BioLiP

PDB

BioLiP

PDB CCD ID:

BGM

Number of entries in BioLiP:

Chemical formula:

C10 H13 Br N5 O7 P

InChI:

InChI=1S/C10H13BrN5O7P/c11-9-13-6-7(14-10(12)15-8(6)18)16(9)5-1-3(17)4(23-5)2-22-24(19,20)21/h3-5,17H,1-2H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4+,5+/m0/s1

InChIKey:

KUFMHNJQBUZBPA-VPENINKCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1[C@@H]([C@H](O[C@H]1n2c3c(nc2Br)C(=O)NC(=N3)N)COP(=O)(O)O)O
CACTVS 3.385	NC1=Nc2n([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)c(Br)nc2C(=O)N1
CACTVS 3.385	NC1=Nc2n([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c(Br)nc2C(=O)N1
OpenEye OEToolkits 2.0.7	C1C(C(OC1n2c3c(nc2Br)C(=O)NC(=N3)N)COP(=O)(O)O)O
ACDLabs 12.01	O=P(O)(O)OCC1OC(CC1O)n1c(Br)nc2c1N=C(N)NC2=O

Name:

8-BROMO-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE

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).