SEQ2FUN

BioLiP

PDB CCD ID: F1K
Number of entries in BioLiP: 3
Chemical formula: C15 H22 F N3 O S
InChI: InChI=1S/C15H22FN3OS/c16-13-4-2-12(3-5-13)10-19-8-7-17-14(11-19)15(20)18-6-1-9-21/h2-5,14,17,21H,1,6-11H2,(H,18,20)/t14-/m0/s1
InChIKey: OYTFYWWLBPDTNS-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Fc1ccc(CN2CCN[CH](C2)C(=O)NCCCS)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1C[N@@]2CCN[C@@H](C2)C(=O)NCCCS)F
OpenEye OEToolkits 1.5.0c1cc(ccc1CN2CCNC(C2)C(=O)NCCCS)F
ACDLabs 10.04Fc1ccc(cc1)CN2CC(NCC2)C(=O)NCCCS
CACTVS 3.341Fc1ccc(CN2CCN[C@@H](C2)C(=O)NCCCS)cc1
Name:(2S)-4-(4-fluorobenzyl)-N-(3-sulfanylpropyl)piperazine-2-carboxamide;
4-(4-fluoro-benzyl)-piperazine-2-carboxylic acid(3-mercapto-propyl)-amide
DrugBank: DB07737
ZINC: ZINC000039029988
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).