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BioLiP

PDB CCD ID: QFY
Number of entries in BioLiP: 2
Chemical formula: C24 H32 Fe N6 O2 S
InChI: InChI=1S/C24H32N6O2S.Fe/c31-22(10-2-1-9-21-23-20(17-33-21)28-24(32)29-23)27-13-14-30(15-18-7-3-5-11-25-18)16-19-8-4-6-12-26-19;/h3-8,11-12,20-21,23H,1-2,9-10,13-17H2,(H,27,31)(H2,28,29,32);/q;+3/t20-,21-,23-;/m0./s1
InChIKey: WAWFAHHVBQXZAY-XCZLHMEYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc[n+]2c(c1)C[N+]3([Fe]2[n+]4ccccc4C3)CCNC(=O)CCCCC5C6C(CS5)NC(=O)N6
OpenEye OEToolkits 2.0.7c1cc[n+]2c(c1)C[N+]3([Fe]2[n+]4ccccc4C3)CCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6
CACTVS 3.385O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCN3Cc4cccc[n+]4[Fe][n+]5ccccc5C3
CACTVS 3.385O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCN3Cc4cccc[n+]4[Fe][n+]5ccccc5C3
ACDLabs 12.01C12NC(=O)NC1CSC2CCCCC(NCC[N+]43Cc6[n+]([Fe]3[n+]5c(C4)cccc5)cccc6)=O
Name:{N-(2-{bis[(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}iron(3+)
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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