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2G8 : Summary

Code

2G8

One-letter code

X

Molecule name

P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-4-methyl-1-oxo-1-(propylamino)pentan-2-yl)phosphonamidic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-propyl-L-leucinamide
OpenEye OEToolkits 1.7.6 N-[(2S)-4-methyl-1-oxidanylidene-1-(propylamino)pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid

Formula

C18 H30 N3 O5 P

Formal charge

0

Molecular weight

399.422 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCCC)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C
SMILES CACTVS 3.385 CCCNC(=O)[CH](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1
SMILES OpenEye OEToolkits 1.7.6 CCCNC(=O)C(CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O
Canonical SMILES CACTVS 3.385 CCCNC(=O)[C@H](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCNC(=O)[C@H](CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O

IUPAC InChI

InChI=1S/C18H30N3O5P/c1-4-10-19-17(22)16(11-14(2)3)21-27(24,25)13-20-18(23)26-12-15-8-6-5-7-9-15/h5-9,14,16H,4,10-13H2,1-3H3,(H,19,22)(H,20,23)(H2,21,24,25)/t16-/m0/s1

IUPAC InChI key

GSTDCDKICCYPKA-INIZCTEOSA-N
2G8

wwPDB Information

Atom count

57 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

PEPTIDE-LIKE

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-10-11

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned