BioLiP

PDB

BioLiP

PDB CCD ID:

BQW

Number of entries in BioLiP:

Chemical formula:

C9 H17 N5 O2 S

InChI:

InChI=1S/C9H17N5O2S/c1-4(12-8(10)11)7(16)14-9-13-6(3-17-9)5(2)15/h4,6,9,13H,3H2,1-2H3,(H,14,16)(H4,10,11,12)/t4-,6?,9?/m1/s1

InChIKey:

LAWADVQORXPDOH-VKJXWFFISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C(=O)NC1NC(CS1)C(=O)C)NC(=N)N
CACTVS 3.385	C[CH](NC(N)=N)C(=O)N[CH]1N[CH](CS1)C(C)=O
OpenEye OEToolkits 2.0.6	[H]/N=C(/N)\N[C@H](C)C(=O)NC1NC(CS1)C(=O)C
CACTVS 3.385	C[C@@H](NC(N)=N)C(=O)N[C@@H]1N[C@@H](CS1)C(C)=O

Name:

(2~{R})-2-carbamimidamido-~{N}-(4-ethanoyl-1,3-thiazolidin-2-yl)propanamide

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).