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- ChemComp-UZC: 3,3'-commo-bis(1,2-dicarba-3-ferra-closo-dodecaborane) -

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Basic information

EntryDatabase: PDB chemical components / ID: UZC
NameName: 3,3'-commo-bis(1,2-dicarba-3-ferra-closo-dodecaborane)

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Chemical information

Composition
Formula: C4B18Fe / Number of atoms: 23 / Formula weight: 298.486 / Formal charge: 0
Others

8cks

Type: non-polymer / PDB classification: HETAIN / Three letter code: UZC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8CKS
History
Create componentFeb 16, 2023
Initial releaseMar 1, 2023
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

CACTVS 3.385B12[B+]34[B-]56[B]78[B]39%10[C]%11%12[C]%13%14[B]15([B]67%13[B]89%11%14)[Fe]%15%16([B]24%10%12)[B]%17%18%19[C]%20%21[C]%22%23[B]%20%24%25[B]%17%21%26[B]%24%27%28[B]%22%25%29[B]%27%30%31[B]%18%26%28[B]%15%19%30[B]%16%23%29%31
OpenEye OEToolkits 2.0.7B123B45B67B189B212B33B44%10B565[Fe]78678%11%12(C911B234C%10516)B123B745B116B227B833B228B711B644B121C%1145C%12813

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SMILES CANONICAL

CACTVS 3.385B12[B+]34[B-]56[B]78[B]39%10[C@@]%11%12[C@@]%13%14[B]15([B]67%13[B]89%11%14)[Fe]%15%16([B]24%10%12)[B]%17%18%19[C@@]%20%21[C@@]%22%23[B]%20%24%25[B]%17%21%26[B]%24%27%28[B]%22%25%29[B]%27%30%31[B]%18%26%28[B]%15%19%30[B]%16%23%29%31
OpenEye OEToolkits 2.0.7B123B45B67B189B212B33B44%10B565[Fe]78678%11%12(C911B234C%10516)B123B745B116B227B833B228B711B644B121C%1145C%12813

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InChI

InChI 1.06InChI=1S/2C2B9.Fe/c1-2-4-5-3(1)7(1)6(1,2)8(2,4)10(4,5)9(3,5,7)11(6,7,8)10;3-4-1-2-5(3)7-6(3,4)10(1,4)8(7)9(1,2,10)11(2,5,7)8;/q-3;-2;+5

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InChIKey

InChI 1.06WLMSHMZRXWOHCU-UHFFFAOYSA-N

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Crystal structure of Human Serum Albumin in complex with FESAN

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