Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

E64 : Summary

Code

E64

One-letter code

X

Molecule name

N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL]-GUANIDINE

Systematic names

ProgramVersionName
ACDLabs 10.04 amino{[4-({N-[(2S)-3-carboxy-2-hydroxypropanoyl]-L-leucyl}amino)butyl]amino}methaniminium
OpenEye OEToolkits 1.5.0 [amino-[4-[[(2S)-2-[[(2S)-2,4-dihydroxy-4-oxo-butanoyl]amino]-4-methyl-pentanoyl]amino]butylamino]methylidene]azanium

Formula

C15 H30 N5 O5

Formal charge

1

Molecular weight

360.429 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CC(O)C(=O)NC(C(=O)NCCCCNC(=[NH2+])\N)CC(C)C
SMILES CACTVS 3.341 CC(C)C[CH](NC(=O)[CH](O)CC(O)=O)C(=O)NCCCCNC(N)=[NH2+]
SMILES OpenEye OEToolkits 1.5.0 CC(C)CC(C(=O)NCCCCNC(=[NH2+])N)NC(=O)C(CC(=O)O)O
Canonical SMILES CACTVS 3.341 CC(C)C[C@H](NC(=O)[C@@H](O)CC(O)=O)C(=O)NCCCCNC(N)=[NH2+]
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)C[C@@H](C(=O)NCCCCNC(=[NH2+])N)NC(=O)[C@H](CC(=O)O)O

IUPAC InChI

InChI=1S/C15H29N5O5/c1-9(2)7-10(20-14(25)11(21)8-12(22)23)13(24)18-5-3-4-6-19-15(16)17/h9-11,21H,3-8H2,1-2H3,(H,18,24)(H,20,25)(H,22,23)(H4,16,17,19)/p+1/t10-,11-/m0/s1

IUPAC InChI key

QPQNJAXBPHVASB-QWRGUYRKSA-O
E64

wwPDB Information

Atom count

55 (25 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