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BioLiP

PDB CCD ID: WPC
Number of entries in BioLiP: 2
Chemical formula: C32 H16 Fe N8
InChI: InChI=1S/C32H16N8.Fe/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;/h1-16H;/q-2;+4
InChIKey: OZJJLOPWWRQASN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N1=C5c%12c(C=4N=C8c%11ccccc%11C7=NC%10=[N+]6C(=Nc3n(c1c2ccccc23)[Fe]6([N+]=45)N78)c9ccccc9%10)cccc%12
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c3nc-4[n+]5c(nc6c7ccccc7c8n6[Fe]59n3c2nc-1[n+]9c(n8)-c2c1cccc2)-c1c4cccc1
CACTVS 3.370c1ccc2c(c1)C3=NC4=[N+]5C(=Nc6n7c(N=C8c9ccccc9C%10=[N+]8[Fe]57N3C2=N%10)c%11ccccc6%11)c%12ccccc4%12
CACTVS 3.370c1ccc2c(c1)C3=NC4=[N@@+]5C(=Nc6n7c(N=C8c9ccccc9C%10=[N@+]8[Fe]57N3C2=N%10)c%11ccccc6%11)c%12ccccc4%12
Name:[29H,31H-phthalocyaninato(2-)-kappa~4~N~29~,N~30~,N~31~,N~32~]iron;
Phthalocyanine 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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