BioLiP

PDB

BioLiP

PDB CCD ID:

AI9

Number of entries in BioLiP:

Chemical formula:

C9 H15 N4 O9 P

InChI:

InChI=1S/C9H15N4O9P/c10-5-7(12-9(18)13-8(5)17)11-1-3(14)6(16)4(15)2-22-23(19,20)21/h1,3-4,6,14-16H,2,10H2,(H2,19,20,21)(H2,12,13,17,18)/b11-1+/t3-,4+,6-/m0/s1

InChIKey:

XKTZRTIKRCUGRX-ODDLNGBBSA-N

SMILES:

Software	SMILES
CACTVS 3.370	NC1=C(NC(=O)NC1=O)N=C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.6	C([C@H]([C@H]([C@H](/C=N/C1=C(C(=O)NC(=O)N1)N)O)O)O)OP(=O)(O)O
OpenEye OEToolkits 1.7.6	C(C(C(C(C=NC1=C(C(=O)NC(=O)N1)N)O)O)O)OP(=O)(O)O
ACDLabs 12.01	O=C1NC(/N=C/C(O)C(O)C(O)COP(=O)(O)O)=C(C(=O)N1)N
CACTVS 3.370	NC1=C(NC(=O)NC1=O)N=C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O

Name:

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

ZINC:

ZINC000098208940

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).