BioLiP

PDB

BioLiP

PDB CCD ID:

9YP

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)14-6-17(10)3-8(5-26-7-28(22,23)24)4-25-1-2-27(19,20)21/h6,8H,1-5,7H2,(H2,19,20,21)(H2,22,23,24)(H3,13,15,16,18)/t8-/m1/s1

InChIKey:

VTOAZXSSULBZBZ-MRVPVSSYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1nc2c(n1CC(COCCP(=O)(O)O)COCP(=O)(O)O)N=C(NC2=O)N
OpenEye OEToolkits 2.0.7	c1nc2c(n1C[C@H](COCCP(=O)(O)O)COCP(=O)(O)O)N=C(NC2=O)N
CACTVS 3.385	NC1=Nc2n(C[C@H](COCC[P](O)(O)=O)COC[P](O)(O)=O)cnc2C(=O)N1
CACTVS 3.385	NC1=Nc2n(C[CH](COCC[P](O)(O)=O)COC[P](O)(O)=O)cnc2C(=O)N1
ACDLabs 12.01	O=P(O)(O)CCOCC(COCP(=O)(O)O)Cn1cnc2c1N=C(N)NC2=O

Name:

{[(2R)-2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methyl]-3-(2-phosphonoethoxy)propoxy]methyl}phosphonic acid

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).