SEQ2FUN

BioLiP

PDB CCD ID: A1CUQ
Number of entries in BioLiP: 1
Chemical formula: C11 H10 N2 S
InChI: InChI=1S/C11H10N2S/c12-11(14)9-4-3-5-10(8-9)13-6-1-2-7-13/h1-8H,(H2,12,14)
InChIKey: LKZUYCBQOPNMNQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1ccn(c1)c2cccc(c2)C(=S)N
ACDLabs 14.52NC(=S)c1cccc(c1)n1cccc1
CACTVS 3.385NC(=S)c1cccc(c1)n2cccc2
Name:3-(1H-pyrrol-1-yl)benzene-1-carbothioamide
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).