Chemical Components in the PDB

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CWL : Summary

Code

CWL

One-letter code

X

Molecule name

(3R)-3-[(1R)-1-azanylethyl]nonanedioic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (3~{R})-3-[(1~{R})-1-azanylethyl]nonanedioic acid

Formula

C11 H21 N O4

Formal charge

0

Molecular weight

231.289 Da

SMILES

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

IUPAC InChI

InChI=1S/C11H21NO4/c1-8(12)9(7-11(15)16)5-3-2-4-6-10(13)14/h8-9H,2-7,12H2,1H3,(H,13,14)(H,15,16)/t8-,9-/m1/s1

IUPAC InChI key

NHQUUILSXUJSSP-RKDXNWHRSA-N
CWL

wwPDB Information

Atom count

37 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-24

Last modified at

2020-02-21

Status

Released

Obsoleted

Not Assigned