BioLiP

PDB

BioLiP

PDB CCD ID:

J1N

Number of entries in BioLiP:

Chemical formula:

C17 H17 N3 O3 S

InChI:

InChI=1S/C17H17N3O3S/c1-2-12-13(10-6-4-3-5-7-10)14-15(18-9-19-16(14)24-12)20-11(8-21)17(22)23/h3-7,9,11,21H,2,8H2,1H3,(H,22,23)(H,18,19,20)/t11-/m1/s1

InChIKey:

GHVRRAAYQDILFM-LLVKDONJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCc1c(c2c(ncnc2s1)NC(CO)C(=O)O)c3ccccc3
CACTVS 3.385	CCc1sc2ncnc(N[CH](CO)C(O)=O)c2c1c3ccccc3
CACTVS 3.385	CCc1sc2ncnc(N[C@H](CO)C(O)=O)c2c1c3ccccc3

Name:

2-[(6-ethyl-5-phenyl-thieno[2,3-d]pyrimidin-4-yl)amino]-3-oxidanyl-propanoic 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).