BioLiP

PDB

BioLiP

PDB CCD ID:

XAD

Number of entries in BioLiP:

Chemical formula:

C11 H16 N5 O6 P

InChI:

InChI=1S/C11H16N5O6P/c12-10-9-11(14-4-13-10)16(5-15-9)8-2-1-6(17)7(22-8)3-21-23(18,19)20/h4-8,17H,1-3H2,(H2,12,13,14)(H2,18,19,20)/t6-,7+,8+/m0/s1

InChIKey:

NNMDAQXJNWKVBU-XLPZGREQSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Nc1ncnc2n(cnc12)[C@H]3CC[C@H](O)[C@@H](CO[P](O)(O)=O)O3
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)C3CCC(C(O3)COP(=O)(O)O)O)N
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)[C@H]3CC[C@@H]([C@H](O3)COP(=O)(O)O)O)N
CACTVS 3.341	Nc1ncnc2n(cnc12)[CH]3CC[CH](O)[CH](CO[P](O)(O)=O)O3
ACDLabs 10.04	O=P(O)(O)OCC3OC(n1cnc2c(ncnc12)N)CCC3O

Name:

9-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-HEXOPYRANOSYL)-9H-PURIN-6-AMINE;
2',3'-DI-DEOXY-BETA-D-GLUCOPYRANOSYL ADENINE

ZINC:

ZINC000058650765

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).