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BioLiP

PDB CCD ID: 1FH
Number of entries in BioLiP: 2
Chemical formula: C40 H38 Fe N4 O4
InChI: InChI=1S/C40H40N4O4.Fe/c1-7-26-24(6)39-38(25-12-10-9-11-13-25)40-27(8-2)21(3)32(43-40)18-30-22(4)28(14-16-36(45)46)34(41-30)20-35-29(15-17-37(47)48)23(5)31(42-35)19-33(26)44-39;/h7-13,18-20,24,26H,1-2,14-17H2,3-6H3,(H4,41,42,43,44,45,46,47,48);/q;+4/p-2
InChIKey: QYZKGXFDXHPSJI-UHFFFAOYSA-L
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H]1[C@H](C=C)C2=Cc3n4[Fe++][N@@]5C(=CC6=NC(=Cc4c(CCC(O)=O)c3C)C(=C6C)CCC(O)=O)C(=C(C=C)C5=C(c7ccccc7)C1=N2)C
CACTVS 3.385C[CH]1[CH](C=C)C2=Cc3n4[Fe++][N]5C(=CC6=NC(=Cc4c(CCC(O)=O)c3C)C(=C6C)CCC(O)=O)C(=C(C=C)C5=C(c7ccccc7)C1=N2)C
OpenEye OEToolkits 2.0.7Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe+2]36[N]7=C(C(C(C7=C2)C=C)C)C(=C8N6C(=C5)C(=C8C=C)C)c9ccccc9)C)CCC(=O)O
Name:12-PHENYLHEME
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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