Chemical Components in the PDB

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KAF : Summary

Code

KAF

One-letter code

X

Molecule name

N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}-L-phenylalanine

Systematic names

ProgramVersionName
ACDLabs 10.04 N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}-L-phenylalanine
OpenEye OEToolkits 1.5.0 (2S)-2-[[(5S)-5-benzamido-4,4-dihydroxy-6-phenyl-hexanoyl]amino]-3-phenyl-propanoic acid

Formula

C28 H30 N2 O6

Formal charge

0

Molecular weight

490.548 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NC(=O)CCC(O)(O)C(NC(=O)c1ccccc1)Cc2ccccc2)Cc3ccccc3
SMILES CACTVS 3.341 OC(=O)[CH](Cc1ccccc1)NC(=O)CCC(O)(O)[CH](Cc2ccccc2)NC(=O)c3ccccc3
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CC(C(=O)O)NC(=O)CCC(C(Cc2ccccc2)NC(=O)c3ccccc3)(O)O
Canonical SMILES CACTVS 3.341 OC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(O)(O)[C@H](Cc2ccccc2)NC(=O)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)CCC([C@H](Cc2ccccc2)NC(=O)c3ccccc3)(O)O

IUPAC InChI

InChI=1S/C28H30N2O6/c31-25(29-23(27(33)34)18-20-10-4-1-5-11-20)16-17-28(35,36)24(19-21-12-6-2-7-13-21)30-26(32)22-14-8-3-9-15-22/h1-15,23-24,35-36H,16-19H2,(H,29,31)(H,30,32)(H,33,34)/t23-,24-/m0/s1

IUPAC InChI key

XSYPPQBCHNRTIT-ZEQRLZLVSA-N
KAF

wwPDB Information

Atom count

66 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-12-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned