SEQ2FUN

BioLiP

PDB CCD ID: A1BNR
Number of entries in BioLiP: 2
Chemical formula: C16 H19 N3 O2 S
InChI: InChI=1S/C16H19N3O2S/c20-14(17-11-6-2-1-3-7-11)10-22-16-18-13-9-5-4-8-12(13)15(21)19-16/h4-5,8-9,11H,1-3,6-7,10H2,(H,17,20)(H,18,19,21)
InChIKey: JRPDLGLCHZXWTQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1ccc2c(c1)C(=O)N=C(N2)SCC(=O)NC3CCCCC3
ACDLabs 14.52O=C1N=C(SCC(=O)NC2CCCCC2)Nc2ccccc21
CACTVS 3.385O=C(CSC1=NC(=O)c2ccccc2N1)NC3CCCCC3
Name:N-cyclohexyl-2-[(4-oxo-1,4-dihydroquinazolin-2-yl)sulfanyl]acetamide
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).