BioLiP

PDB

BioLiP

PDB CCD ID:

6W8

Number of entries in BioLiP:

Chemical formula:

C10 H15 N6 O5 P

InChI:

InChI=1S/C10H15N6O5P/c11-10-14-8-7(9(17)15-10)13-3-16(8)5-1-12-2-6(5)21-4-22(18,19)20/h3,5-6,12H,1-2,4H2,(H2,18,19,20)(H3,11,14,15,17)/t5-,6+/m1/s1

InChIKey:

LMOOKHOOULQCAZ-RITPCOANSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC1=Nc2n(cnc2C(=O)N1)[CH]3CNC[CH]3OC[P](O)(O)=O
CACTVS 3.385	NC1=Nc2n(cnc2C(=O)N1)[C@@H]3CNC[C@@H]3OC[P](O)(O)=O
OpenEye OEToolkits 2.0.5	c1nc2c(n1[C@@H]3CNC[C@@H]3OCP(=O)(O)O)N=C(NC2=O)N
OpenEye OEToolkits 2.0.5	c1nc2c(n1C3CNCC3OCP(=O)(O)O)N=C(NC2=O)N

Name:

[(3~{S},4~{R})-4-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)pyrrolidin-3-yl]oxymethylphosphonic acid;
[3S,4R]-(4-(Guanin-9-yl)pyrrolidin-3-yl)oxymethanephosphonic acid

ChEMBL:

CHEMBL4283940

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).