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BioLiP

PDB CCD ID: 2FH
Number of entries in BioLiP: 2
Chemical formula: C40 H36 Fe N4 O4
InChI: InChI=1S/C40H38N4O4.Fe/c1-7-26-21(3)30-18-32-23(5)28(14-16-36(45)46)39(43-32)38(25-12-10-9-11-13-25)40-29(15-17-37(47)48)24(6)33(44-40)20-35-27(8-2)22(4)31(42-35)19-34(26)41-30;/h7-13,18-20H,1-2,14-17H2,3-6H3,(H4,41,42,43,44,45,46,47,48);/q;+4/p-2/b30-18-,31-19-,32-18-,33-20-,34-19-,35-20-,39-38-,40-38-;
InChIKey: RHCCVTLDOSIQDM-NULOGZTHSA-L
SMILES:
SoftwareSMILES
CACTVS 3.341Cc1c(CCC(O)=O)c2n3c1C=C4C(=C(C)C5=[N+]4[Fe@@]36N7C(=CC8=[N+]6C(=C2c9ccccc9)C(=C8C)CCC(O)=O)C(=C(C=C)C7=C5)C)C=C
ACDLabs 10.04O=C(O)CCC=1C=8[N+]4=C(C=1C)C=C5C(=C(\C=C)C6=CC9=[N+]3C(=Cc2c(c(c(n2[Fe]34N56)C=8c7ccccc7)CCC(=O)O)C)C(\C=C)=C9C)C
CACTVS 3.341Cc1c(CCC(O)=O)c2n3c1C=C4C(=C(C)C5=[N+]4[Fe]36N7C(=CC8=[N+]6C(=C2c9ccccc9)C(=C8C)CCC(O)=O)C(=C(C=C)C7=C5)C)C=C
OpenEye OEToolkits 1.5.0Cc1c2cc3[n+]4c(cc5c(c(c6n5[Fe]47n2c(c1CCC(=O)O)c(c8[n+]7c(c6)C(=C8CCC(=O)O)C)c9ccccc9)C)C=C)C(=C3C=C)C
Name:2-PHENYLHEME
DrugBank: DB03906
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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