BioLiP

PDB

BioLiP

PDB CCD ID:

E1S

Number of entries in BioLiP:

Chemical formula:

C19 H22 N2 O4 S

InChI:

InChI=1S/C19H22N2O4S/c1-12-2-9-16(26-12)14-6-3-13(4-7-14)5-10-17(22)21-15(19(20)25)8-11-18(23)24/h2-4,6-7,9,15H,5,8,10-11H2,1H3,(H2,20,25)(H,21,22)(H,23,24)/t15-/m0/s1

InChIKey:

XNDAUZRSIAEAAR-HNNXBMFYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Cc1sc(cc1)c2ccc(CCC(=O)N[CH](CCC(O)=O)C(N)=O)cc2
OpenEye OEToolkits 1.7.2	Cc1ccc(s1)c2ccc(cc2)CCC(=O)N[C@@H](CCC(=O)O)C(=O)N
CACTVS 3.370	Cc1sc(cc1)c2ccc(CCC(=O)N[C@@H](CCC(O)=O)C(N)=O)cc2
OpenEye OEToolkits 1.7.2	Cc1ccc(s1)c2ccc(cc2)CCC(=O)NC(CCC(=O)O)C(=O)N
ACDLabs 12.01	O=C(O)CCC(C(=O)N)NC(=O)CCc2ccc(c1sc(cc1)C)cc2

Name:

N~2~-{3-[4-(5-methylthiophen-2-yl)phenyl]propanoyl}-L-alpha-glutamine

ZINC:

ZINC000087613123

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).