SEQ2FUN

BioLiP

PDB CCD ID: A1BJZ
Number of entries in BioLiP: 2
Chemical formula: C11 H13 N3 O
InChI: InChI=1S/C11H13N3O/c1-7(3-4-15)10-9-5-8(2)14-11(9)13-6-12-10/h5-6,15H,1,3-4H2,2H3,(H,12,13,14)
InChIKey: JCVNBIAIOPLKDD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1[nH]c2ncnc(C(=C)CCO)c2c1
ACDLabs 14.52C=C(CCO)c1ncnc2[NH]c(C)cc12
OpenEye OEToolkits 3.1.0.0Cc1cc2c(ncnc2[nH]1)C(=C)CCO
Name:3-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-3-en-1-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).