BioLiP

PDB

BioLiP

PDB CCD ID:

A1JEL

Number of entries in BioLiP:

Chemical formula:

C13 H21 N3 O2 S

InChI:

InChI=1S/C13H21N3O2S/c17-10-1-6-16(7-10)8-12-15-11(9-19-12)13(18)2-4-14-5-3-13/h9-10,14,17-18H,1-8H2

InChIKey:

HKRDPRBIEVSRIY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[CH]1CCN(C1)Cc2scc(n2)C3(O)CCNCC3
OpenEye OEToolkits 2.0.7	c1c(nc(s1)CN2CCC(C2)O)C3(CCNCC3)O
OpenEye OEToolkits 2.0.7	c1c(nc(s1)CN2CC[C@H](C2)O)C3(CCNCC3)O
CACTVS 3.385	O[C@@H]1CCN(C1)Cc2scc(n2)C3(O)CCNCC3

Name:

4-[2-[[(3~{R})-3-oxidanylpyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol

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).