BioLiP

PDB

BioLiP

PDB CCD ID:

CCW

Number of entries in BioLiP:

Chemical formula:

C8 H17 N3 O4 S

InChI:

InChI=1S/C8H17N3O4S/c1-16(14,15)5-7(10)11-4-2-3-6(9)8(12)13/h6H,2-5,9H2,1H3,(H2,10,11)(H,12,13)/t6-/m0/s1

InChIKey:

ABSOUQYCCCLTCI-LURJTMIESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CS(=O)(=O)CC(=NCCCC(C(=O)O)N)N
OpenEye OEToolkits 1.7.6	CS(=O)(=O)C/C(=N\CCC[C@@H](C(=O)O)N)/N
ACDLabs 12.01	O=S(=O)(CC(=N/CCCC(C(=O)O)N)\N)C
CACTVS 3.385	C[S](=O)(=O)CC(N)=NCCC[C@H](N)C(O)=O
CACTVS 3.385	C[S](=O)(=O)CC(N)=NCCC[CH](N)C(O)=O

Name:

(S)-2-Amino-5-(2-(methylsulfonyl)acetimidamido)pentanoic acid

ZINC:

ZINC000231429006

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).