KAW

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

Created:	2007-12-12
Last modified:	2011-06-04

Find Related PDB Entry
1 entries where KAW is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	70
Chiral Atom Count	2
Bond Count	73
Aromatic Bond Count	22

2D diagram of KAW

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}-L-tryptophan
Systematic Name (OpenEye OEToolkits)	(2S)-2-[[(5S)-5-benzamido-4,4-dihydroxy-6-phenyl-hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Formula	C₃₀ H₃₁ N₃ O₆
Molecular Weight	529.584
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(c1ccccc1)NC(Cc2ccccc2)C(O)(O)CCC(=O)NC(C(=O)O)Cc4c3ccccc3nc4
SMILES	CACTVS	3.341	OC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)CCC(O)(O)[CH](Cc3ccccc3)NC(=O)c4ccccc4
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CC(C(CCC(=O)NC(Cc2c[nH]c3c2cccc3)C(=O)O)(O)O)NC(=O)c4ccccc4
Canonical SMILES	CACTVS	3.341	OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(O)(O)[C@H](Cc3ccccc3)NC(=O)c4ccccc4
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)C[C@@H](C(CCC(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)O)(O)O)NC(=O)c4ccccc4
InChI	InChI	1.03	InChI=1S/C30H31N3O6/c34-27(32-25(29(36)37)18-22-19-31-24-14-8-7-13-23(22)24)15-16-30(38,39)26(17-20-9-3-1-4-10-20)33-28(35)21-11-5-2-6-12-21/h1-14,19,25-26,31,38-39H,15-18H2,(H,32,34)(H,33,35)(H,36,37)/t25-,26-/m0/s1
InChIKey	InChI	1.03	YDVCMWDLPUDBQG-UIOOFZCWSA-N

Related Resource References

Resource Name	Reference
PubChem	24808493

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.