SEQ2FUN

BioLiP

PDB CCD ID: A1BAW
Number of entries in BioLiP: 1
Chemical formula: C13 H18 N4 O S
InChI: InChI=1S/C13H18N4OS/c1-9-6-14-11-10(9)12(17-8-16-11)15-7-13(18)2-4-19-5-3-13/h6,8,18H,2-5,7H2,1H3,(H2,14,15,16,17)
InChIKey: ZOIHENVMYMLRBA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1c[nH]c2c1c(ncn2)NCC3(CCSCC3)O
CACTVS 3.385Cc1c[nH]c2ncnc(NCC3(O)CCSCC3)c12
ACDLabs 14.52OC1(CNc2ncnc3[NH]cc(C)c32)CCSCC1
Name:4-{[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}thian-4-ol
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).