LL6

(2~{S})-2-[[(2~{S})-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)-3-phenyl-propanoyl]amino]propanoic acid

Created:	2022-07-06
Last modified:	2023-04-26

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1 entries where LL6 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	2
Bond Count	48
Aromatic Bond Count	12

2D diagram of LL6

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Chemical Component Summary
Name	(2~{S})-2-[[(2~{S})-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)-3-phenyl-propanoyl]amino]propanoic acid
Systematic Name (OpenEye OEToolkits)	(2~{S})-2-[[(2~{S})-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)-3-phenyl-propanoyl]amino]propanoic acid
Formula	C₂₀ H₂₀ N₂ O₄
Molecular Weight	352.384
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[CH](NC(=O)[CH](Cc1ccccc1)N2Cc3ccccc3C2=O)C(O)=O
SMILES	OpenEye OEToolkits	2.0.7	CC(C(=O)O)NC(=O)C(Cc1ccccc1)N2Cc3ccccc3C2=O
Canonical SMILES	CACTVS	3.385	C[C@H](NC(=O)[C@H](Cc1ccccc1)N2Cc3ccccc3C2=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccccc1)N2Cc3ccccc3C2=O
InChI	InChI	1.06	InChI=1S/C20H20N2O4/c1-13(20(25)26)21-18(23)17(11-14-7-3-2-4-8-14)22-12-15-9-5-6-10-16(15)19(22)24/h2-10,13,17H,11-12H2,1H3,(H,21,23)(H,25,26)/t13-,17-/m0/s1
InChIKey	InChI	1.06	UFEBTJRSHCOXAH-GUYCJALGSA-N

Related Resource References

Resource Name	Reference
PubChem	68304495

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.