SEQ2FUN

BioLiP

PDB CCD ID: 9MT
Number of entries in BioLiP: 3
Chemical formula: C18 H22 N2 O S
InChI: InChI=1S/C18H22N2OS/c1-4-5-7-15-13(2)20-17-9-8-14(21-3)12-16(17)18(15)22-11-6-10-19/h8-9,12H,4-7,11H2,1-3H3
InChIKey: UJFIVLIFWNFOIZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCc1c(C)nc2ccc(OC)cc2c1SCCC#N
OpenEye OEToolkits 1.9.2CCCCc1c(nc2ccc(cc2c1SCCC#N)OC)C
ACDLabs 12.01N#CCCSc1c2cc(OC)ccc2nc(c1CCCC)C
Name:3-(3-BUTYL-6-METHOXY-2-METHYL-QUINOLIN-4-YL)SULFANYLPROPANENITRILE
ChEMBL: CHEMBL2079453
ZINC: ZINC000002327661
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).