BioLiP

PDB

BioLiP

PDB CCD ID:

ILK

Number of entries in BioLiP:

Chemical formula:

C9 H13 N2 O8 P Se

InChI:

InChI=1S/C9H13N2O8PSe/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(21-8)3-19-20(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

InChIKey:

QLPCUUUELDONBL-XVFCMESISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1=CN(C(=O)NC1=O)C2C(C(C([Se]2)COP(=O)(O)O)O)O
CACTVS 3.385	O[CH]1[CH](O)[CH]([Se][CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 2.0.7	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H]([Se]2)COP(=O)(O)O)O)O
CACTVS 3.385	O[C@H]1[C@@H](O)[C@@H]([Se][C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O

Name:

[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)selenolan-2-yl]methyl dihydrogen phosphate

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).