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BioLiP

PDB CCD ID: QG1
Number of entries in BioLiP: 1
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;+2/t20-,21-,23-;/m0./s1
InChIKey: JVSBDQWKOIBQHU-XCZLHMEYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385[Fe][n+]1ccccc1CN(CCNC(=O)CCCC[CH]2SC[CH]3NC(=O)N[CH]23)Cc4ccccn4
OpenEye OEToolkits 2.0.7c1ccnc(c1)C[N+]2(Cc3cccc[n+]3[Fe]2)CCNC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5
CACTVS 3.385[Fe][n+]1ccccc1CN(CCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)Cc4ccccn4
ACDLabs 12.01C12NC(=O)NC1CSC2CCCCC(NCC[N+]5(Cc3ncccc3)Cc4cccc[n+]4[Fe]5)=O
OpenEye OEToolkits 2.0.7c1ccnc(c1)C[N+]2(Cc3cccc[n+]3[Fe]2)CCNC(=O)CCCCC4C5C(CS4)NC(=O)N5
Name:{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-(2-{[(pyridin-2-yl)methyl][(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)pentanamide}iron(2+)
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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