BioLiP

PDB

BioLiP

PDB CCD ID:

5NB

Number of entries in BioLiP:

Chemical formula:

C10 H13 Br N6 O3

InChI:

InChI=1S/C10H13BrN6O3/c11-10-16-4-7(13)14-2-15-8(4)17(10)9-6(19)5(18)3(1-12)20-9/h2-3,5-6,9,18-19H,1,12H2,(H2,13,14,15)/t3-,5-,6-,9-/m1/s1

InChIKey:

WSWAKFOKHOTDLO-UUOKFMHZSA-N

SMILES:

Software	SMILES
CACTVS 3.370	NC[CH]1O[CH]([CH](O)[CH]1O)n2c(Br)nc3c(N)ncnc23
OpenEye OEToolkits 1.7.6	c1nc(c2c(n1)n(c(n2)Br)[C@H]3[C@@H]([C@@H]([C@H](O3)CN)O)O)N
ACDLabs 12.01	Brc2nc1c(ncnc1n2C3OC(C(O)C3O)CN)N
CACTVS 3.370	NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(Br)nc3c(N)ncnc23
OpenEye OEToolkits 1.7.6	c1nc(c2c(n1)n(c(n2)Br)C3C(C(C(O3)CN)O)O)N

Name:

5'-amino-8-bromo-5'-deoxyadenosine

ChEMBL:

CHEMBL5092710

ZINC:

ZINC000095920933

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).