BioLiP

PDB

BioLiP

PDB CCD ID:

WFO

Number of entries in BioLiP:

Chemical formula:

C17 H16 N2 O3 S

InChI:

InChI=1S/C17H16N2O3S/c1-3-12(17(21)22)19-9-18-15-14(16(19)20)13(10(2)23-15)11-7-5-4-6-8-11/h4-9,12H,3H2,1-2H3,(H,21,22)/t12-/m1/s1

InChIKey:

LGPFPZPACCUANZ-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(C(=O)O)N1C=Nc2c(c(c(s2)C)c3ccccc3)C1=O
OpenEye OEToolkits 2.0.7	CC[C@@H](C(=O)O)N1C=Nc2c(c(c(s2)C)c3ccccc3)C1=O
CACTVS 3.385	CC[CH](N1C=Nc2sc(C)c(c3ccccc3)c2C1=O)C(O)=O
ACDLabs 12.01	O=C(O)C(CC)N1C=Nc2sc(C)c(c2C1=O)c1ccccc1
CACTVS 3.385	CC[C@@H](N1C=Nc2sc(C)c(c3ccccc3)c2C1=O)C(O)=O

Name:

(2R)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3(4H)-yl)butanoic acid

ZINC:

ZINC000000145958

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).