SEQ2FUN

BioLiP

PDB CCD ID: E1Z
Number of entries in BioLiP: 1
Chemical formula: C17 H22 N2 O3
InChI: InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m0/s1
InChIKey: RTKIYFITIVXBLE-LEJRBOCMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H](\C=C(C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C
CACTVS 3.385C[CH](C=C(C)C=CC(=O)NO)C(=O)c1ccc(cc1)N(C)C
OpenEye OEToolkits 1.7.6CC(C=C(C)C=CC(=O)NO)C(=O)c1ccc(cc1)N(C)C
OpenEye OEToolkits 1.7.6C[C@@H](/C=C(\C)/C=C/C(=O)NO)C(=O)c1ccc(cc1)N(C)C
Name:S-Trichostatin A
ChEMBL: CHEMBL164868
ZINC: ZINC000005579377
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).