BioLiP

PDB

BioLiP

PDB CCD ID:

HJL

Number of entries in BioLiP:

Chemical formula:

C9 H18 N5 O8 P

InChI:

InChI=1S/C9H18N5O8P/c10-5-7(13-9(11)14-8(5)18)12-1-3(15)6(17)4(16)2-22-23(19,20)21/h3-4,6,15-17H,1-2,10H2,(H2,19,20,21)(H4,11,12,13,14,18)/t3-,4+,6-/m0/s1

InChIKey:

ACIVVGBVOVHFPQ-RPDRRWSUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C(C(C(C(COP(=O)(O)O)O)O)O)NC1=C(C(=O)N=C(N1)N)N
CACTVS 3.385	NC1=NC(=O)C(=C(NC[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)N1)N
OpenEye OEToolkits 2.0.7	C([C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC1=C(C(=O)N=C(N1)N)N
CACTVS 3.385	NC1=NC(=O)C(=C(NC[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)N1)N

Name:

[(2~{R},3~{S},4~{S})-5-[[2,5-bis(azanyl)-6-oxidanylidene-1~{H}-pyrimidin-4-yl]amino]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate

ZINC:

ZINC000059299127

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).