BioLiP

PDB

BioLiP

PDB CCD ID:

3L4

Number of entries in BioLiP:

Chemical formula:

C12 H20 N6 O8 P2

InChI:

InChI=1S/C12H20N6O8P2/c13-12-15-10-9(11(19)16-12)14-7-18(10)2-1-17(4-6-27(20,21)22)3-5-26-8-28(23,24)25/h4,6-7H,1-3,5,8H2,(H2,20,21,22)(H2,23,24,25)(H3,13,15,16,19)/b6-4+

InChIKey:

HGNAMUIMUCHWJL-GQCTYLIASA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC1=Nc2n(CCN(CCOC[P](O)(O)=O)C=C[P](O)(O)=O)cnc2C(=O)N1
CACTVS 3.385	NC1=Nc2n(CCN(CCOC[P](O)(O)=O)/C=C/[P](O)(O)=O)cnc2C(=O)N1
ACDLabs 12.01	O=P(O)(O)/C=C/N(CCOCP(=O)(O)O)CCn1c2N=C(NC(=O)c2nc1)N
OpenEye OEToolkits 1.7.6	c1nc2c(n1CCN(CCOCP(=O)(O)O)/C=C/P(=O)(O)O)N=C(NC2=O)N
OpenEye OEToolkits 1.7.6	c1nc2c(n1CCN(CCOCP(=O)(O)O)C=CP(=O)(O)O)N=C(NC2=O)N

Name:

[(2-{[2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl][(E)-2-phosphonoethenyl]amino}ethoxy)methyl]phosphonic acid

ZINC:

ZINC000263620508

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).