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4S4 : Summary

Code

4S4

One-letter code

X

Molecule name

N-(4-{[(4,5-dibromo-1H-pyrrol-2-yl)carbonyl]amino}benzoyl)glycine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(4-{[(4,5-dibromo-1H-pyrrol-2-yl)carbonyl]amino}benzoyl)glycine
OpenEye OEToolkits 1.9.2 2-[[4-[[4,5-bis(bromanyl)-1H-pyrrol-2-yl]carbonylamino]phenyl]carbonylamino]ethanoic acid

Formula

C14 H11 Br2 N3 O4

Formal charge

0

Molecular weight

445.063 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(=O)(c1nc(c(c1)Br)Br)Nc2ccc(C(=O)NCC(O)=O)cc2
SMILES CACTVS 3.385 OC(=O)CNC(=O)c1ccc(NC(=O)c2[nH]c(Br)c(Br)c2)cc1
SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1C(=O)NCC(=O)O)NC(=O)c2cc(c([nH]2)Br)Br
Canonical SMILES CACTVS 3.385 OC(=O)CNC(=O)c1ccc(NC(=O)c2[nH]c(Br)c(Br)c2)cc1
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1C(=O)NCC(=O)O)NC(=O)c2cc(c([nH]2)Br)Br

IUPAC InChI

InChI=1S/C14H11Br2N3O4/c15-9-5-10(19-12(9)16)14(23)18-8-3-1-7(2-4-8)13(22)17-6-11(20)21/h1-5,19H,6H2,(H,17,22)(H,18,23)(H,20,21)

IUPAC InChI key

GVWXWAOQVXYEQC-UHFFFAOYSA-N
4S4

wwPDB Information

Atom count

34 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-05-19

Last modified at

2019-09-04

Status

Released

Obsoleted

Not Assigned