Chemical Components in the PDB

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4KF : Summary

Code

4KF

One-letter code

X

Molecule name

(2S,3S)-2-{(1R)-2-[(3,5-dimethoxybenzyl)amino]-1-hydroxy-2-oxoethyl}-3-methylpentanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,3S)-2-{(1R)-2-[(3,5-dimethoxybenzyl)amino]-1-hydroxy-2-oxoethyl}-3-methylpentanoic acid
OpenEye OEToolkits 1.9.2 (2S,3S)-2-[(1R)-2-[(3,5-dimethoxyphenyl)methylamino]-1-oxidanyl-2-oxidanylidene-ethyl]-3-methyl-pentanoic acid

Formula

C17 H25 N O6

Formal charge

0

Molecular weight

339.384 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(OC)cc(cc1CNC(C(C(C(=O)O)C(CC)C)O)=O)OC
SMILES CACTVS 3.385 CC[CH](C)[CH]([CH](O)C(=O)NCc1cc(OC)cc(OC)c1)C(O)=O
SMILES OpenEye OEToolkits 1.9.2 CCC(C)C(C(C(=O)NCc1cc(cc(c1)OC)OC)O)C(=O)O
Canonical SMILES CACTVS 3.385 CC[C@H](C)[C@@H]([C@@H](O)C(=O)NCc1cc(OC)cc(OC)c1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 CC[C@H](C)[C@@H]([C@H](C(=O)NCc1cc(cc(c1)OC)OC)O)C(=O)O

IUPAC InChI

InChI=1S/C17H25NO6/c1-5-10(2)14(17(21)22)15(19)16(20)18-9-11-6-12(23-3)8-13(7-11)24-4/h6-8,10,14-15,19H,5,9H2,1-4H3,(H,18,20)(H,21,22)/t10-,14-,15+/m0/s1

IUPAC InChI key

JPJPTFSEVLSNJM-NZVBXONLSA-N
4KF

wwPDB Information

Atom count

49 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-27

Last modified at

2015-05-22

Status

Released

Obsoleted

Not Assigned