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BioLiP

PDB CCD ID: S8E
Number of entries in BioLiP: 1
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCNP(=O)(NCCBr)OCc1cnc(n1C)N(O)O
CACTVS 3.385CCN[P](=O)(NCCBr)OCc1cnc(N(O)O)n1C
OpenEye OEToolkits 2.0.7CCN[P@](=O)(NCCBr)OCc1cnc(n1C)N(O)O
CACTVS 3.385CCN[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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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