BioLiP

PDB

BioLiP

PDB CCD ID:

MFO

Number of entries in BioLiP:

Chemical formula:

C22 H23 N6 O8 P

InChI:

InChI=1S/C22H23N6O8P/c1-11(29)27(14-7-6-12-4-2-3-5-13(12)8-14)22-24-18-19(25-21(23)26-20(18)31)28(22)17-9-15(30)16(36-17)10-35-37(32,33)34/h2-8,15-17,30H,9-10H2,1H3,(H2,32,33,34)(H3,23,25,26,31)/t15-,16+,17+/m0/s1

InChIKey:

AEEKNUIQRYLODW-GVDBMIGSSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	CC(=O)N(c1ccc2ccccc2c1)c3nc4c(n3C5CC(C(O5)COP(=O)(O)O)O)NC(=NC4=O)N
CACTVS 3.385	CC(=O)N(c1ccc2ccccc2c1)c3nc4C(=O)N=C(N)Nc4n3[C@H]5C[C@H](O)[C@@H](CO[P](O)(O)=O)O5
CACTVS 3.385	CC(=O)N(c1ccc2ccccc2c1)c3nc4C(=O)N=C(N)Nc4n3[CH]5C[CH](O)[CH](CO[P](O)(O)=O)O5
OpenEye OEToolkits 2.0.5	CC(=O)N(c1ccc2ccccc2c1)c3nc4c(n3[C@H]5C[C@@H]([C@H](O5)COP(=O)(O)O)O)NC(=NC4=O)N

Name:

[(2~{R},3~{S},5~{R})-5-[2-azanyl-8-[ethanoyl(naphthalen-2-yl)amino]-6-oxidanylidene-3~{H}-purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

ZINC:

ZINC000584905623

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).