Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

4PP : Summary

Code

4PP

One-letter code

X

Molecule name

(2S)-(3'-AMIDINO-3-BIPHENYL)-5-(4-PYRIDYLAMINO)PENTANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-(3'-carbamimidoylbiphenyl-3-yl)-5-(pyridin-4-ylamino)pentanoic acid
OpenEye OEToolkits 1.5.0 (2S)-2-[3-(3-carbamimidoylphenyl)phenyl]-5-(pyridin-4-ylamino)pentanoic acid

Formula

C23 H24 N4 O2

Formal charge

0

Molecular weight

388.462 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(c2cccc(c1cc(C(=[N@H])N)ccc1)c2)CCCNc3ccncc3
SMILES CACTVS 3.341 NC(=N)c1cccc(c1)c2cccc(c2)[CH](CCCNc3ccncc3)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)C(CCCNc2ccncc2)C(=O)O)c3cccc(c3)C(=N)N
Canonical SMILES CACTVS 3.341 NC(=N)c1cccc(c1)c2cccc(c2)[C@H](CCCNc3ccncc3)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)[C@H](CCCNc2ccncc2)C(=O)O)c3cccc(c3)C(=N)N

IUPAC InChI

InChI=1S/C23H24N4O2/c24-22(25)19-7-2-5-17(15-19)16-4-1-6-18(14-16)21(23(28)29)8-3-11-27-20-9-12-26-13-10-20/h1-2,4-7,9-10,12-15,21H,3,8,11H2,(H3,24,25)(H,26,27)(H,28,29)/t21-/m0/s1

IUPAC InChI key

FJEAIYBDDQAFGU-NRFANRHFSA-N
4PP

wwPDB Information

Atom count

53 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned