BioLiP

PDB

BioLiP

PDB CCD ID:

ET9

Number of entries in BioLiP:

Chemical formula:

C12 H18 N5 O12 P3

InChI:

InChI=1S/C12H18N5O12P3/c1-5-6(3-27-31(23,24)29-32(25,26)28-30(20,21)22)8(18)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)19/h4,6-8,18H,1-3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,13,15,16,19)/t6-,7-,8-/m0/s1

InChIKey:

YMBBDUCQYPKKJK-FXQIFTODSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C=C1C(CC(C1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)n2cnc3c2NC(=NC3=O)N
OpenEye OEToolkits 2.0.6	C=C1[C@H](C[C@@H]([C@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)n2cnc3c2NC(=NC3=O)N
CACTVS 3.385	NC1=NC(=O)c2ncn([CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C3=C)c2N1
CACTVS 3.385	NC1=NC(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C3=C)c2N1

Name:

[[(1R,3S,5S)-3-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-2-methylidene-5-oxidanyl-cyclopentyl]methoxy-oxidanyl-phosphory l] phosphono hydrogen phosphate;
Entecavir 5'-triphosphate

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).