1 H 0 0 N N N 2.467 6.965 23.479 -6.591 4.515 2.691 HOE1 3TZ 56 # 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 3TZ OXT C DOUB N N 1 3TZ C O SING N N 2 3TZ C CA SING N N 3 3TZ CA N SING N N 4 3TZ N CAY SING N N 5 3TZ N HN SING N N 6 3TZ O HO SING N N 7 3TZ C2 N1 SING N N 8 3TZ N1 C6 SING N N 9 3TZ N1 HN1 SING N N 10 3TZ NAA C2 SING N N 11 3TZ C2 N3 DOUB N N 12 3TZ N3 C4 SING N N 13 3TZ C4 C5 DOUB Y N 14 3TZ C4 SAV SING Y N 15 3TZ C6 C5 SING N N 16 3TZ C5 CBG SING Y N 17 3TZ O6 C6 DOUB N N 18 3TZ CB CA SING N N 19 3TZ CA HA SING N N 20 3TZ CG CB SING N N 21 3TZ CB HB SING N N 22 3TZ CB HBA SING N N 23 3TZ OE2 CD DOUB N N 24 3TZ CD CG SING N N 25 3TZ CD OE1 SING N N 26 3TZ CG HG SING N N 27 3TZ CG HGA SING N N 28 3TZ NAA HNAA SING N N 29 3TZ NAA HNAB SING N N 30 3TZ CAY OAD DOUB N N 31 3TZ CAN CAH DOUB Y N 32 3TZ CAI CAH SING Y N 33 3TZ CAH HAH SING N N 34 3TZ CBD CAI DOUB Y N 35 3TZ CAI HAI SING N N 36 3TZ CAJ CAL DOUB Y N 37 3TZ CAJ CBA SING Y N 38 3TZ CAJ HAJ SING N N 39 3TZ CBA CAK DOUB Y N 40 3TZ CAK CAM SING Y N 41 3TZ CAK HAK SING N N 42 3TZ CAL CBB SING Y N 43 3TZ CAL HAL SING N N 44 3TZ CBB CAM DOUB Y N 45 3TZ CAM HAM SING N N 46 3TZ CBE CAN SING Y N 47 3TZ CAN HAN SING N N 48 3TZ NAT CAQ SING N N 49 3TZ CAQ CBD SING N N 50 3TZ CAQ HAQ SING N N 51 3TZ CAQ HAQA SING N N 52 3TZ NAT CBA SING N N 53 3TZ NAT HNAT SING N N 54 3TZ SAV CBE SING Y N 55 3TZ CBB CAY SING N N 56 3TZ CBG CBD SING Y N 57 3TZ CBG CBE DOUB Y N 58 3TZ OE1 HOE1 SING N N 59 # 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 3TZ SMILES ACDLabs 12.01 "O=C(O)C(NC(=O)c1ccc(cc1)NCc4c2c(sc3N=C(NC(=O)c23)N)ccc4)CCC(=O)O" 3TZ SMILES_CANONICAL CACTVS 3.370 "NC1=Nc2sc3cccc(CNc4ccc(cc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c3c2C(=O)N1" 3TZ SMILES CACTVS 3.370 "NC1=Nc2sc3cccc(CNc4ccc(cc4)C(=O)N[CH](CCC(O)=O)C(O)=O)c3c2C(=O)N1" 3TZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(c2c(c1)sc3c2C(=O)NC(=N3)N)CNc4ccc(cc4)C(=O)N[C@@H](CCC(=O)O)C(=O)O" 3TZ SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(c2c(c1)sc3c2C(=O)NC(=N3)N)CNc4ccc(cc4)C(=O)NC(CCC(=O)O)C(=O)O" 3TZ InChI InChI 1.03 "InChI=1S/C23H21N5O6S/c24-23-27-20(32)18-17-12(2-1-3-15(17)35-21(18)28-23)10-25-13-6-4-11(5-7-13)19(31)26-14(22(33)34)8-9-16(29)30/h1-7,14,25H,8-10H2,(H,26,31)(H,29,30)(H,33,34)(H3,24,27,28,32)/t14-/m0/s1" 3TZ InChIKey InChI 1.03 GLRZVZIDWYADTN-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 3TZ "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4-{[(2-amino-4-oxo-3,4-dihydro[1]benzothieno[2,3-d]pyrimidin-5-yl)methyl]amino}benzoyl)-L-glutamic acid" 3TZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-[[4-[(2-azanyl-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidin-5-yl)methylamino]phenyl]carbonylamino]pentanedioic 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 3TZ "Create component" 2010-07-08 RCSB 3TZ "Modify aromatic_flag" 2011-06-04 RCSB 3TZ "Modify descriptor" 2011-06-04 RCSB #