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BioLiP

PDB CCD ID: BTF
Number of entries in BioLiP: 2
Chemical formula: C26 H27 Fe N9 O2 S
InChI: InChI=1S/C22H27N5O2S.4CN.Fe/c1-14-6-8-23-16(10-14)17-11-15(7-9-24-17)12-25-20(28)5-3-2-4-19-21-18(13-30-19)26-22(29)27-21;4*1-2;/h6-11,18-19,21H,2-5,12-13H2,1H3,(H,25,28)(H2,26,27,29);;;;;/t18-,19-,21-;;;;;/m0...../s1
InChIKey: ITCQNDJKWHDZGL-HIIDOUEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=CC=[N]2C(=C1)C3=CC(=CC=[N]3[Fe]2(C#N)(C#N)(C#N)C#N)CNC(=O)CCCCC4C5C(CS4)NC(=O)N5
CACTVS 3.385Cc1ccnc(c1)c2cc(CNC(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)ccn2.N#C[Fe](C#N)(C#N)C#N
OpenEye OEToolkits 2.0.7CC1=CC=[N]2C(=C1)C3=CC(=CC=[N]3[Fe]2(C#N)(C#N)(C#N)C#N)CNC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5
CACTVS 3.385Cc1ccnc(c1)c2cc(CNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)ccn2.N#C[Fe](C#N)(C#N)C#N
Name:iron(II) tetracyano-5-(2-Oxo-hexahydro-thieno[3,4-d]imidazol-6-yl)-pentanoic acid (4'-methyl-[2,2']bipyridinyl-4-ylmethyl)-amide
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).
  • 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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