BioLiP

PDB

BioLiP

PDB CCD ID:

JU9

Number of entries in BioLiP:

Chemical formula:

C15 H14 N3 O5 P S

InChI:

InChI=1S/C15H14N3O5PS/c1-23-10-3-2-9(4-5-24(20,21)22)11(6-10)25-12-7-16-14-13(12)17-8-18-15(14)19/h2-8,16H,1H3,(H,17,18,19)(H2,20,21,22)/b5-4+

InChIKey:

KJWNOOLCCNIVMI-SNAWJCMRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc(c(c1)Sc2c[nH]c3c2N=CNC3=O)C=CP(=O)(O)O
OpenEye OEToolkits 2.0.7	COc1ccc(c(c1)Sc2c[nH]c3c2N=CNC3=O)/C=C/P(=O)(O)O
CACTVS 3.385	COc1ccc(C=C[P](O)(O)=O)c(Sc2c[nH]c3C(=O)NC=Nc23)c1
CACTVS 3.385	COc1ccc(/C=C/[P](O)(O)=O)c(Sc2c[nH]c3C(=O)NC=Nc23)c1

Name:

[(~{E})-2-[4-methoxy-2-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)sulfanyl]phenyl]ethenyl]phosphonic acid

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).