data_GHC # _chem_comp.id GHC _chem_comp.name "N-({4-[(2-amino-6-ethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-5-yl)sulfanyl]phenyl}carbonyl)-L-glutamic acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C20 H20 N4 O6 S2" _chem_comp.mon_nstd_parent_comp_id GLU _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-03-04 _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 476.526 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GHC _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 3GHC _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 GHC C4 C4 C 0 1 Y N N -2.952 19.300 -1.321 5.257 -0.050 0.690 C4 GHC 1 GHC C5 C5 C 0 1 Y N N -3.521 18.043 -1.124 4.371 -0.052 -0.386 C5 GHC 2 GHC C6 C6 C 0 1 N N N -4.012 17.342 -2.252 4.341 -1.203 -1.226 C6 GHC 3 GHC C13 C13 C 0 1 N N N -2.777 18.645 2.580 3.205 3.405 0.619 C13 GHC 4 GHC N1 N1 N 0 1 N N N -3.678 17.929 -3.497 5.164 -2.233 -0.949 N1 GHC 5 GHC N2 N2 N 0 1 N N N -2.868 19.619 -4.855 6.837 -3.234 0.381 N2 GHC 6 GHC C3 C3 C 0 1 Y N N -3.022 18.739 1.040 3.874 2.061 0.488 C3 GHC 7 GHC N3 N3 N 0 1 N N N -2.753 19.896 -2.580 6.046 -1.123 0.905 N3 GHC 8 GHC C29 C29 C 0 1 N N N -1.407 17.922 2.846 1.962 3.273 1.501 C29 GHC 9 GHC S4 S4 S 0 1 Y N N -2.474 20.061 0.112 5.114 1.463 1.574 S4 GHC 10 GHC C2 C2 C 0 1 N N N -3.094 19.150 -3.589 6.009 -2.171 0.119 C2 GHC 11 GHC O6 O6 O 0 1 N N N -4.598 16.258 -2.268 3.584 -1.254 -2.180 O6 GHC 12 GHC C1 C1 C 0 1 Y N N -3.556 17.760 0.264 3.600 1.179 -0.461 C1 GHC 13 GHC SAT SAT S 0 1 N N N -4.281 16.288 0.986 2.397 1.472 -1.714 SAT GHC 14 GHC CAZ CAZ C 0 1 Y N N -2.936 15.121 0.872 0.916 0.841 -0.999 CAZ GHC 15 GHC CAJ CAJ C 0 1 Y N N -1.890 15.345 0.051 0.942 0.291 0.281 CAJ GHC 16 GHC CAL CAL C 0 1 Y N N -0.850 14.405 0.014 -0.205 -0.199 0.839 CAL GHC 17 GHC CAI CAI C 0 1 Y N N -2.990 13.982 1.673 -0.280 0.899 -1.711 CAI GHC 18 GHC CAK CAK C 0 1 Y N N -1.994 13.025 1.636 -1.430 0.411 -1.158 CAK GHC 19 GHC CBA CBA C 0 1 Y N N -0.920 13.272 0.833 -1.406 -0.147 0.124 CBA GHC 20 GHC CAX CAX C 0 1 N N N 0.220 12.284 0.840 -2.645 -0.675 0.723 CAX GHC 21 GHC OAE OAE O 0 1 N N N 0.074 11.165 1.415 -2.624 -1.157 1.840 OAE GHC 22 GHC NAS NAS N 0 1 N N N 1.331 12.596 0.194 -3.802 -0.625 0.033 NAS GHC 23 GHC CAP CAP C 0 1 N N S 2.521 11.704 0.193 -5.034 -1.150 0.628 CAP GHC 24 GHC CAW CAW C 0 1 N N N 3.696 12.570 -0.197 -5.118 -2.634 0.380 CAW GHC 25 GHC OAG OAG O 0 1 N N N 4.852 12.083 -0.027 -6.169 -3.332 0.839 OAG GHC 26 GHC OAD OAD O 0 1 N N N 3.508 13.752 -0.614 -4.240 -3.196 -0.230 OAD GHC 27 GHC CBG CBG C 0 1 N N N 2.375 10.587 -0.807 -6.242 -0.458 -0.006 CBG GHC 28 GHC CAN CAN C 0 1 N N N 2.229 11.060 -2.264 -6.222 1.030 0.350 CAN GHC 29 GHC CAV CAV C 0 1 N N N 1.746 9.946 -3.227 -7.412 1.712 -0.274 CAV GHC 30 GHC OAF OAF O 0 1 N N N 0.760 9.270 -2.914 -7.601 3.029 -0.094 OAF GHC 31 GHC OAC OAC O 0 1 N N N 2.199 10.029 -4.312 -8.195 1.074 -0.936 OAC GHC 32 GHC H13 H13 H 0 1 N N N -2.748 19.657 3.010 3.898 4.114 1.072 H13 GHC 33 GHC H13A H13A H 0 0 N N N -3.592 18.073 3.048 2.913 3.763 -0.369 H13A GHC 34 GHC HN1 HN1 H 0 1 N N N -3.880 17.426 -4.337 5.155 -3.023 -1.512 HN1 GHC 35 GHC HN2 HN2 H 0 1 N N N -2.437 20.520 -4.799 6.817 -4.016 -0.191 HN2 GHC 36 GHC HN2A HN2A H 0 0 N N N -3.097 19.138 -5.701 7.443 -3.202 1.138 HN2A GHC 37 GHC H29 H29 H 0 1 N N N -0.889 17.753 1.890 1.269 2.564 1.048 H29 GHC 38 GHC H29A H29A H 0 0 N N N -0.781 18.551 3.496 2.254 2.915 2.489 H29A GHC 39 GHC H29B H29B H 0 0 N N N -1.592 16.956 3.338 1.478 4.245 1.596 H29B GHC 40 GHC HAJ HAJ H 0 1 N N N -1.854 16.231 -0.566 1.870 0.251 0.833 HAJ GHC 41 GHC HAL HAL H 0 1 N N N -0.003 14.554 -0.640 -0.184 -0.626 1.831 HAL GHC 42 GHC HAI HAI H 0 1 N N N -3.830 13.844 2.338 -0.298 1.330 -2.701 HAI GHC 43 GHC HAK HAK H 0 1 N N N -2.063 12.119 2.219 -2.357 0.456 -1.711 HAK GHC 44 GHC HNAS HNAS H 0 0 N N N 1.372 13.459 -0.310 -3.819 -0.242 -0.858 HNAS GHC 45 GHC HAP HAP H 0 1 N N N 2.649 11.241 1.182 -5.028 -0.960 1.701 HAP GHC 46 GHC HOAG HOAG H 0 0 N N N 5.506 12.732 -0.257 -6.179 -4.281 0.655 HOAG GHC 47 GHC HBG HBG H 0 1 N N N 3.274 9.957 -0.744 -6.199 -0.572 -1.089 HBG GHC 48 GHC HBGA HBGA H 0 0 N N N 1.450 10.050 -0.552 -7.159 -0.910 0.372 HBGA GHC 49 GHC HAN HAN H 0 1 N N N 1.493 11.877 -2.288 -6.264 1.145 1.434 HAN GHC 50 GHC HANA HANA H 0 0 N N N 3.225 11.379 -2.606 -5.305 1.482 -0.027 HANA GHC 51 GHC HOAF HOAF H 0 0 N N N 0.422 8.827 -3.683 -8.379 3.422 -0.514 HOAF GHC 52 # 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 GHC N3 C4 SING N N 1 GHC C4 C5 DOUB Y N 2 GHC C4 S4 SING Y N 3 GHC C6 C5 SING N N 4 GHC C5 C1 SING Y N 5 GHC N1 C6 SING N N 6 GHC O6 C6 DOUB N N 7 GHC C3 C13 SING N N 8 GHC C13 C29 SING N N 9 GHC C13 H13 SING N N 10 GHC C13 H13A SING N N 11 GHC C2 N1 SING N N 12 GHC N1 HN1 SING N N 13 GHC N2 C2 SING N N 14 GHC N2 HN2 SING N N 15 GHC N2 HN2A SING N N 16 GHC S4 C3 SING Y N 17 GHC C1 C3 DOUB Y N 18 GHC C2 N3 DOUB N N 19 GHC C29 H29 SING N N 20 GHC C29 H29A SING N N 21 GHC C29 H29B SING N N 22 GHC C1 SAT SING N N 23 GHC CAZ SAT SING N N 24 GHC CAJ CAZ DOUB Y N 25 GHC CAZ CAI SING Y N 26 GHC CAL CAJ SING Y N 27 GHC CAJ HAJ SING N N 28 GHC CAL CBA DOUB Y N 29 GHC CAL HAL SING N N 30 GHC CAK CAI DOUB Y N 31 GHC CAI HAI SING N N 32 GHC CBA CAK SING Y N 33 GHC CAK HAK SING N N 34 GHC CBA CAX SING N N 35 GHC NAS CAX SING N N 36 GHC CAX OAE DOUB N N 37 GHC CAP NAS SING N N 38 GHC NAS HNAS SING N N 39 GHC CBG CAP SING N N 40 GHC CAW CAP SING N N 41 GHC CAP HAP SING N N 42 GHC OAD CAW DOUB N N 43 GHC CAW OAG SING N N 44 GHC OAG HOAG SING N N 45 GHC CAN CBG SING N N 46 GHC CBG HBG SING N N 47 GHC CBG HBGA SING N N 48 GHC CAV CAN SING N N 49 GHC CAN HAN SING N N 50 GHC CAN HANA SING N N 51 GHC OAC CAV DOUB N N 52 GHC CAV OAF SING N N 53 GHC OAF HOAF SING N N 54 # 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 GHC SMILES ACDLabs 10.04 "O=C(O)C(NC(=O)c3ccc(Sc1c(sc2N=C(NC(=O)c12)N)CC)cc3)CCC(=O)O" GHC SMILES_CANONICAL CACTVS 3.341 "CCc1sc2N=C(N)NC(=O)c2c1Sc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O" GHC SMILES CACTVS 3.341 "CCc1sc2N=C(N)NC(=O)c2c1Sc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O" GHC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCc1c(c2c(s1)N=C(NC2=O)N)Sc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O" GHC SMILES "OpenEye OEToolkits" 1.5.0 "CCc1c(c2c(s1)N=C(NC2=O)N)Sc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O" GHC InChI InChI 1.03 "InChI=1S/C20H20N4O6S2/c1-2-12-15(14-17(28)23-20(21)24-18(14)32-12)31-10-5-3-9(4-6-10)16(27)22-11(19(29)30)7-8-13(25)26/h3-6,11H,2,7-8H2,1H3,(H,22,27)(H,25,26)(H,29,30)(H3,21,23,24,28)/t11-/m0/s1" GHC InChIKey InChI 1.03 RSFXTHIRRXEJJD-NSHDSACASA-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 GHC "SYSTEMATIC NAME" ACDLabs 10.04 "N-({4-[(2-amino-6-ethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-5-yl)sulfanyl]phenyl}carbonyl)-L-glutamic acid" GHC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[4-[(2-amino-6-ethyl-4-oxo-3H-thieno[5,4-d]pyrimidin-5-yl)sulfanyl]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 GHC "Create component" 2009-03-04 RCSB GHC "Modify aromatic_flag" 2011-06-04 RCSB GHC "Modify descriptor" 2011-06-04 RCSB #