BioLiP

PDB

BioLiP

PDB CCD ID:

TZB

Number of entries in BioLiP:

Chemical formula:

C7 H10 N2 O2 S

InChI:

InChI=1S/C7H10N2O2S/c1-2-4(8)6-9-5(3-12-6)7(10)11/h2,5H,3,8H2,1H3,(H,10,11)/b4-2-/t5-/m1/s1

InChIKey:

FDEYZMSECWCRCN-DWFCDSDJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C\C=C(\C1=N[C@H](CS1)C(=O)O)/N
CACTVS 3.341	CC=C(N)C1=N[CH](CS1)C(O)=O
OpenEye OEToolkits 1.5.0	CC=C(C1=NC(CS1)C(=O)O)N
CACTVS 3.341	C\C=C(/N)C1=N[C@H](CS1)C(O)=O
ACDLabs 10.04	O=C(O)C1N=C(SC1)C(\N)=C\C

Name:

(4S)-2-[(1E)-1-AMINOPROP-1-ENYL]-4,5-DIHYDRO-1,3-THIAZOLE-4-CARBOXYLIC ACID

DrugBank:

DB02940

ZINC:

ZINC000100032679

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).