Chemical Components in the PDB

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CKC : Summary

Code

CKC

One-letter code

X

Molecule name

(3S)-3,7-diaminoheptan-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-3,7-diaminoheptan-2-one
OpenEye OEToolkits 1.7.6 (3S)-3,7-bis(azanyl)heptan-2-one

Formula

C7 H16 N2 O

Formal charge

0

Molecular weight

144.215 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(C)C(N)CCCCN
SMILES CACTVS 3.385 CC(=O)[CH](N)CCCCN
SMILES OpenEye OEToolkits 1.7.6 CC(=O)C(CCCCN)N
Canonical SMILES CACTVS 3.385 CC(=O)[C@@H](N)CCCCN
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=O)[C@H](CCCCN)N

IUPAC InChI

InChI=1S/C7H16N2O/c1-6(10)7(9)4-2-3-5-8/h7H,2-5,8-9H2,1H3/t7-/m0/s1

IUPAC InChI key

FADKJNSSIWTVAI-ZETCQYMHSA-N
CKC

wwPDB Information

Atom count

26 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-09-15

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned