SEQ2FUN

BioLiP

PDB CCD ID: H57
Number of entries in BioLiP: 4
Chemical formula: C18 H26 Fe N2 O2
InChI: InChI=1S/C13H21N2O2.C5H5.Fe/c1-9-12(16)13(17)11(15-9)6-7-14-8-10-4-2-3-5-10;1-2-4-5-3-1;/h2-5,9,11-17H,6-8H2,1H3;1-5H;/t9-,11-,12+,13-;;/m0../s1
InChIKey: ZWSGRBUXVKPKCO-IMFJELSCSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01[Fe](C1C=CC=C1)C2C=CC(=C2)CNCCC3NC(C(O)C3O)C
CACTVS 3.385C[CH]1N[CH](CCNCC2=C[CH]([Fe]C3C=CC=C3)C=C2)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6CC1C(C(C(N1)CCNCC2=CC(C=C2)[Fe]C3C=CC=C3)O)O
CACTVS 3.385C[C@@H]1N[C@@H](CCNCC2=C[C@H]([Fe]C3C=CC=C3)C=C2)[C@H](O)[C@@H]1O
Name:(3alpha)-[({2-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methylpyrrolidin-2-yl]ethyl}amino)methyl]ferrocene;
(2S,3S,4R,5S)-2-[N-(methylferrocene)]aminoethyl-5-methylpyrrolidine-3,4-diol
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).