SEQ2FUN

BioLiP

PDB CCD ID: 39U
Number of entries in BioLiP: 1
Chemical formula: C9 H13 N3 O S
InChI: InChI=1S/C9H13N3OS/c1-9(2)3-5-6(7(13)11-4-9)14-8(10)12-5/h3-4H2,1-2H3,(H2,10,12)(H,11,13)
InChIKey: KRPZAWRISMXVDQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1NCC(Cc2nc(sc12)N)(C)C
OpenEye OEToolkits 1.9.2CC1(Cc2c(sc(n2)N)C(=O)NC1)C
CACTVS 3.385CC1(C)CNC(=O)c2sc(N)nc2C1
Name:2-amino-7,7-dimethyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepin-4-one
ChEMBL: CHEMBL3356579
ZINC: ZINC000000261915
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).