BioLiP

PDB

BioLiP

PDB CCD ID:

SMZ

Number of entries in BioLiP:

Chemical formula:

C7 H15 N3 O2 S

InChI:

InChI=1S/C7H15N3O2S/c1-13-7(9)10-4-2-3-5(8)6(11)12/h5H,2-4,8H2,1H3,(H2,9,10)(H,11,12)/t5-/m0/s1

InChIKey:

NGVMVBQRKZPFLB-YFKPBYRVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	[H]/N=C(/NCCC[C@@H](C(=O)O)N)\SC
CACTVS 3.341	CSC(=N)NCCC[CH](N)C(O)=O
CACTVS 3.341	CSC(=N)NCCC[C@H](N)C(O)=O
ACDLabs 10.04	O=C(O)C(N)CCCNC(=[N@H])SC
OpenEye OEToolkits 1.5.0	[H]N=C(NCCCC(C(=O)O)N)SC

Name:

N~5~-[(E)-imino(methylsulfanyl)methyl]-L-ornithine;
S-methyl-L-thiocitrulline

ChEMBL:

CHEMBL106516

ZINC:

ZINC000006019622

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).