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BioLiP

PDB CCD ID: HP5
Number of entries in BioLiP: 2
Chemical formula: C34 H32 Fe N4 O6
InChI: InChI=1S/C34H34N4O6.Fe/c1-7-21-16(2)26-14-31-34(20(6)44-43)19(5)27(38-31)12-24-17(3)22(8-10-32(39)40)29(36-24)15-30-23(9-11-33(41)42)18(4)25(37-30)13-28(21)35-26;/h7,12-15H,1,6,8-11H2,2-5H3,(H5,35,36,37,38,39,40,41,42,43);/q;+2/p-2/b24-12-,25-13-,26-14-,27-12-,28-13-,29-15?,30-15-,31-14-;
InChIKey: NXBKHEUPFTWXKQ-FPZTWHSASA-L
SMILES:
SoftwareSMILES
ACDLabs 12.01OOC(\c3c(c2C=C1C(=C(CCC(=O)O)C7=N1[Fe]46n2c3C=C5N4=C(C(=C5C)[C@H]=C)C=C8N6C(=C7)C(=C8C)CCC(O)=O)C)C)=C
CACTVS 3.385CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe][N]5C(=CC6=NC(=Cc4c(c3C)C(=C)OO)C(=C6C=C)C)C(=C(CCC(O)=O)C5=C2)C
CACTVS 3.385CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe][N@@]5C(=CC6=NC(=Cc4c(c3C)C(=C)OO)C(=C6C=C)C)C(=C(CCC(O)=O)C5=C2)C
OpenEye OEToolkits 2.0.5Cc1c2n3c(c1C(=C)OO)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C7=C2)C)CCC(=O)O)C=C)C
Name:Peroxidized Heme Form 2
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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