BioLiP

PDB

BioLiP

PDB CCD ID:

2AR

Number of entries in BioLiP:

Chemical formula:

C11 H16 N5 O5 P

InChI:

InChI=1S/C11H16N5O5P/c12-10-9-11(14-4-13-10)16(5-15-9)7-1-6(8(17)2-7)3-21-22(18,19)20/h4-8,17H,1-3H2,(H2,12,13,14)(H2,18,19,20)/t6-,7-,8+/m1/s1

InChIKey:

CPNSCNMQNFIEIV-PRJMDXOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)C3
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)C3CC(C(C3)O)COP(=O)(O)O)N
ACDLabs 10.04	O=P(O)(O)OCC3CC(n1c2ncnc(c2nc1)N)CC3O
CACTVS 3.341	Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)C3
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)[C@@H]3C[C@@H]([C@H](C3)O)COP(=O)(O)O)N

Name:

2'-DEOXYARISTEROMYCIN-5'-PHOSPHATE;
[ADENIN-9-YL-3-HYDROXY-CYCLOPENTAN-5-YL]-METHYL-5'-PHOSPHATE

ZINC:

ZINC000048015803

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).