Chemical Components in the PDB

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T9P : Summary

Code

T9P

One-letter code

X

Molecule name

N~2~-acetyl-N~1~-prop-2-en-1-yl-L-aspartamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N~2~-acetyl-N~1~-prop-2-en-1-yl-L-aspartamide
OpenEye OEToolkits 2.0.7 (2~{S})-2-acetamido-~{N}-prop-2-enyl-butanediamide

Formula

C9 H15 N3 O3

Formal charge

0

Molecular weight

213.234 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(C(CC(N)=O)C(NC\C=C)=O)C(C)=O
SMILES CACTVS 3.385 CC(=O)N[CH](CC(N)=O)C(=O)NCC=C
SMILES OpenEye OEToolkits 2.0.7 CC(=O)NC(CC(=O)N)C(=O)NCC=C
Canonical SMILES CACTVS 3.385 CC(=O)N[C@@H](CC(N)=O)C(=O)NCC=C
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)N[C@@H](CC(=O)N)C(=O)NCC=C

IUPAC InChI

InChI=1S/C9H15N3O3/c1-3-4-11-9(15)7(5-8(10)14)12-6(2)13/h3,7H,1,4-5H2,2H3,(H2,10,14)(H,11,15)(H,12,13)/t7-/m0/s1

IUPAC InChI key

SLTSADPWEPQRIY-ZETCQYMHSA-N
T9P

wwPDB Information

Atom count

30 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-18

Last modified at

2020-04-10

Status

Released

Obsoleted

Not Assigned