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BioLiP

PDB CCD ID: HKL
Number of entries in BioLiP: 3
Chemical formula: C34 H34 Fe N4 O3
InChI: InChI=1S/C34H35N4O3.Fe/c1-8-20-16(3)24-13-26-18(5)22(10-11-31(40)41-7)33(37-26)23-12-30(39)32-19(6)27(38-34(23)32)15-29-21(9-2)17(4)25(36-29)14-28(20)35-24;/h8,13-15,18,22H,1,9-12H2,2-7H3,(H-,35,36,37,38,39);/q-1;+2/p-1/t18-,22-;/m0./s1
InChIKey: IHBXBEKUKOKKKZ-COBSGTNCSA-M
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC1=C(C2=Cc3c(c(c4n3[Fe]56[N]2=C1C=C7N5C8=C(CC(=O)C8=C7C)C9=[N]6C(=C4)[C@H]([C@@H]9CCC(=O)OC)C)C)C=C)C
OpenEye OEToolkits 2.0.7CCC1=C(C2=Cc3c(c(c4n3[Fe]56[N]2=C1C=C7N5C8=C(CC(=O)C8=C7C)C9=[N]6C(=C4)C(C9CCC(=O)OC)C)C)C=C)C
CACTVS 3.385CCC1=C(C)C2=Cc3n4[Fe][N@@]5C(=CC1=N2)C(=C6C(=O)CC(=C56)C7=NC(=Cc4c(C)c3C=C)[C@@H](C)[C@@H]7CCC(=O)OC)C
CACTVS 3.385CCC1=C(C)C2=Cc3n4[Fe][N]5C(=CC1=N2)C(=C6C(=O)CC(=C56)C7=NC(=Cc4c(C)c3C=C)[CH](C)[CH]7CCC(=O)OC)C
Name:Fe(III) pyropheophorbide-a methyl ester
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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