SEQ2FUN

BioLiP

PDB CCD ID: SYP
Number of entries in BioLiP: 1
Chemical formula: C11 H19 N5 O S
InChI: InChI=1S/C11H19N5OS/c1-2-11(17)14-4-3-12-9-7-10(13-5-6-18)16-8-15-9/h7-8,18H,2-6H2,1H3,(H,14,17)(H2,12,13,15,16)
InChIKey: MXLYIGOSAJROJY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCC(=O)NCCNc1cc(NCCS)ncn1
ACDLabs 12.01O=C(NCCNc1ncnc(c1)NCCS)CC
OpenEye OEToolkits 1.7.0CCC(=O)NCCNc1cc(ncn1)NCCS
Name:N-[2-({6-[(2-sulfanylethyl)amino]pyrimidin-4-yl}amino)ethyl]propanamide
ZINC: ZINC000066166296
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).