SEQ2FUN

BioLiP

PDB CCD ID: 0QV
Number of entries in BioLiP: 1
Chemical formula: C14 H16 N2 O S
InChI: InChI=1S/C14H16N2OS/c17-10-5-7-16(8-6-10)14(18)12-9-15-13-4-2-1-3-11(12)13/h1-4,9-10,15,17H,5-8H2
InChIKey: VTQVMVULAOZKHG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(c[nH]2)C(=S)N3CCC(CC3)O
CACTVS 3.370OC1CCN(CC1)C(=S)c2c[nH]c3ccccc23
ACDLabs 12.01S=C(c2c1ccccc1nc2)N3CCC(O)CC3
Name:(4-hydroxypiperidin-1-yl)(1H-indol-3-yl)methanethione
ChEMBL: CHEMBL2086792
ZINC: ZINC000072319613
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).