Chemical Components in the PDB

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2P6 : Summary

Code

2P6

One-letter code

X

Molecule name

(2S)-1-[1-(4-phenylbutanoyl)-L-prolyl]pyrrolidine-2-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-1-[1-(4-phenylbutanoyl)-L-prolyl]pyrrolidine-2-carbonitrile
OpenEye OEToolkits 1.7.6 (2S)-1-[(2S)-1-(4-phenylbutanoyl)pyrrolidin-2-yl]carbonylpyrrolidine-2-carbonitrile

Formula

C20 H25 N3 O2

Formal charge

0

Molecular weight

339.431 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1C(C#N)CCC1)C3N(C(=O)CCCc2ccccc2)CCC3
SMILES CACTVS 3.370 O=C(CCCc1ccccc1)N2CCC[CH]2C(=O)N3CCC[CH]3C#N
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CCCC(=O)N2CCCC2C(=O)N3CCCC3C#N
Canonical SMILES CACTVS 3.370 O=C(CCCc1ccccc1)N2CCC[C@H]2C(=O)N3CCC[C@H]3C#N
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CCCC(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C#N

IUPAC InChI

InChI=1S/C20H25N3O2/c21-15-17-10-5-13-22(17)20(25)18-11-6-14-23(18)19(24)12-4-9-16-7-2-1-3-8-16/h1-3,7-8,17-18H,4-6,9-14H2/t17-,18-/m0/s1

IUPAC InChI key

SPXFAUXQZWJGCJ-ROUUACIJSA-N
2P6

wwPDB Information

Atom count

50 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-03-15

Last modified at

2012-05-11

Status

Released

Obsoleted

Not Assigned