SEQ2FUN

BioLiP

PDB CCD ID: F1J
Number of entries in BioLiP: 1
Chemical formula: C14 H20 F N3 O S
InChI: InChI=1S/C14H20FN3OS/c15-12-3-1-11(2-4-12)9-18-7-5-16-13(10-18)14(19)17-6-8-20/h1-4,13,16,20H,5-10H2,(H,17,19)/t13-/m0/s1
InChIKey: CEXXKSSFAKABEN-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1CN2CCNC(C2)C(=O)NCCS)F
ACDLabs 10.04Fc1ccc(cc1)CN2CC(NCC2)C(=O)NCCS
OpenEye OEToolkits 1.5.0c1cc(ccc1C[N@@]2CCN[C@@H](C2)C(=O)NCCS)F
CACTVS 3.341Fc1ccc(CN2CCN[CH](C2)C(=O)NCCS)cc1
CACTVS 3.341Fc1ccc(CN2CCN[C@@H](C2)C(=O)NCCS)cc1
Name:(2S)-4-(4-fluorobenzyl)-N-(2-sulfanylethyl)piperazine-2-carboxamide;
4-(4-fluoro-benzyl)-piperazine-2-carboxylic acid(2-mercapto-ethyl)-amide
DrugBank: DB07736
ZINC: ZINC000039029987
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).