BioLiP

PDB

BioLiP

PDB CCD ID:

66G

Number of entries in BioLiP:

Chemical formula:

C8 H10 N2 O3 S

InChI:

InChI=1S/C8H10N2O3S/c11-7-5(8(12)14)10-6(13-7)4-2-1-3-9-4/h4,9,12,14H,1-3H2/b8-5-/t4-/m0/s1

InChIKey:

YYQJJGSCHHSVAN-MOZAQFHVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	C1CC(NC1)C2=NC(=C(O)S)C(=O)O2
CACTVS 3.352	OC(/S)=C1/N=C(OC1=O)[C@@H]2CCCN2
ACDLabs 10.04	O=C1OC(=N\C1=C(/S)O)C2NCCC2
CACTVS 3.352	OC(S)=C1N=C(OC1=O)[CH]2CCCN2
OpenEye OEToolkits 1.6.1	C1C[C@H](NC1)C2=N/C(=C(/O)\S)/C(=O)O2

Name:

(4Z)-4-[hydroxy(sulfanyl)methylidene]-2-[(2S)-pyrrolidin-2-yl]-1,3-oxazol-5(4H)-one

ZINC:

ZINC000103528802

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).