BioLiP

PDB

BioLiP

PDB CCD ID:

4X7

Number of entries in BioLiP:

Chemical formula:

C10 H16 N5 O6 P

InChI:

InChI=1S/C10H16N5O6P/c11-10-13-8-7(9(17)14-10)12-5-15(8)3-6(4-16)21-1-2-22(18,19)20/h5-6,16H,1-4H2,(H2,18,19,20)(H3,11,13,14,17)/t6-/m0/s1

InChIKey:

CRTHRZMQPBKEQP-LURJTMIESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1nc2c(n1CC(CO)OCCP(=O)(O)O)N=C(NC2=O)N
OpenEye OEToolkits 1.9.2	c1nc2c(n1C[C@@H](CO)OCCP(=O)(O)O)N=C(NC2=O)N
CACTVS 3.385	NC1=Nc2n(C[C@@H](CO)OCC[P](O)(O)=O)cnc2C(=O)N1
ACDLabs 12.01	c12c(C(=O)NC(N)=N1)ncn2CC(OCCP(O)(O)=O)CO
CACTVS 3.385	NC1=Nc2n(C[CH](CO)OCC[P](O)(O)=O)cnc2C(=O)N1

Name:

(2-{[(2S)-1-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3-hydroxypropan-2-yl]oxy}ethyl)phosphonic acid

ChEMBL:

CHEMBL4583093

ZINC:

ZINC000263620320

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).