Chemical Components in the PDB

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ELF : Summary

Code

ELF

One-letter code

X

Molecule name

(2S)-2-azanyl-3-[(3S)-2-oxidanylidenepiperidin-3-yl]propanal

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-2-azanyl-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propanal

Formula

C8 H14 N2 O2

Formal charge

0

Molecular weight

170.209 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH](C[CH]1CCCNC1=O)C=O
SMILES OpenEye OEToolkits 2.0.7 C1CC(C(=O)NC1)CC(C=O)N
Canonical SMILES CACTVS 3.385 N[C@@H](C[C@@H]1CCCNC1=O)C=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C1C[C@H](C(=O)NC1)C[C@@H](C=O)N

IUPAC InChI

InChI=1S/C8H14N2O2/c9-7(5-11)4-6-2-1-3-10-8(6)12/h5-7H,1-4,9H2,(H,10,12)/t6-,7-/m0/s1

IUPAC InChI key

KTJNEPKTWSUXNN-BQBZGAKWSA-N

Is part of

EOC , H60 , H6L , H6F
ELF

wwPDB Information

Atom count

26 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-14

Last modified at

2020-05-22

Status

Released

Obsoleted

Not Assigned