BioLiP

PDB

BioLiP

PDB CCD ID:

AD2

Number of entries in BioLiP:

Chemical formula:

C10 H15 N5 O9 P2

InChI:

InChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(24-26(19,20)21)6(23-7)2-22-25(16,17)18/h3-7H,1-2H2,(H2,11,12,13)(H2,16,17,18)(H2,19,20,21)/t5-,6+,7+/m0/s1

InChIKey:

GOZKRKUVKAXOEP-RRKCRQDMSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Nc1ncnc2n(cnc12)[CH]3C[CH](O[P](O)(O)=O)[CH](CO[P](O)(O)=O)O3
CACTVS 3.341	Nc1ncnc2n(cnc12)[C@H]3C[C@H](O[P](O)(O)=O)[C@@H](CO[P](O)(O)=O)O3
ACDLabs 10.04	O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3OP(=O)(O)O
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)O)OP(=O)(O)O)N
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)N

Name:

2'-DEOXY-ADENOSINE-3'-5'-DIPHOSPHATE

ChEMBL:

CHEMBL1230817

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).