Chemical Components in the PDB

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9NK : Summary

Code

9NK

One-letter code

X

Molecule name

(2~{R})-1-[(2~{S})-2-(phenylmethyl)-3-sulfanyl-propanoyl]piperidine-2-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{R})-1-[(2~{S})-2-(phenylmethyl)-3-sulfanyl-propanoyl]piperidine-2-carboxylic acid

Formula

C16 H21 N O3 S

Formal charge

0

Molecular weight

307.408 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)[CH]1CCCCN1C(=O)[CH](CS)Cc2ccccc2
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)CC(CS)C(=O)N2CCCCC2C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@H]1CCCCN1C(=O)[C@@H](CS)Cc2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C[C@H](CS)C(=O)N2CCCC[C@@H]2C(=O)O

IUPAC InChI

InChI=1S/C16H21NO3S/c18-15(17-9-5-4-8-14(17)16(19)20)13(11-21)10-12-6-2-1-3-7-12/h1-3,6-7,13-14,21H,4-5,8-11H2,(H,19,20)/t13-,14-/m1/s1

IUPAC InChI key

BUVJKPXAJVVXFT-ZIAGYGMSSA-N
9NK

wwPDB Information

Atom count

42 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-06-09

Last modified at

2018-06-15

Status

Released

Obsoleted

Not Assigned