BioLiP

PDB

BioLiP

PDB CCD ID:

CDT

Number of entries in BioLiP:

Chemical formula:

C6 H12 N2 O3 S

InChI:

InChI=1S/C6H12N2O3S/c1-12-3-2-4(5(9)10)8-6(7)11/h4H,2-3H2,1H3,(H,9,10)(H3,7,8,11)/t4-/m1/s1

InChIKey:

DEWDMTSMCKXBNP-SCSAIBSYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(NC(C(=O)O)CCSC)N
OpenEye OEToolkits 1.5.0	CSCCC(C(=O)O)NC(=O)N
OpenEye OEToolkits 1.5.0	CSCC[C@H](C(=O)O)NC(=O)N
CACTVS 3.341	CSCC[C@@H](NC(N)=O)C(O)=O
CACTVS 3.341	CSCC[CH](NC(N)=O)C(O)=O

Name:

4-METHYLSULFANYL-2-UREIDO-BUTYRIC ACID;
N-CARBAMYL-D-METHIONINE

DrugBank:

DB03364

ZINC:

ZINC000002087309

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).