SEQ2FUN

BioLiP

PDB CCD ID: VER
Number of entries in BioLiP: 4
Chemical formula: C30 H27 Fe N4 O3
InChI: InChI=1S/C30H28N4O3.Fe/c1-7-20-18(6)29-34-27(20)14-24-17(5)22(9-10-28(35)36)26(32-24)12-19-11-15(3)23(31-19)13-25-16(4)21(8-2)30(33-25)37-29;/h7-8,11-14H,1-2,9-10H2,3-6H3,(H2-,31,32,33,34,35,36);/q;+4/p-1/b19-12-,23-13-,24-14-,25-13-,26-12-,27-14-;
InChIKey: BSJYCJIPLWGQSG-DWJCAOJKSA-M
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1c2cc3[n+]4c([o+]c5c(c(c6n5[Fe]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8)C)C)C=C)C(=C3C=C)C
CACTVS 3.385CC1=CC2=[N@@+]3C1=Cc4n5c([O+]=C6C(=C(C=C)C7=[N@+]6[Fe@]35[N@@]8C(=C7)C(=C(CCC(O)=O)C8=C2)C)C)c(C=C)c4C
ACDLabs 14.52O=C(O)CCC1=C(C)C2=CC3=[N+]4C(=[O+]c5c(C=C)c(C)c6C=C7[N+]8=C(C=C1N2[Fe]84n65)C=C7C)C(C)=C3C=C
CACTVS 3.385CC1=CC2=[N+]3C1=Cc4n5c([O+]=C6C(=C(C=C)C7=[N+]6[Fe]35[N]8C(=C7)C(=C(CCC(O)=O)C8=C2)C)C)c(C=C)c4C
Name:IRON-OCTAETHYLPORPHYRIN;
VERDOHEME
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).