data_PFV # _chem_comp.id PFV _chem_comp.name "(6R,7S,10Z)-10-(2-amino-1,3-thiazol-4-yl)-1-(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)-7-formyl-13,13-dimethyl-3,9-dioxo-6-(sulfoamino)-12-oxa-2,4,8,11-tetraazatetradec-10-en-14-oic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H26 N8 O12 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-07-23 _chem_comp.pdbx_modified_date 2013-08-16 _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 634.597 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PFV _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 4L0L _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 PFV C36 C36 C 0 1 N N N -2.361 -0.133 -17.717 3.694 -1.223 1.351 C36 PFV 1 PFV C34 C34 C 0 1 N N N 0.045 0.260 -17.556 6.079 -1.605 1.030 C34 PFV 2 PFV C6 C6 C 0 1 N N N -8.283 -1.259 -15.084 -4.337 0.386 -0.026 C6 PFV 3 PFV C9 C9 C 0 1 Y N N -9.310 -2.132 -14.524 -4.257 1.861 -0.086 C9 PFV 4 PFV O15 O15 O 0 1 N N N -6.879 0.490 -15.007 -5.486 -1.634 -0.412 O15 PFV 5 PFV C18 C18 C 0 1 N N N -5.227 2.290 -15.069 -7.894 -1.433 -0.377 C18 PFV 6 PFV C16 C16 C 0 1 N N N -6.321 1.595 -14.251 -6.689 -2.164 -0.972 C16 PFV 7 PFV C19 C19 C 0 1 N N N -5.705 1.268 -12.911 -6.673 -1.971 -2.490 C19 PFV 8 PFV C26 C26 C 0 1 N N N 0.803 2.619 -17.497 8.236 -0.413 0.834 C26 PFV 9 PFV O37 O37 O 0 1 N N N -2.559 -0.014 -16.515 3.686 -2.133 2.157 O37 PFV 10 PFV N35 N35 N 0 1 N N N -1.207 0.306 -18.270 4.841 -0.880 0.732 N35 PFV 11 PFV C27 C27 C 0 1 N N N 0.938 1.382 -18.046 7.207 -1.031 0.212 C27 PFV 12 PFV N28 N28 N 0 1 N N N 1.882 1.117 -19.063 7.177 -1.140 -1.138 N28 PFV 13 PFV O38 O38 O 0 1 N N N 2.022 -0.186 -19.633 6.083 -1.793 -1.755 O38 PFV 14 PFV C29 C29 C 0 1 N N N 2.721 2.151 -19.521 8.173 -0.636 -1.912 C29 PFV 15 PFV C30 C30 C 0 1 N N N 2.688 3.439 -19.056 9.232 -0.006 -1.350 C30 PFV 16 PFV O33 O33 O 0 1 N N N 3.509 4.459 -19.508 10.228 0.497 -2.129 O33 PFV 17 PFV C31 C31 C 0 1 N N N 1.682 3.744 -17.982 9.287 0.128 0.061 C31 PFV 18 PFV O32 O32 O 0 1 N N N 1.577 4.871 -17.506 10.230 0.693 0.597 O32 PFV 19 PFV N4 N4 N 0 1 N N N -3.276 -0.720 -18.615 2.554 -0.560 1.072 N4 PFV 20 PFV C3 C3 C 0 1 N N N -4.582 -1.148 -18.085 1.306 -0.936 1.741 C3 PFV 21 PFV C2 C2 C 0 1 N N R -4.516 -2.624 -17.652 0.172 -0.034 1.249 C2 PFV 22 PFV N1 N1 N 0 1 N N N -3.617 -2.807 -16.522 0.095 -0.100 -0.212 N1 PFV 23 PFV S22 S22 S 0 1 N N N -2.207 -3.763 -16.640 0.137 1.293 -1.107 S22 PFV 24 PFV O25 O25 O 0 1 N N N -2.681 -5.110 -16.824 -0.903 2.123 -0.608 O25 PFV 25 PFV O24 O24 O 0 1 N N N -1.524 -3.686 -15.395 1.445 2.000 -0.779 O24 PFV 26 PFV O23 O23 O 0 1 N N N -1.429 -3.274 -17.721 0.228 0.893 -2.468 O23 PFV 27 PFV CA CA C 0 1 N N S -5.920 -3.145 -17.251 -1.153 -0.506 1.852 CA PFV 28 PFV C C C 0 1 N N N -5.808 -4.578 -16.824 -1.132 -0.290 3.343 C PFV 29 PFV O O O 0 1 N N N -5.789 -4.976 -15.646 -1.954 0.427 3.861 O PFV 30 PFV N N N 0 1 N N N -6.463 -2.423 -16.137 -2.256 0.257 1.263 N PFV 31 PFV C5 C5 C 0 1 N N N -7.563 -1.688 -16.376 -3.274 -0.387 0.658 C5 PFV 32 PFV O7 O7 O 0 1 N N N -7.986 -1.422 -17.488 -3.320 -1.601 0.674 O7 PFV 33 PFV N8 N8 N 0 1 N N N -8.015 -0.159 -14.441 -5.342 -0.235 -0.576 N8 PFV 34 PFV C17 C17 C 0 1 N N N -7.405 2.725 -14.030 -6.785 -3.634 -0.654 C17 PFV 35 PFV O21 O21 O 0 1 N N N -8.529 2.607 -14.597 -5.960 -4.153 0.060 O21 PFV 36 PFV O20 O20 O 0 1 N N N -7.096 3.676 -13.296 -7.788 -4.367 -1.164 O20 PFV 37 PFV N13 N13 N 0 1 Y N N -10.006 -1.813 -13.361 -3.293 2.550 0.526 N13 PFV 38 PFV C12 C12 C 0 1 Y N N -10.864 -2.709 -12.981 -3.326 3.840 0.403 C12 PFV 39 PFV N14 N14 N 0 1 N N N -11.690 -2.668 -11.857 -2.415 4.720 0.963 N14 PFV 40 PFV S11 S11 S 0 1 Y N N -10.886 -4.036 -14.084 -4.708 4.302 -0.586 S11 PFV 41 PFV C10 C10 C 0 1 Y N N -9.682 -3.338 -15.101 -5.151 2.606 -0.766 C10 PFV 42 PFV H1 H1 H 0 1 N N N -0.141 0.381 -16.479 6.312 -1.505 2.091 H1 PFV 43 PFV H2 H2 H 0 1 N N N 0.537 -0.707 -17.737 5.951 -2.659 0.784 H2 PFV 44 PFV H3 H3 H 0 1 N N N -4.810 3.126 -14.489 -7.824 -0.370 -0.607 H3 PFV 45 PFV H4 H4 H 0 1 N N N -4.429 1.570 -15.300 -8.811 -1.838 -0.804 H4 PFV 46 PFV H5 H5 H 0 1 N N N -5.657 2.673 -16.006 -7.905 -1.571 0.704 H5 PFV 47 PFV H6 H6 H 0 1 N N N -6.450 0.764 -12.278 -5.815 -2.491 -2.914 H6 PFV 48 PFV H7 H7 H 0 1 N N N -4.840 0.605 -13.057 -7.591 -2.375 -2.917 H7 PFV 49 PFV H8 H8 H 0 1 N N N -5.376 2.197 -12.422 -6.603 -0.908 -2.720 H8 PFV 50 PFV H9 H9 H 0 1 N N N 0.073 2.794 -16.721 8.252 -0.330 1.911 H9 PFV 51 PFV H10 H10 H 0 1 N N N -1.223 0.673 -19.200 4.847 -0.154 0.089 H10 PFV 52 PFV H11 H11 H 0 1 N N N 1.396 -0.777 -19.231 6.140 -1.828 -2.720 H11 PFV 53 PFV H12 H12 H 0 1 N N N 3.439 1.912 -20.291 8.121 -0.740 -2.986 H12 PFV 54 PFV H13 H13 H 0 1 N N N 3.304 5.261 -19.042 10.937 0.928 -1.632 H13 PFV 55 PFV H14 H14 H 0 1 N N N -3.046 -0.842 -19.580 2.560 0.166 0.429 H14 PFV 56 PFV H15 H15 H 0 1 N N N -4.845 -0.525 -17.217 1.069 -1.975 1.511 H15 PFV 57 PFV H16 H16 H 0 1 N N N -5.348 -1.031 -18.866 1.421 -0.820 2.818 H16 PFV 58 PFV H17 H17 H 0 1 N N N -4.159 -3.220 -18.505 0.366 0.993 1.557 H17 PFV 59 PFV H18 H18 H 0 1 N N N -3.315 -1.893 -16.253 0.018 -0.959 -0.656 H18 PFV 60 PFV H19 H19 H 0 1 N N N -6.589 -3.071 -18.121 -1.291 -1.566 1.640 H19 PFV 61 PFV H20 H20 H 0 1 N N N -5.738 -5.324 -17.602 -0.382 -0.777 3.948 H20 PFV 62 PFV H21 H21 H 0 1 N N N -6.045 -2.464 -15.229 -2.254 1.226 1.309 H21 PFV 63 PFV H22 H22 H 0 1 N N N -7.826 4.280 -13.236 -7.808 -5.305 -0.932 H22 PFV 64 PFV H23 H23 H 0 1 N N N -12.250 -3.496 -11.824 -1.679 4.381 1.497 H23 PFV 65 PFV H24 H24 H 0 1 N N N -11.128 -2.613 -11.032 -2.512 5.674 0.822 H24 PFV 66 PFV H25 H25 H 0 1 N N N -9.291 -3.760 -16.015 -5.994 2.229 -1.325 H25 PFV 67 PFV H26 H26 H 0 1 N N N -1.537 -4.537 -14.973 1.571 2.833 -1.253 H26 PFV 68 # 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 PFV O38 N28 SING N N 1 PFV C29 N28 SING N N 2 PFV C29 C30 DOUB N N 3 PFV O33 C30 SING N N 4 PFV N28 C27 SING N N 5 PFV C30 C31 SING N N 6 PFV N4 C3 SING N N 7 PFV N4 C36 SING N N 8 PFV N35 C36 SING N N 9 PFV N35 C34 SING N N 10 PFV C3 C2 SING N N 11 PFV C27 C34 SING N N 12 PFV C27 C26 DOUB N N 13 PFV C31 O32 DOUB N N 14 PFV C31 C26 SING N N 15 PFV O23 S22 DOUB N N 16 PFV C36 O37 DOUB N N 17 PFV C2 CA SING N N 18 PFV C2 N1 SING N N 19 PFV O7 C5 DOUB N N 20 PFV CA C SING N N 21 PFV CA N SING N N 22 PFV C O DOUB N N 23 PFV O25 S22 DOUB N N 24 PFV S22 N1 SING N N 25 PFV S22 O24 SING N N 26 PFV C5 N SING N N 27 PFV C5 C6 SING N N 28 PFV C10 C9 DOUB Y N 29 PFV C10 S11 SING Y N 30 PFV C6 C9 SING N N 31 PFV C6 N8 DOUB N Z 32 PFV C18 C16 SING N N 33 PFV O15 N8 SING N N 34 PFV O15 C16 SING N N 35 PFV O21 C17 DOUB N N 36 PFV C9 N13 SING Y N 37 PFV C16 C17 SING N N 38 PFV C16 C19 SING N N 39 PFV S11 C12 SING Y N 40 PFV C17 O20 SING N N 41 PFV N13 C12 DOUB Y N 42 PFV C12 N14 SING N N 43 PFV C34 H1 SING N N 44 PFV C34 H2 SING N N 45 PFV C18 H3 SING N N 46 PFV C18 H4 SING N N 47 PFV C18 H5 SING N N 48 PFV C19 H6 SING N N 49 PFV C19 H7 SING N N 50 PFV C19 H8 SING N N 51 PFV C26 H9 SING N N 52 PFV N35 H10 SING N N 53 PFV O38 H11 SING N N 54 PFV C29 H12 SING N N 55 PFV O33 H13 SING N N 56 PFV N4 H14 SING N N 57 PFV C3 H15 SING N N 58 PFV C3 H16 SING N N 59 PFV C2 H17 SING N N 60 PFV N1 H18 SING N N 61 PFV CA H19 SING N N 62 PFV C H20 SING N N 63 PFV N H21 SING N N 64 PFV O20 H22 SING N N 65 PFV N14 H23 SING N N 66 PFV N14 H24 SING N N 67 PFV C10 H25 SING N N 68 PFV O24 H26 SING N N 69 # 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 PFV SMILES ACDLabs 12.01 "O=C1C=C(N(O)C=C1O)CNC(=O)NCC(NS(=O)(=O)O)C(C=O)NC(=O)C(=N\OC(C(=O)O)(C)C)/c2nc(sc2)N" PFV InChI InChI 1.03 ;InChI=1S/C20H26N8O12S2/c1-20(2,17(33)34)40-26-15(12-8-41-18(21)25-12)16(32)24-11(7-29)10(27-42(37,38)39)5-23-19(35)22-4-9-3-13(30)14(31)6-28(9)36/h3,6-8,10-11,27,31,36H,4-5H2,1-2H3,(H2,21,25)(H,24,32)(H,33,34)(H2,22,23,35)(H,37,38,39)/b26-15-/t10-,11-/m1/s1 ; PFV InChIKey InChI 1.03 DRGQACYRFXBYPT-SATPWBBZSA-N PFV SMILES_CANONICAL CACTVS 3.385 "CC(C)(O/N=C(C(=O)N[C@H](C=O)[C@@H](CNC(=O)NCC1=CC(=O)C(=CN1O)O)N[S](O)(=O)=O)/c2csc(N)n2)C(O)=O" PFV SMILES CACTVS 3.385 "CC(C)(ON=C(C(=O)N[CH](C=O)[CH](CNC(=O)NCC1=CC(=O)C(=CN1O)O)N[S](O)(=O)=O)c2csc(N)n2)C(O)=O" PFV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C(=O)O)O/N=C(/c1csc(n1)N)\C(=O)N[C@H](C=O)[C@@H](CNC(=O)NCC2=CC(=O)C(=CN2O)O)NS(=O)(=O)O" PFV SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C(=O)O)ON=C(c1csc(n1)N)C(=O)NC(C=O)C(CNC(=O)NCC2=CC(=O)C(=CN2O)O)NS(=O)(=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 PFV "SYSTEMATIC NAME" ACDLabs 12.01 "(6R,7S,10Z)-10-(2-amino-1,3-thiazol-4-yl)-1-(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)-7-formyl-13,13-dimethyl-3,9-dioxo-6-(sulfoamino)-12-oxa-2,4,8,11-tetraazatetradec-10-en-14-oic acid" PFV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(Z)-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2S,3R)-4-[[1,5-bis(oxidanyl)-4-oxidanylidene-pyridin-2-yl]methylcarbamoylamino]-1-oxidanylidene-3-(sulfoamino)butan-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxy-2-methyl-propanoic 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 PFV "Create component" 2013-07-23 RCSB PFV "Initial release" 2013-08-21 RCSB #