SEQ2FUN

BioLiP

PDB CCD ID: KP6
Number of entries in BioLiP: 12
Chemical formula: C8 H14 N2 O
InChI: InChI=1S/C8H14N2O/c1-6-8(4-5-11)7(2)10(3)9-6/h11H,4-5H2,1-3H3
InChIKey: QESMYIFDOLAREQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01OCCc1c(nn(c1C)C)C
CACTVS 3.385Cn1nc(C)c(CCO)c1C
OpenEye OEToolkits 1.9.2Cc1c(c(n(n1)C)C)CCO
Name:2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethanol
ZINC: ZINC000019090604

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).