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BioLiP

PDB CCD ID: UFE
Number of entries in BioLiP: 1
Chemical formula: C40 H36 Fe N4 O16
InChI: InChI=1S/C40H38N4O16.Fe/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29;/h13-16H,1-12H2,(H10,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKey: UABKTZYUFZQVBH-RGGAHWMASA-L
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1=C2C(=C(C3=[N]2[Fe]45n6c1c(c(c6C=C7[N]4=C(C=C8N5C(=C3)C(=C8CCC(=O)O)CC(=O)O)C(=C7CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O
ACDLabs 12.01O=C(O)CCC1=C(C2=Cc4c(c(c3C=C5C(=C(C=6C=C8C(=C(C7=CC1=N2[Fe](n34)(N5=6)N78)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O
CACTVS 3.385OC(=O)CCC1=C(CC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(CCC(O)=O)c3CC(O)=O)C(=C8CCC(O)=O)CC(O)=O)c(CC(O)=O)c7CCC(O)=O
Name:Fe(III) Uroporphyrin
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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