SEQ2FUN

BioLiP

PDB CCD ID: IT5
Number of entries in BioLiP: 1
Chemical formula: C13 H14 N2 S2
InChI: InChI=1S/C13H14N2S2/c14-10-13(11-4-2-1-3-5-11)6-8-15(9-7-13)12(16)17/h1-5H,6-9H2,(H,16,17)
InChIKey: GPPHSVWKEUXGQQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01S=C(S)N2CCC(C#N)(c1ccccc1)CC2
CACTVS 3.370SC(=S)N1CCC(CC1)(C#N)c2ccccc2
OpenEye OEToolkits 1.7.0c1ccc(cc1)C2(CCN(CC2)C(=S)S)C#N
Name:4-cyano-4-phenylpiperidine-1-carbodithioic acid
ChEMBL: CHEMBL2027833
ZINC: ZINC000084596169
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).