data_SVP # _chem_comp.id SVP _chem_comp.name "chloro{di-tert-butyl[2-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)ethyl]-lambda~5~-phosphanyl}(1-phenylprop-1-ene-1,3-diyl-kappa~2~C~1~,C~3~)palladium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H46 Cl N3 O2 P Pd S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-23 _chem_comp.pdbx_modified_date 2015-10-30 _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 673.606 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SVP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 5CSE _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 SVP C01 C1 C 0 1 N N S 8.328 12.611 32.761 ? ? ? C01 SVP 1 SVP C02 C2 C 0 1 N N N 9.300 12.634 33.969 ? ? ? C02 SVP 2 SVP C03 C3 C 0 1 N N N 9.393 11.221 34.617 ? ? ? C03 SVP 3 SVP C04 C4 C 0 1 N N N 10.507 11.132 35.681 ? ? ? C04 SVP 4 SVP C05 C5 C 0 1 N N N 10.590 9.714 36.285 ? ? ? C05 SVP 5 SVP C06 C6 C 0 1 N N N 9.481 9.401 37.267 ? ? ? C06 SVP 6 SVP O07 O1 O 0 1 N N N 8.911 10.247 37.926 ? ? ? O07 SVP 7 SVP N08 N1 N 0 1 N N N 9.168 8.093 37.370 ? ? ? N08 SVP 8 SVP C09 C7 C 0 1 N N N 8.122 7.595 38.277 ? ? ? C09 SVP 9 SVP C10 C8 C 0 1 N N N 6.723 8.085 37.849 ? ? ? C10 SVP 10 SVP P11 P1 P 0 1 N N N 5.318 7.679 38.952 ? ? ? P11 SVP 11 SVP PD PD1 PD 0 0 N N N 5.829 5.863 40.310 ? ? ? PD SVP 12 SVP CL CL1 CL 0 0 N N N 7.311 6.612 42.006 ? ? ? CL SVP 13 SVP C23 C9 C 0 1 N N N 5.135 8.959 40.297 ? ? ? C23 SVP 14 SVP C24 C10 C 0 1 N N N 4.484 8.314 41.550 ? ? ? C24 SVP 15 SVP C25 C11 C 0 1 N N N 4.220 10.158 39.956 ? ? ? C25 SVP 16 SVP C26 C12 C 0 1 N N N 6.481 9.548 40.766 ? ? ? C26 SVP 17 SVP C27 C13 C 0 1 N N N 3.835 7.408 37.871 ? ? ? C27 SVP 18 SVP C28 C14 C 0 1 N N N 3.612 8.664 36.996 ? ? ? C28 SVP 19 SVP C29 C15 C 0 1 N N N 4.005 6.227 36.881 ? ? ? C29 SVP 20 SVP C30 C16 C 0 1 N N N 2.542 7.121 38.680 ? ? ? C30 SVP 21 SVP C31 C17 C 0 1 N N S 7.799 13.997 32.328 ? ? ? C31 SVP 22 SVP N32 N2 N 0 1 N N N 8.865 14.998 32.288 ? ? ? N32 SVP 23 SVP C33 C18 C 0 1 N N N 9.105 15.485 31.060 ? ? ? C33 SVP 24 SVP O34 O2 O 0 1 N N N 9.937 16.320 30.786 ? ? ? O34 SVP 25 SVP N35 N3 N 0 1 N N N 8.241 14.899 30.204 ? ? ? N35 SVP 26 SVP C36 C19 C 0 1 N N R 7.366 13.915 30.844 ? ? ? C36 SVP 27 SVP C37 C20 C 0 1 N N N 7.684 12.492 30.338 ? ? ? C37 SVP 28 SVP S38 S1 S 0 1 N N N 9.096 11.861 31.299 ? ? ? S38 SVP 29 SVP H1 H1 H 0 1 N N N 7.471 11.969 33.012 ? ? ? H1 SVP 30 SVP H2 H2 H 0 1 N N N 10.299 12.942 33.625 ? ? ? H2 SVP 31 SVP H3 H3 H 0 1 N N N 8.932 13.352 34.717 ? ? ? H3 SVP 32 SVP H4 H4 H 0 1 N N N 8.430 10.987 35.094 ? ? ? H4 SVP 33 SVP H5 H5 H 0 1 N N N 9.599 10.484 33.827 ? ? ? H5 SVP 34 SVP H6 H6 H 0 1 N N N 11.471 11.380 35.213 ? ? ? H6 SVP 35 SVP H7 H7 H 0 1 N N N 10.294 11.852 36.485 ? ? ? H7 SVP 36 SVP H8 H8 H 0 1 N N N 10.542 8.984 35.464 ? ? ? H8 SVP 37 SVP H9 H9 H 0 1 N N N 11.553 9.615 36.807 ? ? ? H9 SVP 38 SVP H10 H10 H 0 1 N N N 9.667 7.435 36.807 ? ? ? H10 SVP 39 SVP H11 H11 H 0 1 N N N 8.134 6.495 38.267 ? ? ? H11 SVP 40 SVP H12 H12 H 0 1 N N N 8.331 7.955 39.295 ? ? ? H12 SVP 41 SVP H13 H13 H 0 1 N N N 6.769 9.181 37.762 ? ? ? H13 SVP 42 SVP H14 H14 H 0 1 N N N 6.507 7.647 36.863 ? ? ? H14 SVP 43 SVP H15 H15 H 0 1 N N N 4.378 9.072 42.340 ? ? ? H15 SVP 44 SVP H16 H16 H 0 1 N N N 3.492 7.919 41.285 ? ? ? H16 SVP 45 SVP H17 H17 H 0 1 N N N 5.121 7.493 41.912 ? ? ? H17 SVP 46 SVP H18 H18 H 0 1 N N N 4.183 10.847 40.813 ? ? ? H18 SVP 47 SVP H19 H19 H 0 1 N N N 4.620 10.686 39.078 ? ? ? H19 SVP 48 SVP H20 H20 H 0 1 N N N 3.206 9.794 39.735 ? ? ? H20 SVP 49 SVP H21 H21 H 0 1 N N N 6.301 10.292 41.556 ? ? ? H21 SVP 50 SVP H22 H22 H 0 1 N N N 7.116 8.741 41.160 ? ? ? H22 SVP 51 SVP H23 H23 H 0 1 N N N 6.986 10.030 39.916 ? ? ? H23 SVP 52 SVP H24 H24 H 0 1 N N N 3.483 9.544 37.643 ? ? ? H24 SVP 53 SVP H25 H25 H 0 1 N N N 4.483 8.814 36.342 ? ? ? H25 SVP 54 SVP H26 H26 H 0 1 N N N 2.711 8.527 36.381 ? ? ? H26 SVP 55 SVP H27 H27 H 0 1 N N N 4.168 5.296 37.444 ? ? ? H27 SVP 56 SVP H28 H28 H 0 1 N N N 3.097 6.130 36.267 ? ? ? H28 SVP 57 SVP H29 H29 H 0 1 N N N 4.870 6.417 36.229 ? ? ? H29 SVP 58 SVP H30 H30 H 0 1 N N N 2.373 7.933 39.402 ? ? ? H30 SVP 59 SVP H31 H31 H 0 1 N N N 1.686 7.058 37.992 ? ? ? H31 SVP 60 SVP H32 H32 H 0 1 N N N 2.651 6.168 39.219 ? ? ? H32 SVP 61 SVP H33 H33 H 0 1 N N N 6.959 14.312 32.964 ? ? ? H33 SVP 62 SVP H34 H34 H 0 1 N N N 9.368 15.292 33.100 ? ? ? H34 SVP 63 SVP H35 H35 H 0 1 N N N 8.202 15.116 29.229 ? ? ? H35 SVP 64 SVP H36 H36 H 0 1 N N N 6.299 14.155 30.724 ? ? ? H36 SVP 65 SVP H37 H37 H 0 1 N N N 6.811 11.839 30.484 ? ? ? H37 SVP 66 SVP H38 H38 H 0 1 N N N 7.943 12.524 29.269 ? ? ? H38 SVP 67 SVP C1 C21 C 0 1 N N N ? ? ? ? ? ? C1 SVP 68 SVP C2 C22 C 0 1 N N N ? ? ? ? ? ? C2 SVP 69 SVP C3 C23 C 0 1 N N N ? ? ? ? ? ? C3 SVP 70 SVP C4 C24 C 0 1 Y N N ? ? ? ? ? ? C4 SVP 71 SVP C5 C25 C 0 1 Y N N ? ? ? ? ? ? C5 SVP 72 SVP C6 C26 C 0 1 Y N N ? ? ? ? ? ? C6 SVP 73 SVP C8 C27 C 0 1 Y N N ? ? ? ? ? ? C8 SVP 74 SVP C9 C28 C 0 1 Y N N ? ? ? ? ? ? C9 SVP 75 SVP C11 C29 C 0 1 Y N N ? ? ? ? ? ? C11 SVP 76 SVP H39 H39 H 0 1 N N N ? ? ? ? ? ? H39 SVP 77 SVP H40 H40 H 0 1 N N N ? ? ? ? ? ? H40 SVP 78 SVP H41 H41 H 0 1 N N N ? ? ? ? ? ? H41 SVP 79 SVP H42 H42 H 0 1 N N N ? ? ? ? ? ? H42 SVP 80 SVP H43 H43 H 0 1 N N N ? ? ? ? ? ? H43 SVP 81 SVP H44 H44 H 0 1 N N N ? ? ? ? ? ? H44 SVP 82 SVP H45 H45 H 0 1 N N N ? ? ? ? ? ? H45 SVP 83 SVP H46 H46 H 0 1 N N N ? ? ? ? ? ? H46 SVP 84 # # 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 SVP N35 C36 SING N N 1 SVP N35 C33 SING N N 2 SVP C37 C36 SING N N 3 SVP C37 S38 SING N N 4 SVP O34 C33 DOUB N N 5 SVP C36 C31 SING N N 6 SVP C33 N32 SING N N 7 SVP S38 C01 SING N N 8 SVP N32 C31 SING N N 9 SVP C31 C01 SING N N 10 SVP C01 C02 SING N N 11 SVP C02 C03 SING N N 12 SVP C03 C04 SING N N 13 SVP C04 C05 SING N N 14 SVP C05 C06 SING N N 15 SVP C29 C27 SING N N 16 SVP C28 C27 SING N N 17 SVP C06 N08 SING N N 18 SVP C06 O07 DOUB N N 19 SVP N08 C09 SING N N 20 SVP C10 C09 SING N N 21 SVP C10 P11 SING N N 22 SVP C27 C30 SING N N 23 SVP C27 P11 SING N N 24 SVP P11 C23 SING N N 25 SVP P11 PD SING N N 26 SVP C25 C23 SING N N 27 SVP C23 C26 SING N N 28 SVP C23 C24 SING N N 29 SVP PD CL SING N N 30 SVP C01 H1 SING N N 31 SVP C02 H2 SING N N 32 SVP C02 H3 SING N N 33 SVP C03 H4 SING N N 34 SVP C03 H5 SING N N 35 SVP C04 H6 SING N N 36 SVP C04 H7 SING N N 37 SVP C05 H8 SING N N 38 SVP C05 H9 SING N N 39 SVP N08 H10 SING N N 40 SVP C09 H11 SING N N 41 SVP C09 H12 SING N N 42 SVP C10 H13 SING N N 43 SVP C10 H14 SING N N 44 SVP C24 H15 SING N N 45 SVP C24 H16 SING N N 46 SVP C24 H17 SING N N 47 SVP C25 H18 SING N N 48 SVP C25 H19 SING N N 49 SVP C25 H20 SING N N 50 SVP C26 H21 SING N N 51 SVP C26 H22 SING N N 52 SVP C26 H23 SING N N 53 SVP C28 H24 SING N N 54 SVP C28 H25 SING N N 55 SVP C28 H26 SING N N 56 SVP C29 H27 SING N N 57 SVP C29 H28 SING N N 58 SVP C29 H29 SING N N 59 SVP C30 H30 SING N N 60 SVP C30 H31 SING N N 61 SVP C30 H32 SING N N 62 SVP C31 H33 SING N N 63 SVP N32 H34 SING N N 64 SVP N35 H35 SING N N 65 SVP C36 H36 SING N N 66 SVP C37 H37 SING N N 67 SVP C37 H38 SING N N 68 SVP C1 C2 SING N N 69 SVP C2 C3 DOUB N N 70 SVP C3 C4 SING N N 71 SVP C4 C5 DOUB Y N 72 SVP C4 C6 SING Y N 73 SVP C6 C11 DOUB Y N 74 SVP C5 C8 SING Y N 75 SVP C8 C9 DOUB Y N 76 SVP C9 C11 SING Y N 77 SVP PD C1 SING N N 78 SVP PD C3 SING N N 79 SVP C1 H39 SING N N 80 SVP C1 H40 SING N N 81 SVP C2 H41 SING N N 82 SVP C5 H42 SING N N 83 SVP C6 H43 SING N N 84 SVP C8 H44 SING N N 85 SVP C9 H45 SING N N 86 SVP C11 H46 SING N N 87 # # 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 SVP SMILES ACDLabs 12.01 "C4(CCCCC(NCCP(C(C)(C)C)([Pd]1(Cl)CC=C1c2ccccc2)C(C)(C)C)=O)C3NC(=O)NC3CS4" SVP InChI InChI 1.03 "InChI=1S/C20H38N3O2PS.C9H8.ClH.Pd/c1-19(2,3)26(20(4,5)6)12-11-21-16(24)10-8-7-9-15-17-14(13-27-15)22-18(25)23-17;1-2-6-9-7-4-3-5-8-9;;/h14-15,17H,7-13H2,1-6H3,(H,21,24)(H2,22,23,25);2-5,7-8H,1H2;1H;/t14-,15-,17-;;;/m0.../s1" SVP InChIKey InChI 1.03 VFIKYJJBNYQPLX-CRZSKOOBSA-N SVP SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)P(CCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(C)(C)C.Cl[Pd]3CC=C3c4ccccc4" SVP SMILES CACTVS 3.385 "CC(C)(C)P(CCNC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12)C(C)(C)C.Cl[Pd]3CC=C3c4ccccc4" SVP SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)(C)[P](CCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2)(C(C)(C)C)[Pd]3(CC=C3c4ccccc4)Cl" SVP SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)(C)[P](CCNC(=O)CCCCC1C2C(CS1)NC(=O)N2)(C(C)(C)C)[Pd]3(CC=C3c4ccccc4)Cl" # # 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 SVP "SYSTEMATIC NAME" ACDLabs 12.01 "chloro{di-tert-butyl[2-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)ethyl]-lambda~5~-phosphanyl}(1-phenylprop-1-ene-1,3-diyl-kappa~2~C~1~,C~3~)palladium" SVP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[ditert-butyl-(1-chloranyl-2-phenyl-1$l^{4}-palladacyclobut-2-en-1-yl)-$l^{4}-phosphanyl]ethyl]pentanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SVP "Create component" 2015-07-23 EBI SVP "Initial release" 2015-11-04 RCSB ##