BioLiP

PDB

BioLiP

PDB CCD ID:

A1H6Z

Number of entries in BioLiP:

Chemical formula:

C8 H11 N3 O2

InChI:

InChI=1S/C8H11N3O2/c9-6(8(12)13)3-5-1-2-7(10)11-4-5/h1-2,4,6H,3,9H2,(H2,10,11)(H,12,13)/t6-/m0/s1

InChIKey:

QYSLVOCACBAADU-LURJTMIESA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[C@@H](Cc1ccc(N)nc1)C(O)=O
OpenEye OEToolkits 2.0.7	c1cc(ncc1CC(C(=O)O)N)N
OpenEye OEToolkits 2.0.7	c1cc(ncc1C[C@@H](C(=O)O)N)N
CACTVS 3.385	N[CH](Cc1ccc(N)nc1)C(O)=O

Name:

(2~{S})-2-azanyl-3-(6-azanylpyridin-3-yl)propanal

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).