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BioLiP

PDB CCD ID: B6F
Number of entries in BioLiP: 2
Chemical formula: C32 H38 Fe N4 O4 S
InChI: InChI=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
InChIKey: GEJZIMWXLQTIFK-WOZYLDAHSA-N
SMILES:
SoftwareSMILES
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
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
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
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
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
Name:[(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
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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