Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

47D : Summary

Code

47D

One-letter code

X

Molecule name

{3-[(5-CHLORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL}ACETIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 {3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}acetic acid
OpenEye OEToolkits 1.5.0 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxo-pyrimidin-1-yl]ethanoic acid

Formula

C14 H10 Cl N3 O4 S

Formal charge

0

Molecular weight

351.765 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1C=CN(C(=O)N1Cc2nc3cc(Cl)ccc3s2)CC(=O)O
SMILES CACTVS 3.341 OC(=O)CN1C=CC(=O)N(Cc2sc3ccc(Cl)cc3n2)C1=O
SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1Cl)nc(s2)CN3C(=O)C=CN(C3=O)CC(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)CN1C=CC(=O)N(Cc2sc3ccc(Cl)cc3n2)C1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1Cl)nc(s2)CN3C(=O)C=CN(C3=O)CC(=O)O

IUPAC InChI

InChI=1S/C14H10ClN3O4S/c15-8-1-2-10-9(5-8)16-11(23-10)6-18-12(19)3-4-17(14(18)22)7-13(20)21/h1-5H,6-7H2,(H,20,21)

IUPAC InChI key

RQWICELTTDJODO-UHFFFAOYSA-N
47D

wwPDB Information

Atom count

33 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-04-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned