Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

JSI : Summary

Code

JSI

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(~{E})-2-[5-bromanyl-2-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)sulfanyl]phenyl]ethenyl]phosphonic acid

Formula

C14 H11 Br N3 O4 P S

Formal charge

0

Molecular weight

428.198 Da

SMILES

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

IUPAC 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+

IUPAC InChI key

MGDUXLLRMUSBMA-ONEGZZNKSA-N
JSI

wwPDB Information

Atom count

35 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-05-09

Last modified at

2023-05-12

Status

Released

Obsoleted

Not Assigned