BioLiP

PDB

BioLiP

PDB CCD ID:

8AN

Number of entries in BioLiP:

Chemical formula:

C10 H15 N6 O6 P

InChI:

InChI=1S/C10H15N6O6P/c11-5-4(1-21-23(18,19)20)22-10(7(5)17)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1,11H2,(H2,12,13,14)(H2,18,19,20)/t4-,5-,7-,10-/m1/s1

InChIKey:

WIVGZDLLXCRANL-QYYRPYCUSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3N
CACTVS 3.341	N[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)N)O)N
CACTVS 3.341	N[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)N)O)N

Name:

3'-amino-3'-deoxyadenosine 5'-(dihydrogen phosphate)

ZINC:

ZINC000004097312

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).