Chemical Components in the PDB

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B3K : Summary

Code

B3K

One-letter code

K

Molecule name

(3S)-3,7-DIAMINOHEPTANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (3S)-3,7-diaminoheptanoic acid
OpenEye OEToolkits 1.5.0 (3S)-3,7-diaminoheptanoic acid

Formula

C7 H16 N2 O2

Formal charge

0

Molecular weight

160.214 Da

SMILES

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

IUPAC InChI

InChI=1S/C7H16N2O2/c8-4-2-1-3-6(9)5-7(10)11/h6H,1-5,8-9H2,(H,10,11)/t6-/m0/s1

IUPAC InChI key

PJDINCOFOROBQW-LURJTMIESA-N
B3K

wwPDB Information

Atom count

27 (11 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

LYS

Defined at

2007-02-28

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned