Chemical Components in the PDB

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2G7 : Summary

Code

2G7

One-letter code

X

Molecule name

P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-1-(isobutylamino)-4-methyl-1-oxopentan-2-yl)phosphonamidic acid

Synonyms

N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-(2-methylpropyl)-L-leucinamide

Systematic names

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

Formula

C19 H32 N3 O5 P

Formal charge

0

Molecular weight

413.448 Da

SMILES

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

IUPAC InChI

InChI=1S/C19H32N3O5P/c1-14(2)10-17(18(23)20-11-15(3)4)22-28(25,26)13-21-19(24)27-12-16-8-6-5-7-9-16/h5-9,14-15,17H,10-13H2,1-4H3,(H,20,23)(H,21,24)(H2,22,25,26)/t17-/m0/s1

IUPAC InChI key

CPLUMPZGNQOEMH-KRWDZBQOSA-N
2G7

wwPDB Information

Atom count

60 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-10-11

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned