Chemical Components in the PDB

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OKP : Summary

Code

OKP

One-letter code

X

Molecule name

{5-[(3-aminopropyl)amino]pentyl}boronic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 {5-[(3-aminopropyl)amino]pentyl}boronic acid
OpenEye OEToolkits 2.0.7 5-(3-azanylpropylamino)pentylboronic acid

Formula

C8 H21 B N2 O2

Formal charge

0

Molecular weight

188.076 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(B(O)O)CCCCNCCCN
SMILES CACTVS 3.385 NCCCNCCCCCB(O)O
SMILES OpenEye OEToolkits 2.0.7 B(CCCCCNCCCN)(O)O
Canonical SMILES CACTVS 3.385 NCCCNCCCCCB(O)O
Canonical SMILES OpenEye OEToolkits 2.0.7 B(CCCCCNCCCN)(O)O

IUPAC InChI

InChI=1S/C8H21BN2O2/c10-6-4-8-11-7-3-1-2-5-9(12)13/h11-13H,1-8,10H2

IUPAC InChI key

WPADTVBHZOIAHR-UHFFFAOYSA-N
OKP

wwPDB Information

Atom count

34 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-26

Last modified at

2019-09-13

Status

Released

Obsoleted

Not Assigned