BioLiP

PDB

BioLiP

PDB CCD ID:

TS0

Number of entries in BioLiP:

Chemical formula:

C14 H23 N4 O11 P

InChI:

InChI=1S/C14H23N4O11P/c19-6-8(21)10(22)7(20)5-18-11-9(12(23)16-13(24)15-11)17(14(18)25)3-1-2-4-29-30(26,27)28/h7-8,10,19-22H,1-6H2,(H2,26,27,28)(H2,15,16,23,24)/t7-,8+,10+/m0/s1

InChIKey:

VBXZSBKAJFXURR-QXFUBDJGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C(CCOP(=O)(O)O)CN1C2=C(NC(=O)NC2=O)N(C1=O)C[C@@H]([C@H]([C@@H](CO)O)O)O
CACTVS 3.341	OC[CH](O)[CH](O)[CH](O)CN1C(=O)N(CCCCO[P](O)(O)=O)C2=C1NC(=O)NC2=O
CACTVS 3.341	OC[C@@H](O)[C@H](O)[C@@H](O)CN1C(=O)N(CCCCO[P](O)(O)=O)C2=C1NC(=O)NC2=O
ACDLabs 10.04	O=C1C2=C(NC(=O)N1)N(C(=O)N2CCCCOP(=O)(O)O)CC(O)C(O)C(O)CO
OpenEye OEToolkits 1.5.0	C(CCOP(=O)(O)O)CN1C2=C(NC(=O)NC2=O)N(C1=O)CC(C(C(CO)O)O)O

Name:

4-{2,6,8-TRIOXO-9-[(2S,3R,4R)-2,3,4,5-TETRAHYDROXYPENTYL]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}BUTYL DIHYDROGEN PHOSPHATE

DrugBank:

DB02711

ZINC:

ZINC000012501635

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).