BioLiP

PDB

BioLiP

PDB CCD ID:

RL5

Number of entries in BioLiP:

Chemical formula:

C12 H15 N5 O3 S

InChI:

InChI=1S/C12H15N5O3S/c1-2-13-12-15-5-9(21-12)10(18)14-3-4-17-6-8(11(19)20)16-7-17/h5-7H,2-4H2,1H3,(H,13,15)(H,14,18)(H,19,20)

InChIKey:

XUTVGWPXCMPLPZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCNc1ncc(s1)C(=O)NCCn2cc(nc2)C(=O)O
CACTVS 3.385	CCNc1sc(cn1)C(=O)NCCn2cnc(c2)C(O)=O
ACDLabs 12.01	CCNc1ncc(s1)C(=O)NCCn1cc(nc1)C(=O)O

Name:

1-(2-{[2-(ethylamino)-1,3-thiazole-5-carbonyl]amino}ethyl)-1H-imidazole-4-carboxylic acid

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).