SEQ2FUN

BioLiP

PDB CCD ID: A1CT5
Number of entries in BioLiP: 1
Chemical formula: C15 H19 N3 O3 S
InChI: InChI=1S/C15H19N3O3S/c1-15(2,3)7-12(19)17-13(14(20)18-21)9-4-5-11-10(6-9)16-8-22-11/h4-6,8,13,21H,7H2,1-3H3,(H,17,19)(H,18,20)/t13-/m0/s1
InChIKey: BJEPPCMNJNEPNQ-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)CC(=O)N[CH](C(=O)NO)c1ccc2scnc2c1
OpenEye OEToolkits 3.1.0.0CC(C)(C)CC(=O)N[C@@H](c1ccc2c(c1)ncs2)C(=O)NO
ACDLabs 14.52CC(C)(C)CC(=O)NC(c1cc2ncsc2cc1)C(=O)NO
OpenEye OEToolkits 3.1.0.0CC(C)(C)CC(=O)NC(c1ccc2c(c1)ncs2)C(=O)NO
CACTVS 3.385CC(C)(C)CC(=O)N[C@H](C(=O)NO)c1ccc2scnc2c1
Name:N-[(1S)-1-(1,3-benzothiazol-5-yl)-2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide
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).