BioLiP

PDB

BioLiP

PDB CCD ID:

6J7

Number of entries in BioLiP:

Chemical formula:

C10 H11 Br N5 O7 P

InChI:

InChI=1S/C10H11BrN5O7P/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(22-8)1-21-24(19,20)23-5/h2,4-5,8,17H,1H2,(H,19,20)(H3,12,14,15,18)/t2-,4-,5-,8-/m1/s1

InChIKey:

YUFCOOWNNHGGOD-UMMCILCDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	C1[C@@H]2[C@H]([C@H]([C@@H](O2)n3c4c(nc3Br)C(=O)NC(=N4)N)O)OP(=O)(O1)O
CACTVS 3.385	NC1=Nc2n([C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]4[C@H]3O)c(Br)nc2C(=O)N1
ACDLabs 12.01	Brc2nc1C(=O)NC(=Nc1n2C3C(O)C4C(O3)COP(O4)(=O)O)N
OpenEye OEToolkits 2.0.4	C1C2C(C(C(O2)n3c4c(nc3Br)C(=O)NC(=N4)N)O)OP(=O)(O1)O
CACTVS 3.385	NC1=Nc2n([CH]3O[CH]4CO[P](O)(=O)O[CH]4[CH]3O)c(Br)nc2C(=O)N1

Name:

2-amino-8-bromo-9-[(2R,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1,9-dihydro-6H-purin-6-one

ChEMBL:

CHEMBL1741141

ZINC:

ZINC000004654944

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).