BioLiP

PDB

BioLiP

PDB CCD ID:

A1ILT

Number of entries in BioLiP:

Chemical formula:

C12 H12 Br F N2 O3 S

InChI:

InChI=1S/C12H12BrFN2O3S/c13-6-1-2-7(14)5-3-9(20-10(5)6)11(17)16-4-8(15)12(18)19/h1-2,8,20H,3-4,15H2,(H,16,17)(H,18,19)/t8-/m1/s1

InChIKey:

JJQWSFTXAIAWHD-MRVPVSSYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c2c(c1F)CC(=S2)C(=O)NCC(C(=O)O)N)Br
CACTVS 3.385	N[CH](CNC(=O)C1=[SH]c2c(Br)ccc(F)c2C1)C(O)=O
OpenEye OEToolkits 2.0.7	c1cc(c2c(c1F)CC(=S2)C(=O)NC[C@H](C(=O)O)N)Br
CACTVS 3.385	N[C@H](CNC(=O)C1=[SH]c2c(Br)ccc(F)c2C1)C(O)=O

Name:

(2~{R})-2-azanyl-3-[(7-bromanyl-4-fluoranyl-3~{H}-1-benzothiophen-2-yl)carbonylamino]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).