SEQ2FUN

BioLiP

PDB CCD ID: FDD
Number of entries in BioLiP: 2
Chemical formula: C32 H32 Fe N4 O4
InChI: InChI=1S/C32H34N4O4.Fe/c1-15-17(3)25-12-27-19(5)21(7-9-31(37)38)29(35-27)14-30-22(8-10-32(39)40)20(6)28(36-30)13-26-18(4)16(2)24(34-26)11-23(15)33-25;/h11-14H,7-10H2,1-6H3,(H4,33,34,35,36,37,38,39,40);/q;+7/p-2/b23-11-,24-11-,25-12-,26-13-,27-12-,28-13-,29-14-,30-14-;
InChIKey: FALMRKXKKOZWNG-YDTHOXGASA-L
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1c(c2cc3[n+]4c(cc5c(c(c6n5[Fe@@+3]47n2c1cc8[n+]7c(c6)C(=C8C)C)C)CCC(=O)O)C(=C3C)CCC(=O)O)C
CACTVS 3.370Cc1c(C)c2C=C3C(=C(CCC(O)=O)C4=[N@+]3[Fe@@+3]56n2c1C=C7C(=C(C)C(=[N@@+]57)C=C8[N@@]6C(=C4)C(=C8C)CCC(O)=O)C)C
ACDLabs 12.01O=C(O)CCC5=C(c4cc3C(=C(C2=Cc8c(c(c7cc1C(=C(C6=[n+]1[Fe+3]([n+]23)(n4C5=C6)n78)CCC(=O)O)C)C)C)C)C)C
CACTVS 3.370Cc1c(C)c2C=C3C(=C(CCC(O)=O)C4=[N+]3[Fe+3]56n2c1C=C7C(=C(C)C(=[N+]57)C=C8[N]6C(=C4)C(=C8C)CCC(O)=O)C)C
OpenEye OEToolkits 1.7.2Cc1c(c2cc3[n+]4c(cc5c(c(c6n5[Fe+3]47n2c1cc8[n+]7c(c6)C(=C8C)C)C)CCC(=O)O)C(=C3C)CCC(=O)O)C
Name:FE(III) 2,4-DIMETHYL DEUTEROPORPHYRIN IX
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).