data_SD2 # _chem_comp.id SD2 _chem_comp.name "N-(SULFANYLACETYL)TYROSYLPROLYLMETHIONINAMIDE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C21 H30 N4 O5 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-07-10 _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 482.617 _chem_comp.one_letter_code X _chem_comp.three_letter_code SD2 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 SD2 CBE CBE C 0 1 N N N 83.686 36.096 128.752 -5.759 -3.140 2.172 CBE SD2 1 SD2 SBD SBD S 0 1 N N N 82.367 35.107 128.067 -6.443 -1.903 1.037 SBD SD2 2 SD2 CBC CBC C 0 1 N N N 81.784 34.063 129.428 -4.909 -1.145 0.435 CBC SD2 3 SD2 CBB CBB C 0 1 N N N 82.508 32.944 129.756 -5.245 -0.038 -0.567 CBB SD2 4 SD2 CAY CAY C 0 1 N N S 82.063 32.066 130.917 -3.951 0.601 -1.074 CAY SD2 5 SD2 CAZ CAZ C 0 1 N N N 82.804 30.730 130.789 -4.275 1.605 -2.150 CAZ SD2 6 SD2 OBA OBA O 0 1 N N N 84.020 30.660 131.017 -3.969 2.770 -2.005 OBA SD2 7 SD2 NBF NBF N 0 1 N N N 82.058 29.695 130.427 -4.904 1.209 -3.274 NBF SD2 8 SD2 NAX NAX N 0 1 N N N 82.703 32.761 131.978 -3.272 1.276 0.035 NAX SD2 9 SD2 CAS CAS C 0 1 N N N 82.404 33.186 133.177 -1.939 1.468 -0.007 CAS SD2 10 SD2 OAT OAT O 0 1 N N N 81.378 33.038 133.838 -1.301 1.081 -0.964 OAT SD2 11 SD2 CAR CAR C 0 1 N N S 83.645 33.867 133.706 -1.241 2.162 1.134 CAR SD2 12 SD2 CAU CAU C 0 1 N N N 84.732 32.788 133.818 -1.189 3.690 0.885 CAU SD2 13 SD2 CAV CAV C 0 1 N N N 85.421 33.058 135.146 0.034 4.105 1.744 CAV SD2 14 SD2 CAW CAW C 0 1 N N N 84.336 33.663 136.030 0.988 2.902 1.590 CAW SD2 15 SD2 NAQ NAQ N 0 1 N N N 83.503 34.367 135.055 0.171 1.741 1.204 NAQ SD2 16 SD2 CAG CAG C 0 1 N N N 82.833 35.485 135.318 0.636 0.501 0.954 CAG SD2 17 SD2 OAH OAH O 0 1 N N N 82.311 36.102 134.392 -0.141 -0.407 0.743 OAH SD2 18 SD2 CAF CAF C 0 1 N N S 82.694 35.992 136.750 2.120 0.242 0.936 CAF SD2 19 SD2 NAA NAA N 0 1 N N N 83.115 37.404 136.828 2.368 -1.190 1.123 NAA SD2 20 SD2 CAB CAB C 0 1 N N N 83.524 37.951 137.974 1.872 -2.081 0.242 CAB SD2 21 SD2 OAC OAC O 0 1 N N N 83.583 37.347 139.044 1.220 -1.697 -0.705 OAC SD2 22 SD2 CAD CAD C 0 1 N N N 83.914 39.418 137.891 2.128 -3.553 0.435 CAD SD2 23 SD2 SAE SAE S 0 1 N N N 83.247 40.324 139.335 1.335 -4.485 -0.905 SAE SD2 24 SD2 CAI CAI C 0 1 N N N 81.225 35.844 137.218 2.699 0.689 -0.407 CAI SD2 25 SD2 CAJ CAJ C 0 1 Y N N 80.890 34.397 137.596 4.199 0.545 -0.381 CAJ SD2 26 SD2 CAK CAK C 0 1 Y N N 80.887 34.023 138.946 4.786 -0.641 -0.784 CAK SD2 27 SD2 CAM CAM C 0 1 Y N N 80.673 32.684 139.305 6.161 -0.776 -0.759 CAM SD2 28 SD2 CAO CAO C 0 1 Y N N 80.462 31.716 138.310 6.953 0.280 -0.331 CAO SD2 29 SD2 OAP OAP O 0 1 N N N 80.319 30.407 138.658 8.305 0.150 -0.306 OAP SD2 30 SD2 CAN CAN C 0 1 Y N N 80.452 32.092 136.960 6.361 1.468 0.073 CAN SD2 31 SD2 CAL CAL C 0 1 Y N N 80.665 33.433 136.604 4.987 1.600 0.042 CAL SD2 32 SD2 HBE1 1HBE H 0 0 N N N 84.493 35.495 129.232 -5.178 -2.640 2.948 HBE1 SD2 33 SD2 HBE2 2HBE H 0 0 N N N 84.045 36.739 127.914 -6.573 -3.701 2.632 HBE2 SD2 34 SD2 HBE3 3HBE H 0 0 N N N 83.390 36.670 129.661 -5.114 -3.824 1.620 HBE3 SD2 35 SD2 HBC1 1HBC H 0 0 N N N 80.729 33.764 129.228 -4.360 -0.719 1.275 HBC1 SD2 36 SD2 HBC2 2HBC H 0 0 N N N 81.661 34.693 130.339 -4.296 -1.903 -0.053 HBC2 SD2 37 SD2 HBB1 1HBB H 0 0 N N N 83.567 33.246 129.928 -5.794 -0.464 -1.407 HBB1 SD2 38 SD2 HBB2 2HBB H 0 0 N N N 82.603 32.306 128.847 -5.858 0.720 -0.079 HBB2 SD2 39 SD2 HAY HAY H 0 1 N N N 80.965 31.892 131.006 -3.299 -0.172 -1.482 HAY SD2 40 SD2 HBF1 1HBF H 0 0 N N N 82.551 28.806 130.342 -5.149 0.277 -3.390 HBF1 SD2 41 SD2 HBF2 2HBF H 0 0 N N N 81.057 29.753 130.239 -5.113 1.855 -3.967 HBF2 SD2 42 SD2 HAX HAX H 0 1 N N N 83.674 33.040 131.835 -3.782 1.585 0.800 HAX SD2 43 SD2 HAR HAR H 0 1 N N N 83.867 34.715 133.017 -1.748 1.948 2.074 HAR SD2 44 SD2 HAU1 1HAU H 0 0 N N N 85.428 32.756 132.947 -1.018 3.908 -0.169 HAU1 SD2 45 SD2 HAU2 2HAU H 0 0 N N N 84.347 31.747 133.713 -2.099 4.174 1.240 HAU2 SD2 46 SD2 HAV1 1HAV H 0 0 N N N 86.339 33.685 135.061 0.491 5.013 1.351 HAV1 SD2 47 SD2 HAV2 2HAV H 0 0 N N N 85.920 32.164 135.588 -0.255 4.237 2.787 HAV2 SD2 48 SD2 HAW1 1HAW H 0 0 N N N 84.710 34.291 136.872 1.726 3.111 0.816 HAW1 SD2 49 SD2 HAW2 2HAW H 0 0 N N N 83.793 32.934 136.675 1.489 2.702 2.538 HAW2 SD2 50 SD2 HAF HAF H 0 1 N N N 83.349 35.386 137.419 2.596 0.802 1.741 HAF SD2 51 SD2 HAA HAA H 0 1 N N N 83.124 38.046 136.035 2.890 -1.496 1.882 HAA SD2 52 SD2 HAD1 1HAD H 0 0 N N N 83.601 39.880 136.926 3.201 -3.740 0.422 HAD1 SD2 53 SD2 HAD2 2HAD H 0 0 N N N 85.016 39.553 137.785 1.715 -3.871 1.392 HAD2 SD2 54 SD2 HAE HAE H 0 1 N N N 83.491 41.241 139.283 1.676 -5.737 -0.552 HAE SD2 55 SD2 HAI1 1HAI H 0 0 N N N 80.514 36.239 136.455 2.289 0.068 -1.204 HAI1 SD2 56 SD2 HAI2 2HAI H 0 0 N N N 80.993 36.546 138.053 2.438 1.731 -0.587 HAI2 SD2 57 SD2 HAK HAK H 0 1 N N N 81.053 34.784 139.727 4.169 -1.462 -1.117 HAK SD2 58 SD2 HAM HAM H 0 1 N N N 80.671 32.393 140.369 6.619 -1.702 -1.074 HAM SD2 59 SD2 HAP HAP H 0 1 N N N 80.176 29.752 137.985 8.629 0.441 -1.170 HAP SD2 60 SD2 HAN HAN H 0 1 N N N 80.277 31.333 136.179 6.976 2.291 0.407 HAN SD2 61 SD2 HAL HAL H 0 1 N N N 80.656 33.730 135.542 4.526 2.525 0.355 HAL SD2 62 # 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 SD2 CBE SBD SING N N 1 SD2 CBE HBE1 SING N N 2 SD2 CBE HBE2 SING N N 3 SD2 CBE HBE3 SING N N 4 SD2 SBD CBC SING N N 5 SD2 CBC CBB SING N N 6 SD2 CBC HBC1 SING N N 7 SD2 CBC HBC2 SING N N 8 SD2 CBB CAY SING N N 9 SD2 CBB HBB1 SING N N 10 SD2 CBB HBB2 SING N N 11 SD2 CAY CAZ SING N N 12 SD2 CAY NAX SING N N 13 SD2 CAY HAY SING N N 14 SD2 CAZ OBA DOUB N N 15 SD2 CAZ NBF SING N N 16 SD2 NBF HBF1 SING N N 17 SD2 NBF HBF2 SING N N 18 SD2 NAX CAS SING N N 19 SD2 NAX HAX SING N N 20 SD2 CAS OAT DOUB N N 21 SD2 CAS CAR SING N N 22 SD2 CAR CAU SING N N 23 SD2 CAR NAQ SING N N 24 SD2 CAR HAR SING N N 25 SD2 CAU CAV SING N N 26 SD2 CAU HAU1 SING N N 27 SD2 CAU HAU2 SING N N 28 SD2 CAV CAW SING N N 29 SD2 CAV HAV1 SING N N 30 SD2 CAV HAV2 SING N N 31 SD2 CAW NAQ SING N N 32 SD2 CAW HAW1 SING N N 33 SD2 CAW HAW2 SING N N 34 SD2 NAQ CAG SING N N 35 SD2 CAG OAH DOUB N N 36 SD2 CAG CAF SING N N 37 SD2 CAF NAA SING N N 38 SD2 CAF CAI SING N N 39 SD2 CAF HAF SING N N 40 SD2 NAA CAB SING N N 41 SD2 NAA HAA SING N N 42 SD2 CAB OAC DOUB N N 43 SD2 CAB CAD SING N N 44 SD2 CAD SAE SING N N 45 SD2 CAD HAD1 SING N N 46 SD2 CAD HAD2 SING N N 47 SD2 SAE HAE SING N N 48 SD2 CAI CAJ SING N N 49 SD2 CAI HAI1 SING N N 50 SD2 CAI HAI2 SING N N 51 SD2 CAJ CAK DOUB Y N 52 SD2 CAJ CAL SING Y N 53 SD2 CAK CAM SING Y N 54 SD2 CAK HAK SING N N 55 SD2 CAM CAO DOUB Y N 56 SD2 CAM HAM SING N N 57 SD2 CAO OAP SING N N 58 SD2 CAO CAN SING Y N 59 SD2 OAP HAP SING N N 60 SD2 CAN CAL DOUB Y N 61 SD2 CAN HAN SING N N 62 SD2 CAL HAL SING N N 63 # 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 SD2 SMILES ACDLabs 10.04 "O=C(NC(C(=O)N)CCSC)C2N(C(=O)C(NC(=O)CS)Cc1ccc(O)cc1)CCC2" SD2 SMILES_CANONICAL CACTVS 3.341 "CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CS)C(N)=O" SD2 SMILES CACTVS 3.341 "CSCC[CH](NC(=O)[CH]1CCCN1C(=O)[CH](Cc2ccc(O)cc2)NC(=O)CS)C(N)=O" SD2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CSCC[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2ccc(cc2)O)NC(=O)CS" SD2 SMILES "OpenEye OEToolkits" 1.5.0 "CSCCC(C(=O)N)NC(=O)C1CCCN1C(=O)C(Cc2ccc(cc2)O)NC(=O)CS" SD2 InChI InChI 1.03 "InChI=1S/C21H30N4O5S2/c1-32-10-8-15(19(22)28)24-20(29)17-3-2-9-25(17)21(30)16(23-18(27)12-31)11-13-4-6-14(26)7-5-13/h4-7,15-17,26,31H,2-3,8-12H2,1H3,(H2,22,28)(H,23,27)(H,24,29)/t15-,16-,17-/m0/s1" SD2 InChIKey InChI 1.03 LNLWXWOYQHAKTD-ULQDDVLXSA-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 SD2 "SYSTEMATIC NAME" ACDLabs 10.04 "N-(sulfanylacetyl)-L-tyrosyl-L-prolyl-L-methioninamide" SD2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxo-butan-2-yl]-1-[(2S)-3-(4-hydroxyphenyl)-2-(2-sulfanylethanoylamino)propanoyl]pyrrolidine-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SD2 "Create component" 2003-07-10 RCSB SD2 "Modify descriptor" 2011-06-04 RCSB #