BioLiP

PDB

BioLiP

PDB CCD ID:

22W

Number of entries in BioLiP:

Chemical formula:

C9 H12 N2 O2 S

InChI:

InChI=1S/C9H12N2O2S/c1-3-5(2)7(10)8-11-6(4-14)9(12)13-8/h5,7H,3,10H2,1-2H3/t5-,7-/m0/s1

InChIKey:

DSEPZXYWTJIYER-FSPLSTOPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CCC(C)C(C1=NC(=C=S)C(=O)O1)N
CACTVS 3.370	CC[CH](C)[CH](N)C1=NC(=C=S)C(=O)O1
OpenEye OEToolkits 1.7.6	CC[C@H](C)[C@@H](C1=NC(=C=S)C(=O)O1)N
ACDLabs 12.01	S=C=C1/N=C(OC1=O)C(N)C(C)CC
CACTVS 3.370	CC[C@H](C)[C@H](N)C1=NC(=C=S)C(=O)O1

Name:

2-[(1S,2S)-1-amino-2-methylbutyl]-4-(thioxomethylidene)-1,3-oxazol-5(4H)-one

ZINC:

ZINC000263620372

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).