BioLiP

PDB

BioLiP

PDB CCD ID:

S8E

Number of entries in BioLiP:

Chemical formula:

C9 H19 Br N5 O4 P

InChI:

InChI=1S/C9H19BrN5O4P/c1-3-12-20(18,13-5-4-10)19-7-8-6-11-9(14(8)2)15(16)17/h6,16-17H,3-5,7H2,1-2H3,(H2,12,13,18)/t20-/m1/s1

InChIKey:

GTMVCVDSEXJDHD-HXUWFJFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCNP(=O)(NCCBr)OCc1cnc(n1C)N(O)O
CACTVS 3.385	CCN[P](=O)(NCCBr)OCc1cnc(N(O)O)n1C
OpenEye OEToolkits 2.0.7	CCN[P@](=O)(NCCBr)OCc1cnc(n1C)N(O)O
CACTVS 3.385	CCN[P@](=O)(NCCBr)OCc1cnc(N(O)O)n1C

Name:

5-[[(2-bromoethylamino)-(ethylamino)phosphoryl]oxymethyl]-1-methyl-~{N},~{N}-bis(oxidanyl)imidazol-2-amine

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).