Chemical Components in the PDB

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OPY : Summary

Code

OPY

One-letter code

X

Molecule name

(3S)-4-oxo-4-piperidin-1-ylbutane-1,3-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2,4-diamino-1-(piperidin-1-yl)butan-1-one
OpenEye OEToolkits 1.7.0 (2S)-2,4-bis(azanyl)-1-piperidin-1-yl-butan-1-one

Formula

C9 H19 N3 O

Formal charge

0

Molecular weight

185.267 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1CCCCC1)C(N)CCN
SMILES CACTVS 3.370 NCC[CH](N)C(=O)N1CCCCC1
SMILES OpenEye OEToolkits 1.7.0 C1CCN(CC1)C(=O)C(CCN)N
Canonical SMILES CACTVS 3.370 NCC[C@H](N)C(=O)N1CCCCC1
Canonical SMILES OpenEye OEToolkits 1.7.0 C1CCN(CC1)C(=O)[C@H](CCN)N

IUPAC InChI

InChI=1S/C9H19N3O/c10-5-4-8(11)9(13)12-6-2-1-3-7-12/h8H,1-7,10-11H2/t8-/m0/s1

IUPAC InChI key

RKBKYSFKXFKBBM-QMMMGPOBSA-N
OPY

wwPDB Information

Atom count

32 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-05-17

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned