BioLiP

PDB

BioLiP

PDB CCD ID:

W99

Number of entries in BioLiP:

Chemical formula:

C18 H21 N3 O3 S

InChI:

InChI=1S/C18H21N3O3S/c1-11-5-12(2)8-21(7-11)17(22)14-9-25-18(20-14)19-13-3-4-15-16(6-13)24-10-23-15/h3-4,6,9,11-12H,5,7-8,10H2,1-2H3,(H,19,20)/t11-,12+

InChIKey:

UBMOUBBRNPNZPM-TXEJJXNPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1CC(CN(C1)C(=O)c2csc(n2)Nc3ccc4c(c3)OCO4)C
CACTVS 3.385	C[C@@H]1C[C@H](C)CN(C1)C(=O)c2csc(Nc3ccc4OCOc4c3)n2
CACTVS 3.385	C[CH]1C[CH](C)CN(C1)C(=O)c2csc(Nc3ccc4OCOc4c3)n2
OpenEye OEToolkits 2.0.7	C[C@@H]1C[C@@H](CN(C1)C(=O)c2csc(n2)Nc3ccc4c(c3)OCO4)C

Name:

[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone

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).