BioLiP

PDB

BioLiP

PDB CCD ID:

BIY

Number of entries in BioLiP:

Chemical formula:

C8 H11 N O4 S

InChI:

InChI=1S/C8H11NO4S/c1-8(2)5(7(12)13)9-3-4(14-8)6(10)11/h3,5,9H,1-2H3,(H,10,11)(H,12,13)/t5-/m0/s1

InChIKey:

VSZLPINYHQLOJH-YFKPBYRVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	CC1([C@@H](NC=C(S1)C(=O)O)C(=O)O)C
CACTVS 3.352	CC1(C)SC(=CN[C@H]1C(O)=O)C(O)=O
ACDLabs 10.04	O=C(O)C=1SC(C)(C)C(C(=O)O)NC=1
CACTVS 3.352	CC1(C)SC(=CN[CH]1C(O)=O)C(O)=O
OpenEye OEToolkits 1.6.1	CC1(C(NC=C(S1)C(=O)O)C(=O)O)C

Name:

(3S)-2,2-dimethyl-3,4-dihydro-2H-1,4-thiazine-3,6-dicarboxylic acid

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).