BioLiP

PDB

BioLiP

PDB CCD ID:

HGL

Number of entries in BioLiP:

Chemical formula:

C9 H12 N6 O3

InChI:

InChI=1S/C9H12N6O3/c10-4(8(17)18)1-2-15-3-12-5-6(15)13-9(11)14-7(5)16/h3-4H,1-2,10H2,(H,17,18)(H3,11,13,14,16)/t4-/m0/s1

InChIKey:

GDUSYGWHRRYUNO-BYPYZUCNSA-N

SMILES:

Software	SMILES
CACTVS 3.341	N[C@@H](CCn1cnc2C(=O)NC(=Nc12)N)C(O)=O
OpenEye OEToolkits 1.5.0	c1nc2c(n1CCC(C(=O)O)N)N=C(NC2=O)N
OpenEye OEToolkits 1.5.0	c1nc2c(n1CC[C@@H](C(=O)O)N)N=C(NC2=O)N
CACTVS 3.341	N[CH](CCn1cnc2C(=O)NC(=Nc12)N)C(O)=O
ACDLabs 10.04	O=C(O)C(N)CCn1c2N=C(NC(=O)c2nc1)N

Name:

(2S)-2-amino-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)butanoic 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).