BioLiP

PDB

BioLiP

PDB CCD ID:

AGD

Number of entries in BioLiP:

Chemical formula:

C8 H10 N6 O3

InChI:

InChI=1S/C8H10N6O3/c9-3(7(16)17)1-14-2-11-4-5(14)12-8(10)13-6(4)15/h2-3H,1,9H2,(H,16,17)(H3,10,12,13,15)/t3-/m1/s1

InChIKey:

BYXRWAYRLQEIRT-GSVOUGTGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1nc2c(n1CC(C(=O)O)N)N=C(NC2=O)N
CACTVS 3.341	N[C@H](Cn1cnc2C(=O)NC(=Nc12)N)C(O)=O
OpenEye OEToolkits 1.5.0	c1nc2c(n1C[C@H](C(=O)O)N)N=C(NC2=O)N
CACTVS 3.341	N[CH](Cn1cnc2C(=O)NC(=Nc12)N)C(O)=O
ACDLabs 10.04	O=C(O)C(N)Cn1c2N=C(NC(=O)c2nc1)N

Name:

3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-D-alanine

ZINC:

ZINC000058631587

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).