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7GR : Summary

Code

7GR

One-letter code

X

Molecule name

(2~{S})-4-methyl-2-[2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]ethanoylamino]pentanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S})-4-methyl-2-[2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]ethanoylamino]pentanoic acid

Formula

C17 H26 N3 O7 P

Formal charge

0

Molecular weight

415.378 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)C[CH](NC(=O)CN[P](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CC(C)CC(C(=O)O)NC(=O)CNP(=O)(CNC(=O)OCc1ccccc1)O
Canonical SMILES CACTVS 3.385 CC(C)C[C@H](NC(=O)CN[P](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)C[C@@H](C(=O)O)NC(=O)CNP(=O)(CNC(=O)OCc1ccccc1)O

IUPAC InChI

InChI=1S/C17H26N3O7P/c1-12(2)8-14(16(22)23)20-15(21)9-19-28(25,26)11-18-17(24)27-10-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,18,24)(H,20,21)(H,22,23)(H2,19,25,26)/t14-/m0/s1

IUPAC InChI key

MOYNPRDFZGMZHZ-AWEZNQCLSA-N
7GR

wwPDB Information

Atom count

54 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-10-21

Last modified at

2017-08-11

Status

Released

Obsoleted

Not Assigned