BioLiP

PDB

BioLiP

PDB CCD ID:

JSI

Number of entries in BioLiP:

Chemical formula:

C14 H11 Br N3 O4 P S

InChI:

InChI=1S/C14H11BrN3O4PS/c15-9-1-2-10(8(5-9)3-4-23(20,21)22)24-11-6-16-13-12(11)17-7-18-14(13)19/h1-7,16H,(H,17,18,19)(H2,20,21,22)/b4-3+

InChIKey:

MGDUXLLRMUSBMA-ONEGZZNKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1Br)/C=C/P(=O)(O)O)Sc2c[nH]c3c2N=CNC3=O
CACTVS 3.385	O[P](O)(=O)\C=C\c1cc(Br)ccc1Sc2c[nH]c3C(=O)NC=Nc23
OpenEye OEToolkits 2.0.7	c1cc(c(cc1Br)C=CP(=O)(O)O)Sc2c[nH]c3c2N=CNC3=O
CACTVS 3.385	O[P](O)(=O)C=Cc1cc(Br)ccc1Sc2c[nH]c3C(=O)NC=Nc23

Name:

[(~{E})-2-[5-bromanyl-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).