Chemical Components in the PDB

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C66 : Summary

Code

C66

One-letter code

X

Molecule name

2-AMINOETHYLLYSINE-CARBONYLMETHYLENE-CYTOSINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N~2~-(2-aminoethyl)-N~2~-[(4-amino-2-oxopyrimidin-1(2H)-yl)acetyl]-D-lysine
OpenEye OEToolkits 1.5.0 (2R)-6-amino-2-[2-aminoethyl-[2-(4-amino-2-oxo-pyrimidin-1-yl)ethanoyl]amino]hexanoic acid

Formula

C14 H24 N6 O4

Formal charge

0

Molecular weight

340.378 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1N=C(C=CN1CC(=O)N(C(C(=O)O)CCCCN)CCN)N
SMILES CACTVS 3.341 NCCCC[CH](N(CCN)C(=O)CN1C=CC(=NC1=O)N)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C1=CN(C(=O)N=C1N)CC(=O)N(CCN)C(CCCCN)C(=O)O
Canonical SMILES CACTVS 3.341 NCCCC[C@@H](N(CCN)C(=O)CN1C=CC(=NC1=O)N)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1=CN(C(=O)N=C1N)CC(=O)N(CCN)[C@H](CCCCN)C(=O)O

IUPAC InChI

InChI=1S/C14H24N6O4/c15-5-2-1-3-10(13(22)23)20(8-6-16)12(21)9-19-7-4-11(17)18-14(19)24/h4,7,10H,1-3,5-6,8-9,15-16H2,(H,22,23)(H2,17,18,24)/t10-/m1/s1

IUPAC InChI key

VSVRCXCSVDYVFE-SNVBAGLBSA-N
C66

wwPDB Information

Atom count

48 (24 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

UNK

Defined at

2003-02-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned