Chemical Components in the PDB

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J5K : Summary

Code

J5K

One-letter code

X

Molecule name

(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(6-azanylpyridin-3-yl)methyl]pyrrolidine-2-carboxamide

Synonyms

D-Phe-Pro-p-aminopyridine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(6-azanylpyridin-3-yl)methyl]pyrrolidine-2-carboxamide

Formula

C20 H25 N5 O2

Formal charge

0

Molecular weight

367.445 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3ccc(N)nc3
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3ccc(nc3)N)N
Canonical SMILES CACTVS 3.385 N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3ccc(N)nc3
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3ccc(nc3)N)N

IUPAC InChI

InChI=1S/C20H25N5O2/c21-16(11-14-5-2-1-3-6-14)20(27)25-10-4-7-17(25)19(26)24-13-15-8-9-18(22)23-12-15/h1-3,5-6,8-9,12,16-17H,4,7,10-11,13,21H2,(H2,22,23)(H,24,26)/t16-,17+/m1/s1

IUPAC InChI key

IWAABGNHPAYUJJ-SJORKVTESA-N
J5K

wwPDB Information

Atom count

52 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-31

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned