Chemical Components in the PDB

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IIV : Summary

Code

IIV

One-letter code

X

Molecule name

(2~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)butanediamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)butanediamide

Formula

C9 H12 Br N3 O3

Formal charge

0

Molecular weight

290.114 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)N[CH](CC(N)=O)C(=O)NCC#CBr
SMILES OpenEye OEToolkits 2.0.7 CC(=O)NC(CC(=O)N)C(=O)NCC#CBr
Canonical SMILES CACTVS 3.385 CC(=O)N[C@@H](CC(N)=O)C(=O)NCC#CBr
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)N[C@@H](CC(=O)N)C(=O)NCC#CBr

IUPAC InChI

InChI=1S/C9H12BrN3O3/c1-6(14)13-7(5-8(11)15)9(16)12-4-2-3-10/h7H,4-5H2,1H3,(H2,11,15)(H,12,16)(H,13,14)/t7-/m0/s1

IUPAC InChI key

JMTFRQZEUVQLRL-ZETCQYMHSA-N
IIV

wwPDB Information

Atom count

28 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-03-22

Last modified at

2022-11-18

Status

Released

Obsoleted

Not Assigned