BioLiP

PDB

BioLiP

PDB CCD ID:

XGR

Number of entries in BioLiP:

Chemical formula:

C12 H16 N5 O6 P

InChI:

InChI=1S/C12H16N5O6P/c13-12-15-10-9(11(19)16-12)14-5-17(10)7-2-1-6(8(18)3-7)4-23-24(20,21)22/h1-2,5-8,18H,3-4H2,(H2,20,21,22)(H3,13,15,16,19)/t6-,7-,8+/m1/s1

InChIKey:

FOPKVDVUUHAUSX-PRJMDXOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)C=C3
OpenEye OEToolkits 1.7.0	c1nc2c(n1C3CC(C(C=C3)COP(=O)(O)O)O)N=C(NC2=O)N
OpenEye OEToolkits 1.7.0	c1nc2c(n1[C@H]3C[C@@H]([C@H](C=C3)COP(=O)(O)O)O)N=C(NC2=O)N
CACTVS 3.352	NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)C=C3

Name:

[(1R,4S,6S)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-6-hydroxycyclohex-2-en-1-yl]methyl dihydrogen phosphate

ZINC:

ZINC000058638778

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).