SEQ2FUN

BioLiP

PDB CCD ID: A1AYC
Number of entries in BioLiP: 2
Chemical formula: C13 H19 N O S
InChI: InChI=1S/C13H19NOS/c1-13(2,3)11-7-6-10(16-11)12(15)14-8-4-5-9-14/h6-7H,4-5,8-9H2,1-3H3
InChIKey: NMXUYRLEYFWAEC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(c1ccc(s1)C(C)(C)C)N1CCCC1
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccc(s1)C(=O)N2CCCC2
CACTVS 3.385CC(C)(C)c1sc(cc1)C(=O)N2CCCC2
Name:(5-tert-butylthiophen-2-yl)(pyrrolidin-1-yl)methanone
ChEMBL: CHEMBL1573062
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).