BioLiP

PDB

BioLiP

PDB CCD ID:

3QE

Number of entries in BioLiP:

Chemical formula:

C12 H21 N5 O9 P2

InChI:

InChI=1S/C12H21N5O9P2/c13-12-15-10-9(11(18)16-12)14-7-17(10)5-8(26-2-4-28(22,23)24)6-25-1-3-27(19,20)21/h7-8H,1-6H2,(H2,19,20,21)(H2,22,23,24)(H3,13,15,16,18)/t8-/m1/s1

InChIKey:

KFMQQVHVLQIQPE-MRVPVSSYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1nc2c(n1C[C@H](COCCP(=O)(O)O)OCCP(=O)(O)O)N=C(NC2=O)N
OpenEye OEToolkits 1.7.6	c1nc2c(n1CC(COCCP(=O)(O)O)OCCP(=O)(O)O)N=C(NC2=O)N
CACTVS 3.385	NC1=Nc2n(C[CH](COCC[P](O)(O)=O)OCC[P](O)(O)=O)cnc2C(=O)N1
CACTVS 3.385	NC1=Nc2n(C[C@H](COCC[P](O)(O)=O)OCC[P](O)(O)=O)cnc2C(=O)N1
ACDLabs 12.01	O=P(O)(O)CCOCC(OCCP(=O)(O)O)Cn1c2N=C(NC(=O)c2nc1)N

Name:

{[(2R)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)propane-1,2-diyl]bis(oxyethane-2,1-diyl)}bis(phosphonic acid)

ZINC:

ZINC000095582836

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).