BioLiP

PDB

BioLiP

PDB CCD ID:

A1IME

Number of entries in BioLiP:

Chemical formula:

C12 H13 N3 O3 S

InChI:

InChI=1S/C12H13N3O3S/c1-6-2-3-14-8-4-9(19-10(6)8)11(16)15-5-7(13)12(17)18/h2-4,7H,5,13H2,1H3,(H,15,16)(H,17,18)/t7-/m1/s1

InChIKey:

QRAZNSMFVGTRFM-SSDOTTSWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccnc2cc(sc12)C(=O)NC[CH](N)C(O)=O
OpenEye OEToolkits 2.0.7	Cc1ccnc2c1sc(c2)C(=O)NC[C@H](C(=O)O)N
CACTVS 3.385	Cc1ccnc2cc(sc12)C(=O)NC[C@@H](N)C(O)=O
OpenEye OEToolkits 2.0.7	Cc1ccnc2c1sc(c2)C(=O)NCC(C(=O)O)N

Name:

(2~{R})-2-azanyl-3-[(7-methylthieno[3,2-b]pyridin-2-yl)carbonylamino]propanoic acid

ChEMBL:

CHEMBL5804682

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).