2LV/PRD_001205

PHQ-LEU-LEU-LEU-ketoamide, bound form

Created:	2013-11-29
Last modified:	2024-09-27

2LV/PRD_001205 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4NO8.

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Chemical Details
Formal Charge	0
Atom Count	91
Chiral Atom Count	4
Bond Count	92
Aromatic Bond Count	12

2D diagram of 2LV

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Chemical Component Summary
Name	PHQ-LEU-LEU-LEU-ketoamide, bound form
Synonyms	PHQ-Leu-Leu-Leu-ketoamide, bound form
Systematic Name (OpenEye OEToolkits)	(phenylmethyl) N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S,3S)-5-methyl-2-oxidanyl-1-oxidanylidene-1-phenylazanyl-hexan-3-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]carbamate
Formula	C₃₃ H₄₈ N₄ O₆
Molecular Weight	596.757
Type	PEPTIDE-LIKE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1ccccc1)C(O)C(NC(=O)C(NC(=O)C(NC(=O)OCc2ccccc2)CC(C)C)CC(C)C)CC(C)C
SMILES	CACTVS	3.385	CC(C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1)[CH](O)C(=O)Nc2ccccc2
SMILES	OpenEye OEToolkits	1.7.6	CC(C)CC(C(C(=O)Nc1ccccc1)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2
Canonical SMILES	CACTVS	3.385	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@H](O)C(=O)Nc2ccccc2
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC(C)C[C@@H]([C@@H](C(=O)Nc1ccccc1)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2
InChI	InChI	1.03	InChI=1S/C33H48N4O6/c1-21(2)17-26(29(38)32(41)34-25-15-11-8-12-16-25)35-30(39)27(18-22(3)4)36-31(40)28(19-23(5)6)37-33(42)43-20-24-13-9-7-10-14-24/h7-16,21-23,26-29,38H,17-20H2,1-6H3,(H,34,41)(H,35,39)(H,36,40)(H,37,42)/t26-,27-,28-,29-/m0/s1
InChIKey	InChI	1.03	XUZGBFOVPMXSJC-DZUOILHNSA-N

Related Resource References

Resource Name	Reference
PubChem	137348065

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.