BioLiP

PDB

BioLiP

PDB CCD ID:

1XI

Number of entries in BioLiP:

Chemical formula:

C16 H21 N3 O3 S

InChI:

InChI=1S/C16H21N3O3S/c1-10(20)18-12-8-19-13(15(22)14(12)21)9-23-16(19)17-7-11-5-3-2-4-6-11/h2-6,12-15,21-22H,7-9H2,1H3,(H,18,20)/b17-16-/t12-,13+,14+,15+/m0/s1

InChIKey:

DWUFYAAHHCWFAW-OZFNUUMKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)N[C@H]1CN2[C@H](CSC2=NCc3ccccc3)[C@@H](O)[C@@H]1O
CACTVS 3.385	CC(=O)N[CH]1CN2[CH](CSC2=NCc3ccccc3)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7	CC(=O)NC1CN2C(CSC2=NCc3ccccc3)C(C1O)O
OpenEye OEToolkits 2.0.7	CC(=O)N[C@H]1CN\2[C@H](CS/C2=N\Cc3ccccc3)[C@H]([C@@H]1O)O

Name:

~{N}-[(3~{Z},6~{S},7~{R},8~{R},8~{a}~{S})-7,8-bis(oxidanyl)-3-(phenylmethyl)imino-1,5,6,7,8,8~{a}-hexahydro-[1,3]thiazolo[3,4-a]pyridin-6-yl]ethanamide

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).