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BioLiP Library

PDB CCD ID: HE6
Number of entries in BioLiP: 1
Chemical formula: C28 H24 Fe N4 O4
InChI: InChI=1S/C28H26N4O4.Fe/c1-11-13(3)19-8-21-15(5)25(27(33)34)23(31-21)10-24-26(28(35)36)16(6)22(32-24)9-20-14(4)12(2)18(30-20)7-17(11)29-19;/h7-10H,1-6H3,(H4,29,30,31,32,33,34,35,36);/q;+2/p-2/b17-7-,18-7-,19-8-,20-9-,21-8-,22-9-,23-10-,24-10-;
InChIKey: RFDMLTBFXDEWRD-ZTZLPJICSA-L
SMILES:
SoftwareSMILES
CACTVS 3.385CC1=C(C)C2=NC1=Cc3n4[Fe][N]5C(=C2)C(=C(C(O)=O)C5=CC6=NC(=Cc4c(C)c3C)C(=C6C(O)=O)C)C
OpenEye OEToolkits 2.0.7Cc1c(c2n3c1C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C(=O)O)C)C(=C(C7=C2)C)C(=O)O)C)C)C
CACTVS 3.385CC1=C(C)C2=NC1=Cc3n4[Fe][N@@]5C(=C2)C(=C(C(O)=O)C5=CC6=NC(=Cc4c(C)c3C)C(=C6C(O)=O)C)C
Name:6,7-DICARBOXYL-1,2,3,4,5,8-HEXAMETHYLHEMIN
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)(download the PDF file).
  • 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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