Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
SummaryGeometryRelated PDB entries

7BU

Summary
Name:[5,10,15,20-tetrakis(trifluoromethyl)porphyrinato(2-)-kappa~4~N~21~,N~22~,N~23~,N~24~]zinc
Synonyms:[5,10,15,20-Tetrakis(trifluoromethyl)porphinato]zinc(II)
Formula:C24 H8 F12 N4 Zn
Formal charge:0
Formula weight:645.737 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01[5,10,15,20-tetrakis(trifluoromethyl)porphyrinato(2-)-kappa~4~N~21~,N~22~,N~23~,N~24~]zinc

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N51C6=C(C8=N2C(=C(C(F)(F)F)c4ccc3C(C(F)(F)F)=C7N([Zn]12n34)=C(C(=C5C=C6)C(F)(F)F)C=C7)C=C8)C(F)(F)F
InChIInChI1.03InChI=1S/C24H8F12N4.Zn/c25-21(26,27)17-9-1-2-10(37-9)18(22(28,29)30)12-5-6-14(39-12)20(24(34,35)36)16-8-7-15(40-16)19(23(31,32)33)13-4-3-11(17)38-13;/h1-8H;/q-2;+2/b17-9+,17-11+,18-10+,18-12+,19-13+,19-15+,20-14+,20-16+;
InChIKeyInChI1.03HVSFTYLFHSNRAZ-HQJDZOCDSA-N
SMILES_CANONICALCACTVS3.385FC(F)(F)C1=C2C=CC3=C(C4=NC(=C(c5ccc(n5[Zn]N23)C(=C6C=CC1=N6)C(F)(F)F)C(F)(F)F)C=C4)C(F)(F)F
SMILESCACTVS3.385FC(F)(F)C1=C2C=CC3=C(C4=NC(=C(c5ccc(n5[Zn]N23)C(=C6C=CC1=N6)C(F)(F)F)C(F)(F)F)C=C4)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc2n3c1C(=C4C=CC5=[N]4[Zn]36N7C(=C5C(F)(F)F)C=CC7=C(C8=[N]6C(=C2C(F)(F)F)C=C8)C(F)(F)F)C(F)(F)F
SMILESOpenEye OEToolkits2.0.6c1cc2n3c1C(=C4C=CC5=[N]4[Zn]36N7C(=C5C(F)(F)F)C=CC7=C(C8=[N]6C(=C2C(F)(F)F)C=C8)C(F)(F)F)C(F)(F)F

223532

數據於2024-08-07公開中

PDB statisticsPDBj update infoContact PDBjnumon