BioLiP

PDB

BioLiP

PDB CCD ID:

DEA

Number of entries in BioLiP:

Chemical formula:

C9 H11 N5 O4

InChI:

InChI=1S/C9H11N5O4/c10-7-5-8(12-2-11-7)14(3-13-5)1-4(15)6(16)9(17)18/h2-4,6,15-16H,1H2,(H,17,18)(H2,10,11,12)/t4-,6-/m1/s1

InChIKey:

LIEMBEWXEZJEEZ-INEUFUBQSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Nc1ncnc2n(C[C@@H](O)[C@@H](O)C(O)=O)cnc12
ACDLabs 10.04	O=C(O)C(O)C(O)Cn1c2ncnc(c2nc1)N
CACTVS 3.341	Nc1ncnc2n(C[CH](O)[CH](O)C(O)=O)cnc12
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)CC(C(C(=O)O)O)O)N
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)C[C@H]([C@H](C(=O)O)O)O)N

Name:

D-ERITADENINE

ChEMBL:

CHEMBL1095280

DrugBank:

DB03769

ZINC:

ZINC000002047002

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).