Chemical Components in the PDB

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CER : Summary

Code

CER

One-letter code

X

Molecule name

(2S, 3R)-3-HYDROXY-4-OXO-7,10-TRANS,TRANS-DODECADIENAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (3S,7E,10E)-3-hydroxy-4-oxododeca-7,10-dienamide
OpenEye OEToolkits 1.5.0 (3S,7E,10E)-3-hydroxy-4-oxo-dodeca-7,10-dienamide

Formula

C12 H19 N O3

Formal charge

0

Molecular weight

225.284 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N)CC(O)C(=O)CC/C=C/C/C=C/C
SMILES CACTVS 3.341 CC=CCC=CCCC(=O)[CH](O)CC(N)=O
SMILES OpenEye OEToolkits 1.5.0 CC=CCC=CCCC(=O)C(CC(=O)N)O
Canonical SMILES CACTVS 3.341 C/C=C/C/C=C/CCC(=O)[C@@H](O)CC(N)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C\C=C\C\C=C\CCC(=O)[C@H](CC(=O)N)O

IUPAC InChI

InChI=1S/C12H19NO3/c1-2-3-4-5-6-7-8-10(14)11(15)9-12(13)16/h2-3,5-6,11,15H,4,7-9H2,1H3,(H2,13,16)/b3-2+,6-5+/t11-/m0/s1

IUPAC InChI key

QEPYZBPOTYDXNA-FECJWDPASA-N
CER

wwPDB Information

Atom count

35 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned