Chemical Components in the PDB

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079 : Summary

Code

079

One-letter code

X

Molecule name

(S)-N-((2S,3S,4R,5R)-4-amino-3,5-dihydroxy-1,6-diphenylhexan-2-yl)-3-methyl-2-(2-phenoxyacetamido)butanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-amino-1,2,4,6-tetradeoxy-2-{[N-(phenoxyacetyl)-L-valyl]amino}-1,6-diphenyl-D-glucitol
OpenEye OEToolkits 1.7.2 (2S)-N-[(2S,3S,4R,5R)-4-azanyl-3,5-bis(oxidanyl)-1,6-diphenyl-hexan-2-yl]-3-methyl-2-(2-phenoxyethanoylamino)butanamide

Formula

C31 H39 N3 O5

Formal charge

0

Molecular weight

533.658 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(Cc1ccccc1)C(O)C(N)C(O)Cc2ccccc2)C(NC(=O)COc3ccccc3)C(C)C
SMILES CACTVS 3.370 CC(C)[CH](NC(=O)COc1ccccc1)C(=O)N[CH](Cc2ccccc2)[CH](O)[CH](N)[CH](O)Cc3ccccc3
SMILES OpenEye OEToolkits 1.7.2 CC(C)C(C(=O)NC(Cc1ccccc1)C(C(C(Cc2ccccc2)O)N)O)NC(=O)COc3ccccc3
Canonical SMILES CACTVS 3.370 CC(C)[C@H](NC(=O)COc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H](N)[C@H](O)Cc3ccccc3
Canonical SMILES OpenEye OEToolkits 1.7.2 CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H]([C@@H]([C@@H](Cc2ccccc2)O)N)O)NC(=O)COc3ccccc3

IUPAC InChI

InChI=1S/C31H39N3O5/c1-21(2)29(34-27(36)20-39-24-16-10-5-11-17-24)31(38)33-25(18-22-12-6-3-7-13-22)30(37)28(32)26(35)19-23-14-8-4-9-15-23/h3-17,21,25-26,28-30,35,37H,18-20,32H2,1-2H3,(H,33,38)(H,34,36)/t25-,26+,28+,29-,30+/m0/s1

IUPAC InChI key

ASWZRLFSSZUWDR-UZMSACSVSA-N

Has sub-components

VAL
079

wwPDB Information

Atom count

78 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

PEPTIDE-LIKE

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-09-19

Last modified at

2012-08-10

Status

Released

Obsoleted

Not Assigned