Chemical Components in the PDB

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4N9 : Summary

Code

4N9

One-letter code

P

Molecule name

1-[(4-cyanobenzyl)carbamothioyl]-L-proline

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[(4-cyanobenzyl)carbamothioyl]-L-proline
OpenEye OEToolkits 1.9.2 (2S)-1-[(4-cyanophenyl)methylcarbamothioyl]pyrrolidine-2-carboxylic acid

Formula

C14 H15 N3 O2 S

Formal charge

0

Molecular weight

289.353 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(=O)(O)C2N(C(NCc1ccc(cc1)C#N)=S)CCC2
SMILES CACTVS 3.385 OC(=O)[CH]1CCCN1C(=S)NCc2ccc(cc2)C#N
SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1CNC(=S)N2CCCC2C(=O)O)C#N
Canonical SMILES CACTVS 3.385 OC(=O)[C@@H]1CCCN1C(=S)NCc2ccc(cc2)C#N
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1CNC(=S)N2CCC[C@H]2C(=O)O)C#N

IUPAC InChI

InChI=1S/C14H15N3O2S/c15-8-10-3-5-11(6-4-10)9-16-14(20)17-7-1-2-12(17)13(18)19/h3-6,12H,1-2,7,9H2,(H,16,20)(H,18,19)/t12-/m0/s1

IUPAC InChI key

JNEKVVJVCJLOEF-LBPRGKRZSA-N
4N9

wwPDB Information

Atom count

35 (20 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide COOH carboxy terminus

Type code

ATOMP

Is modified

Yes

Standard parent

PRO

Defined at

2015-04-20

Last modified at

2016-09-23

Status

Released

Obsoleted

Not Assigned