Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

B03 : Summary

Code

B03

One-letter code

X

Molecule name

D-phenylalanyl-N-(pyridin-2-ylmethyl)-L-prolinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 D-phenylalanyl-N-(pyridin-2-ylmethyl)-L-prolinamide
OpenEye OEToolkits 1.7.2 (2S)-1-[(2R)-2-azanyl-3-phenyl-propanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

Formula

C20 H24 N4 O2

Formal charge

0

Molecular weight

352.43 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCc1ncccc1)C3N(C(=O)C(N)Cc2ccccc2)CCC3
SMILES CACTVS 3.370 N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3ccccn3
SMILES OpenEye OEToolkits 1.7.2 c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3ccccn3)N
Canonical SMILES CACTVS 3.370 N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3ccccn3
Canonical SMILES OpenEye OEToolkits 1.7.2 c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3ccccn3)N

IUPAC InChI

InChI=1S/C20H24N4O2/c21-17(13-15-7-2-1-3-8-15)20(26)24-12-6-10-18(24)19(25)23-14-16-9-4-5-11-22-16/h1-5,7-9,11,17-18H,6,10,12-14,21H2,(H,23,25)/t17-,18+/m1/s1

IUPAC InChI key

BUZZZPBDSHVEFR-MSOLQXFVSA-N

Has sub-components

 APY
B03

wwPDB Information

Atom count

50 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-06-22

Last modified at

2012-06-15

Status

Released

Obsoleted

Not Assigned