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BioLiP

PDB CCD ID: A1H1T
Number of entries in BioLiP: 1
Chemical formula: C37 H56 Fe N9 O9
InChI: InChI=1S/C37H56N9O9.Fe/c1-30(47)44(53)26-12-2-7-23-40-33(48)17-19-36(51)45(54)27-13-3-8-24-41-34(49)18-20-37(52)46(55)28-14-4-9-25-42-35(50)29-43(31-15-5-10-21-38-31)32-16-6-11-22-39-32;/h5-6,10-11,15-16,21-22,53-54H,2-4,7-9,12-14,17-20,23-29H2,1H3,(H,40,48)(H,41,49)(H,42,50);/q-3;+3
InChIKey: ZJFPAJNOWQURRC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385[Fe+3].CC(=O)N([OH-])CCCCCNC(=O)CCC(=O)N([OH-])CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CN(c1ccccn1)c2ccccn2
OpenEye OEToolkits 2.0.7CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CN(c1ccccn1)c2ccccn2)[O-][Fe+3])[OH-])[OH-]
Name:[5-[2-(dipyridin-2-ylamino)ethanoylamino]pentyl-[4-[5-[[4-[5-[ethanoyl(oxidanyl)amino]pentylamino]-4-oxidanylidene-butanoyl]-oxidanyl-amino]pentylamino]-4-oxidanylidene-butanoyl]amino]oxyiron
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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