BioLiP

PDB

BioLiP

PDB CCD ID:

WYP

Number of entries in BioLiP:

Chemical formula:

C34 H20 Fe N4

InChI:

InChI=1S/C34H20N4.Fe/c1-2-26-27-17-19-31(37-27)33(22-9-5-3-6-10-22)29-15-13-24(35-29)21-25-14-16-30(36-25)34(23-11-7-4-8-12-23)32-20-18-28(26)38-32;/h1,3-21H;/q-2;+2/b24-21-,25-21-,27-26-,28-26-,33-29-,33-31-,34-30-,34-32-;

InChIKey:

REUZHWAQZCOEAH-GGYHVSAHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C#CC1=C2C=CC3=C(c4ccccc4)C5=NC(=Cc6ccc(n6[Fe][N@]23)C(=C7C=CC1=N7)c8ccccc8)C=C5
CACTVS 3.385	C#CC1=C2C=CC3=C(c4ccccc4)C5=NC(=Cc6ccc(n6[Fe][N]23)C(=C7C=CC1=N7)c8ccccc8)C=C5
OpenEye OEToolkits 2.0.6	C#CC1=C2C=CC3=C(C4=[N]5C(=Cc6ccc7n6[Fe]5(N23)[N]8=C1C=CC8=C7c9ccccc9)C=C4)c1ccccc1

Name:

5-Ethynyl-10,20-diphenylporphyrin containing FE

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).