data_RB6 # _chem_comp.id RB6 _chem_comp.name ;(2R)-2-[(1R)-1-{[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(hydroxyimino)acetyl]amino}-2-oxoethyl]-5-({2-oxo-1-[(3R)-pyr rolidin-3-yl]-2,5-dihydro-1H-pyrrol-3-yl}methyl)-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H24 N8 O6 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "BAL 9141, bound form; ceftobiprole, bound form" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-04-20 _chem_comp.pdbx_modified_date 2020-06-17 _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 536.585 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RB6 _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 4DKI _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 RB6 OAX OAX O 0 1 N N N 28.322 24.886 87.585 3.995 -2.579 1.428 OAX RB6 1 RB6 CAW CAW C 0 1 N N N 28.626 25.789 86.862 4.001 -1.456 0.966 CAW RB6 2 RB6 CAY CAY C 0 1 N N N 29.882 25.572 86.181 5.160 -0.564 1.204 CAY RB6 3 RB6 CBB CBB C 0 1 Y N N 29.860 24.627 85.051 5.228 0.756 0.534 CBB RB6 4 RB6 NBF NBF N 0 1 Y N N 30.996 24.331 84.413 4.338 1.113 -0.358 NBF RB6 5 RB6 SBE SBE S 0 1 Y N N 30.639 23.233 83.266 4.787 2.672 -0.861 SBE RB6 6 RB6 CBD CBD C 0 1 Y N N 28.978 23.268 83.642 6.166 2.761 0.168 CBD RB6 7 RB6 NBG NBG N 0 1 N N N 27.974 22.603 83.066 7.057 3.812 0.289 NBG RB6 8 RB6 NBC NBC N 0 1 Y N N 28.717 24.049 84.652 6.187 1.620 0.817 NBC RB6 9 RB6 NAZ NAZ N 0 1 N N N 30.995 26.092 86.481 6.117 -0.939 2.001 NAZ RB6 10 RB6 OBA OBA O 0 1 N N N 31.295 26.993 87.476 6.107 -2.242 2.556 OBA RB6 11 RB6 N N N 0 1 N N N 27.879 26.865 86.761 2.957 -1.023 0.233 N RB6 12 RB6 CA CA C 0 1 N N R 26.485 26.976 87.172 1.768 -1.865 0.082 CA RB6 13 RB6 C C C 0 1 N N N 25.518 27.158 86.054 1.979 -2.833 -1.054 C RB6 14 RB6 O O O 0 1 N N N 25.901 27.602 84.982 3.015 -2.820 -1.674 O RB6 15 RB6 CB CB C 0 1 N N R 26.259 28.141 88.110 0.553 -0.984 -0.217 CB RB6 16 RB6 SAS SAS S 0 1 N N N 27.665 28.335 89.099 0.827 -0.051 -1.758 SAS RB6 17 RB6 CAR CAR C 0 1 N N N 28.582 29.603 88.350 -0.774 0.789 -1.953 CAR RB6 18 RB6 NAC NAC N 0 1 N N N 25.882 29.347 87.381 -0.636 -1.825 -0.424 NAC RB6 19 RB6 CAD CAD C 0 1 N N N 26.461 30.539 87.374 -1.778 -1.309 -1.022 CAD RB6 20 RB6 CBH CBH C 0 1 N N N 25.666 31.657 86.881 -3.009 -2.109 -0.882 CBH RB6 21 RB6 OBI OBI O 0 1 N N N 24.469 31.883 87.154 -3.581 -2.663 -1.970 OBI RB6 22 RB6 OBJ OBJ O 0 1 N N N 26.161 32.464 86.070 -3.508 -2.269 0.214 OBJ RB6 23 RB6 CAE CAE C 0 1 N N N 27.722 30.718 87.814 -1.885 -0.190 -1.699 CAE RB6 24 RB6 CAF CAF C 0 1 N N N 28.299 32.058 87.795 -3.239 0.143 -2.270 CAF RB6 25 RB6 CAG CAG C 0 1 N N N 29.571 32.424 87.722 -3.951 1.102 -1.351 CAG RB6 26 RB6 CAH CAH C 0 1 N N N 29.987 33.799 87.720 -4.743 0.715 -0.179 CAH RB6 27 RB6 OAI OAI O 0 1 N N N 29.300 34.781 87.787 -4.923 -0.428 0.195 OAI RB6 28 RB6 CAQ CAQ C 0 1 N N N 30.743 31.511 87.648 -3.949 2.425 -1.477 CAQ RB6 29 RB6 CAP CAP C 0 1 N N N 31.925 32.456 87.592 -4.783 2.978 -0.345 CAP RB6 30 RB6 NAJ NAJ N 0 1 N N N 31.274 33.743 87.672 -5.241 1.812 0.422 NAJ RB6 31 RB6 CAK CAK C 0 1 N N R 32.117 34.916 87.814 -6.085 1.837 1.620 CAK RB6 32 RB6 CAL CAL C 0 1 N N N 31.908 35.803 86.621 -5.358 1.164 2.802 CAL RB6 33 RB6 CAM CAM C 0 1 N N N 33.100 36.717 86.721 -6.252 -0.031 3.194 CAM RB6 34 RB6 NAN NAN N 0 1 N N N 34.181 35.854 87.190 -7.025 -0.340 1.964 NAN RB6 35 RB6 CAO CAO C 0 1 N N N 33.609 34.665 87.813 -7.358 0.994 1.396 CAO RB6 36 RB6 H1 H1 H 0 1 N N N 28.332 22.033 82.326 6.937 4.614 -0.245 H1 RB6 37 RB6 H2 H2 H 0 1 N N N 27.525 22.023 83.746 7.801 3.748 0.907 H2 RB6 38 RB6 H3 H3 H 0 1 N N N 32.223 27.197 87.450 6.858 -2.429 3.135 H3 RB6 39 RB6 H4 H4 H 0 1 N N N 28.304 27.680 86.367 2.992 -0.153 -0.196 H4 RB6 40 RB6 H5 H5 H 0 1 N N N 26.210 26.057 87.711 1.596 -2.420 1.005 H5 RB6 41 RB6 H6 H6 H 0 1 N Y N 24.479 26.898 86.191 1.203 -3.538 -1.314 H6 RB6 42 RB6 H7 H7 H 0 1 N N N 25.444 27.873 88.798 0.382 -0.295 0.610 H7 RB6 43 RB6 H8 H8 H 0 1 N N N 29.157 29.173 87.517 -0.843 1.610 -1.240 H8 RB6 44 RB6 H9 H9 H 0 1 N N N 29.274 30.022 89.096 -0.859 1.179 -2.967 H9 RB6 45 RB6 H10 H10 H 0 1 N N N 24.944 29.530 87.674 -0.622 -2.751 -0.138 H10 RB6 46 RB6 H11 H11 H 0 1 N N N 24.173 32.647 86.673 -4.386 -3.179 -1.828 H11 RB6 47 RB6 H12 H12 H 0 1 N N N 27.935 32.524 88.723 -3.116 0.603 -3.251 H12 RB6 48 RB6 H13 H13 H 0 1 N N N 27.826 32.545 86.930 -3.826 -0.770 -2.368 H13 RB6 49 RB6 H14 H14 H 0 1 N N N 30.749 30.431 87.637 -3.447 2.996 -2.244 H14 RB6 50 RB6 H15 H15 H 0 1 N N N 32.606 32.297 88.441 -4.176 3.626 0.287 H15 RB6 51 RB6 H16 H16 H 0 1 N N N 32.482 32.346 86.650 -5.636 3.529 -0.740 H16 RB6 52 RB6 H17 H17 H 0 1 N N N 31.845 35.466 88.727 -6.350 2.864 1.873 H17 RB6 53 RB6 H18 H18 H 0 1 N N N 30.964 36.363 86.696 -4.373 0.815 2.491 H18 RB6 54 RB6 H19 H19 H 0 1 N N N 31.920 35.227 85.684 -5.267 1.860 3.636 H19 RB6 55 RB6 H20 H20 H 0 1 N N N 33.344 37.147 85.739 -5.639 -0.886 3.483 H20 RB6 56 RB6 H21 H21 H 0 1 N N N 32.910 37.528 87.440 -6.924 0.247 4.006 H21 RB6 57 RB6 H22 H22 H 0 1 N N N 34.753 35.584 86.416 -6.472 -0.881 1.316 H22 RB6 58 RB6 H24 H24 H 0 1 N N N 33.851 33.765 87.228 -8.204 1.432 1.926 H24 RB6 59 RB6 H25 H25 H 0 1 N N N 33.984 34.546 88.840 -7.578 0.910 0.332 H25 RB6 60 # # 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 RB6 NBG CBD SING N N 1 RB6 SBE CBD SING Y N 2 RB6 SBE NBF SING Y N 3 RB6 CBD NBC DOUB Y N 4 RB6 NBF CBB DOUB Y N 5 RB6 NBC CBB SING Y N 6 RB6 O C DOUB N N 7 RB6 CBB CAY SING N N 8 RB6 C CA SING N N 9 RB6 OBJ CBH DOUB N N 10 RB6 CAY NAZ DOUB N Z 11 RB6 CAY CAW SING N N 12 RB6 NAZ OBA SING N N 13 RB6 CAL CAM SING N N 14 RB6 CAL CAK SING N N 15 RB6 CAM NAN SING N N 16 RB6 N CAW SING N N 17 RB6 N CA SING N N 18 RB6 CAW OAX DOUB N N 19 RB6 CBH OBI SING N N 20 RB6 CBH CAD SING N N 21 RB6 CA CB SING N N 22 RB6 NAN CAO SING N N 23 RB6 CAD NAC SING N N 24 RB6 CAD CAE DOUB N N 25 RB6 NAC CB SING N N 26 RB6 CAP CAQ SING N N 27 RB6 CAP NAJ SING N N 28 RB6 CAQ CAG DOUB N N 29 RB6 NAJ CAH SING N N 30 RB6 NAJ CAK SING N N 31 RB6 CAH CAG SING N N 32 RB6 CAH OAI DOUB N N 33 RB6 CAG CAF SING N N 34 RB6 CAF CAE SING N N 35 RB6 CAO CAK SING N N 36 RB6 CAE CAR SING N N 37 RB6 CB SAS SING N N 38 RB6 CAR SAS SING N N 39 RB6 NBG H1 SING N N 40 RB6 NBG H2 SING N N 41 RB6 OBA H3 SING N N 42 RB6 N H4 SING N N 43 RB6 CA H5 SING N N 44 RB6 C H6 SING N N 45 RB6 CB H7 SING N N 46 RB6 CAR H8 SING N N 47 RB6 CAR H9 SING N N 48 RB6 NAC H10 SING N N 49 RB6 OBI H11 SING N N 50 RB6 CAF H12 SING N N 51 RB6 CAF H13 SING N N 52 RB6 CAQ H14 SING N N 53 RB6 CAP H15 SING N N 54 RB6 CAP H16 SING N N 55 RB6 CAK H17 SING N N 56 RB6 CAL H18 SING N N 57 RB6 CAL H19 SING N N 58 RB6 CAM H20 SING N N 59 RB6 CAM H21 SING N N 60 RB6 NAN H22 SING N N 61 RB6 CAO H24 SING N N 62 RB6 CAO H25 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 RB6 SMILES ACDLabs 12.01 "O=C(O)C=1NC(SCC=1CC2=CCN(C2=O)C3CCNC3)C(C=O)NC(=O)C(=N\O)/c4nc(sn4)N" RB6 InChI InChI 1.03 "InChI=1S/C20H24N8O6S2/c21-20-25-15(27-36-20)14(26-34)16(30)23-12(7-29)17-24-13(19(32)33)10(8-35-17)5-9-2-4-28(18(9)31)11-1-3-22-6-11/h2,7,11-12,17,22,24,34H,1,3-6,8H2,(H,23,30)(H,32,33)(H2,21,25,27)/b26-14-/t11-,12-,17-/m1/s1" RB6 InChIKey InChI 1.03 MYAXGJQBOYOEHQ-SWBIIUODSA-N RB6 SMILES_CANONICAL CACTVS 3.370 "Nc1snc(n1)C(=N/O)/C(=O)N[C@H](C=O)[C@@H]2NC(=C(CS2)CC3=CCN([C@@H]4CCNC4)C3=O)C(O)=O" RB6 SMILES CACTVS 3.370 "Nc1snc(n1)C(=NO)C(=O)N[CH](C=O)[CH]2NC(=C(CS2)CC3=CCN([CH]4CCNC4)C3=O)C(O)=O" RB6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1CNC[C@@H]1N2CC=C(C2=O)CC3=C(N[C@H](SC3)[C@@H](C=O)NC(=O)/C(=N\O)/c4nc(sn4)N)C(=O)O" RB6 SMILES "OpenEye OEToolkits" 1.7.6 "C1CNCC1N2CC=C(C2=O)CC3=C(NC(SC3)C(C=O)NC(=O)C(=NO)c4nc(sn4)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 RB6 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-[(1R)-1-{[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(hydroxyimino)acetyl]amino}-2-oxoethyl]-5-({2-oxo-1-[(3R)-pyrrolidin-3-yl]-2,5-dihydro-1H-pyrrol-3-yl}methyl)-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid" RB6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-2-[(1R)-1-[[(2Z)-2-(5-azanyl-1,2,4-thiadiazol-3-yl)-2-hydroxyimino-ethanoyl]amino]-2-oxidanylidene-ethyl]-5-[[5-oxidanylidene-1-[(3R)-pyrrolidin-3-yl]-2H-pyrrol-4-yl]methyl]-3,6-dihydro-2H-1,3-thiazine-4-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 RB6 "Create component" 2012-04-20 RCSB RB6 "Modify synonyms" 2012-07-26 RCSB RB6 "Modify synonyms" 2020-06-05 PDBE # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 RB6 "BAL 9141, bound form" ? ? 2 RB6 "ceftobiprole, bound form" ? ? ##