BioLiP

PDB

BioLiP

PDB CCD ID:

ZD2

Number of entries in BioLiP:

Chemical formula:

C9 H11 N5 O3

InChI:

InChI=1S/C9H11N5O3/c10-7-6-8(12-3-11-7)14(4-13-6)2-1-5(15)9(16)17/h3-5,15H,1-2H2,(H,16,17)(H2,10,11,12)/t5-/m0/s1

InChIKey:

NWPWVFAEENVVJM-YFKPBYRVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1ncnc2n(CC[CH](O)C(O)=O)cnc12
CACTVS 3.385	Nc1ncnc2n(CC[C@H](O)C(O)=O)cnc12
OpenEye OEToolkits 2.0.6	c1nc(c2c(n1)n(cn2)CCC(C(=O)O)O)N
OpenEye OEToolkits 2.0.6	c1nc(c2c(n1)n(cn2)CC[C@@H](C(=O)O)O)N
ACDLabs 12.01	O=C(O)C(CCn2c1ncnc(c1nc2)N)O

Name:

(2S)-4-(6-amino-9H-purin-9-yl)-2-hydroxybutanoic acid

ZINC:

ZINC000015203321

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).