BioLiP

PDB

BioLiP

PDB CCD ID:

ZAD

Number of entries in BioLiP:

Chemical formula:

C8 H12 N5 O5 P

InChI:

InChI=1S/C8H12N5O5P/c9-7-6-8(11-3-10-7)13(4-12-6)1-5(14)2-18-19(15,16)17/h3-5,14H,1-2H2,(H2,9,10,11)(H2,15,16,17)/t5-/m0/s1

InChIKey:

IDXHXXLVPICOPG-YFKPBYRVSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Nc1ncnc2n(C[C@H](O)CO[P](O)(O)=O)cnc12
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)C[C@@H](COP(=O)(O)O)O)N
CACTVS 3.341	Nc1ncnc2n(C[CH](O)CO[P](O)(O)=O)cnc12
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)CC(COP(=O)(O)O)O)N
ACDLabs 10.04	O=P(O)(O)OCC(O)Cn1c2ncnc(c2nc1)N

Name:

(S)-1'-(2',3'-DIHYDROXYPROPYL)-ADENINE

ZINC:

ZINC000058649580

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).