BioLiP

PDB

BioLiP

PDB CCD ID:

A1ILR

Number of entries in BioLiP:

Chemical formula:

C8 H12 N2 O3 S

InChI:

InChI=1S/C8H12N2O3S/c9-5(8(12)13)4-10-7(11)6-2-1-3-14-6/h1-2,5,14H,3-4,9H2,(H,10,11)(H,12,13)/t5-/m1/s1

InChIKey:

LLJIKQBQQAOIEI-RXMQYKEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1C=CC(=S1)C(=O)NCC(C(=O)O)N
OpenEye OEToolkits 2.0.7	C1C=CC(=S1)C(=O)NC[C@H](C(=O)O)N
CACTVS 3.385	N[CH](CNC(=O)C1=[SH]CC=C1)C(O)=O
CACTVS 3.385	N[C@H](CNC(=O)C1=[SH]CC=C1)C(O)=O

Name:

(2~{R})-2-azanyl-3-(2~{H}-thiophen-5-ylcarbonylamino)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).