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- ChemComp-B6F: [(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-{6-[(6-{[5-(2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: B6F
NameName: [(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-{6-[(6-{[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl]amino}hexanoyl)amino]hexanoyl}cyclopentadienyl]iron

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Chemical information

Composition
Formula: C32H38FeN4O4S / Number of atoms: 80 / Formula weight: 630.579 / Formal charge: 0
Others

4jhq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B6F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JHQ
History
Create componentMar 13, 2013
Initial releaseNov 20, 2013
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C1NC2C(SCC2N1)CCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)C3%10C%12=C%11C6=C3[Fe]4=564789%10C(=C4C=57)C9C=58
CACTVS 3.370[Fe]|1|2|3|4|5|6|7|8(|C9C|1=C|2C|3=C|49)|C%10=C|5C|6(C|7=C|8%10)C(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[CH]%11SC[CH]%12NC(=O)N[CH]%11%12
OpenEye OEToolkits 1.7.6C1C2C(C(S1)CCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)C34C5=C6[Fe]5378913(C6=C74)C4C8=C9C1=C34)NC(=O)N2

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SMILES CANONICAL

CACTVS 3.370[Fe]|1|2|3|4|5|6|7|8(|C9C|1=C|2C|3=C|49)|C%10=C|5C|6(C|7=C|8%10)C(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]%11SC[C@@H]%12NC(=O)N[C@H]%11%12
OpenEye OEToolkits 1.7.6C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)C34C5=C6[Fe]5378913(C6=C74)C4C8=C9C1=C34)NC(=O)N2

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InChI

InChI 1.03InChI=1S/C27H37N4O4S.C5H.Fe/c32-22(20-11-5-6-12-20)13-3-1-9-17-28-24(33)15-4-2-10-18-29-25(34)16-8-7-14-23-26-21(19-36-23)30-27(35)31-26;1-2-4-5-3-1;/h21,23,26H,1-4,7-10,13-19H2,(H,28,33)(H,29,34)(H2,30,31,35);1H;/t21-,23-,26-;;/m0../s1

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InChIKey

InChI 1.03GEJZIMWXLQTIFK-WOZYLDAHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-{6-[(6-{[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl]amino}hexanoyl)amino]hexanoyl}cyclopentadienyl]iron

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PDB entries

Showing all 1 items

PDB-4jhq:
Crystal structure of avidin - 6-(6-biotinamidohexanamido)hexanoylferrocene complex

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