SEQ2FUN

BioLiP

PDB CCD ID: FMI
Number of entries in BioLiP: 3
Chemical formula: C34 H36 Fe N4 O5
InChI: InChI=1S/C34H38N4O5.Fe/c1-7-20-17(3)24-14-29-33(43)34(6,8-2)30(38-29)16-25-19(5)22(10-12-32(41)42)28(37-25)15-27-21(9-11-31(39)40)18(4)23(36-27)13-26(20)35-24;/h13-16H,7-12H2,1-6H3,(H4,35,36,37,38,39,40,41,42,43);/q;+4/p-2/t34-;/m1./s1
InChIKey: RRFOXEHBNIETRO-MDYNBEAQSA-L
SMILES:
SoftwareSMILES
CACTVS 3.341CCC1=C(C)C2=CC3=[N+]4C(=Cc5n6c(C=C7N8C(=CC1=[N+]2[Fe]468)C(=C7CCC(O)=O)C)c(CCC(O)=O)c5C)[C@@](C)(CC)C3=O
ACDLabs 10.04O=C(O)CCC=1C2=Cc4c(c(c3C=C8[N+]6=C(C=C7[N+]5=C(C=C(C=1C)N2[Fe]56n34)C(=C7C)CC)C(=O)C8(C)CC)C)CCC(=O)O
OpenEye OEToolkits 1.5.0CCC1=C(c2cc3[n+]4c(cc5c(c(c6n5[Fe]47[n+]2c1cc8n7c(c6)c(c8C)CCC(=O)O)CCC(=O)O)C)C(C3=O)(C)CC)C
OpenEye OEToolkits 1.5.0CCC1=C(c2cc3[n+]4c(cc5c(c(c6n5[Fe@@]47[n+]2c1cc8n7c(c6)c(c8C)CCC(=O)O)CCC(=O)O)C)[C@@](C3=O)(C)CC)C
CACTVS 3.341CCC1=C(C)C2=CC3=[N+]4C(=Cc5n6c(C=C7N8C(=CC1=[N+]2[Fe]468)C(=C7CCC(O)=O)C)c(CCC(O)=O)c5C)[C](C)(CC)C3=O
Name:FE-(4-MESOPORPHYRINONE)-R-ISOMER
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).