BioLiP

PDB

BioLiP

PDB CCD ID:

A1AKS

Number of entries in BioLiP:

Chemical formula:

C16 H14 N4 O4

InChI:

InChI=1S/C16H14N4O4/c21-16(22)13(9-1-2-11-12(7-9)24-6-5-23-11)20-15-10-3-4-17-14(10)18-8-19-15/h1-4,7-8,13H,5-6H2,(H,21,22)(H2,17,18,19,20)

InChIKey:

FHHVXLFEHODNRQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)[C@@H](Nc1ncnc2[nH]ccc12)c3ccc4OCCOc4c3
ACDLabs 12.01	O=C(O)C(Nc1ncnc2[NH]ccc21)c1ccc2OCCOc2c1
OpenEye OEToolkits 2.0.7	c1cc2c(cc1C(C(=O)O)Nc3c4cc[nH]c4ncn3)OCCO2
OpenEye OEToolkits 2.0.7	c1cc2c(cc1[C@@H](C(=O)O)Nc3c4cc[nH]c4ncn3)OCCO2
CACTVS 3.385	OC(=O)[CH](Nc1ncnc2[nH]ccc12)c3ccc4OCCOc4c3

Name:

(2R)-(2,3-dihydro-1,4-benzodioxin-6-yl)[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]acetic 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).