BioLiP

PDB

BioLiP

PDB CCD ID:

FAX

Number of entries in BioLiP:

Chemical formula:

C11 H18 N5 O6 P

InChI:

InChI=1S/C11H18N5O6P/c12-10-9(15-5-17)11(14-4-13-10)16-7-1-6(8(18)2-7)3-22-23(19,20)21/h4-8,18H,1-3H2,(H,15,17)(H2,19,20,21)(H3,12,13,14,16)/t6-,7-,8+/m1/s1

InChIKey:

DELGOZVNUACBKX-PRJMDXOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1nc(c(c(n1)NC2CC(C(C2)O)COP(=O)(O)O)NC=O)N
CACTVS 3.370	Nc1ncnc(N[CH]2C[CH](O)[CH](CO[P](O)(O)=O)C2)c1NC=O
CACTVS 3.370	Nc1ncnc(N[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)C2)c1NC=O
OpenEye OEToolkits 1.7.6	c1nc(c(c(n1)N[C@@H]2C[C@@H]([C@H](C2)O)COP(=O)(O)O)NC=O)N
ACDLabs 12.01	O=P(O)(O)OCC2CC(Nc1ncnc(N)c1NC=O)CC2O

Name:

[(1R,2S,4R)-4-{[6-amino-5-(formylamino)pyrimidin-4-yl]amino}-2-hydroxycyclopentyl]methyl dihydrogen phosphate

ZINC:

ZINC000098208868

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).