BioLiP

PDB

BioLiP

PDB CCD ID:

XGU

Number of entries in BioLiP:

Chemical formula:

C11 H16 N5 O7 P

InChI:

InChI=1S/C11H16N5O7P/c12-11-14-9-8(10(18)15-11)13-4-16(9)7-2-1-5(17)6(23-7)3-22-24(19,20)21/h4-7,17H,1-3H2,(H2,19,20,21)(H3,12,14,15,18)/t5-,6+,7+/m0/s1

InChIKey:

AHHGXXBXJPSOJX-RRKCRQDMSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C2NC(=Nc1n(cnc12)C3OC(C(O)CC3)COP(=O)(O)O)N
OpenEye OEToolkits 1.5.0	c1nc2c(n1[C@H]3CC[C@@H]([C@H](O3)COP(=O)(O)O)O)N=C(NC2=O)N
CACTVS 3.341	NC1=Nc2n(cnc2C(=O)N1)[CH]3CC[CH](O)[CH](CO[P](O)(O)=O)O3
OpenEye OEToolkits 1.5.0	c1nc2c(n1C3CCC(C(O3)COP(=O)(O)O)O)N=C(NC2=O)N
CACTVS 3.341	NC1=Nc2n(cnc2C(=O)N1)[C@H]3CC[C@H](O)[C@@H](CO[P](O)(O)=O)O3

Name:

2-AMINO-9-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-HEXOPYRANOSYL)-1,9-DIHYDRO-6H-PURIN-6-ONE;
2',3'-DI-DEOXY-BETA-D-GLUCOPYRANOSYL GUANINE

ZINC:

ZINC000058638779

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).