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BioLiP

PDB CCD ID: WVP
Number of entries in BioLiP: 2
Chemical formula: C36 H20 Fe N4
InChI: InChI=1S/C36H20N4.Fe/c1-3-25-27-15-19-31(37-27)35(23-11-7-5-8-12-23)33-21-17-29(39-33)26(4-2)30-18-22-34(40-30)36(24-13-9-6-10-14-24)32-20-16-28(25)38-32;/h1-2,5-22H;/q-2;+2/b27-25-,28-25-,29-26-,30-26-,35-31-,35-33-,36-32-,36-34-;
InChIKey: SKBPAIUSAREWAJ-JGERCFRHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C#CC1=C2C=CC3=[N]2[Fe]45n6c1ccc6C(=C7[N]4=C(C=C7)C(=C8N5C(=C3c9ccccc9)C=C8)C#C)c1ccccc1
CACTVS 3.385C#CC1=C2C=CC3=C(c4ccccc4)C5=NC(=C(C#C)c6ccc(n6[Fe][N]23)C(=C7C=CC1=N7)c8ccccc8)C=C5
CACTVS 3.385C#CC1=C2C=CC3=C(c4ccccc4)C5=NC(=C(C#C)c6ccc(n6[Fe][N@]23)C(=C7C=CC1=N7)c8ccccc8)C=C5
Name:5,15-Bisethynyl-10,20-diphenylporphyrin containing FE
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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