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BioLiP

PDB CCD ID: UZC
Number of entries in BioLiP: 1
Chemical formula: C4 B18 Fe
InChI: InChI=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
InChIKey: WLMSHMZRXWOHCU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
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
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
Name:3,3'-commo-bis(1,2-dicarba-3-ferra-closo-dodecaborane)
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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