PRD_000337

BENZYLOXYCARBONYL-LEUCINE-VALINE-GLYCINE-METHYLENE

Created:	2012-02-01
Last modified:	2023-09-20

PRD_000337 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1GEC.

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1 entry where PRD_000337 is present

Chemical Details
Formal Charge	0
Atom Count	63
Chiral Atom Count	2
Bond Count	63
Aromatic Bond Count	6

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Chemical Component Summary
Name	BENZYLOXYCARBONYL-LEUCINE-VALINE-GLYCINE-METHYLENE
Systematic Name (OpenEye OEToolkits)	(phenylmethyl) N-[(2S)-1-[[(2S)-1-[(3-diazo-2-oxidanylidene-propyl)amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
Formula	C₂₂ H₃₁ N₅ O₅
Molecular Weight	445.512
Type	PEPTIDE-LIKE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[N-]=[N+]=C/C(=O)CNC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)C(C)C
SMILES	CACTVS	3.370	CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C(C)C)C(=O)NCC(=O)C=[N+]=[N-]
SMILES	OpenEye OEToolkits	1.7.6	CC(C)CC(C(=O)NC(C(C)C)C(=O)NCC(=O)C=[N+]=[N-])NC(=O)OCc1ccccc1
Canonical SMILES	CACTVS	3.370	CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)C=[N+]=[N-]
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)C=[N+]=[N-])NC(=O)OCc1ccccc1
InChI	InChI	1.03	InChI=1S/C22H31N5O5/c1-14(2)10-18(26-22(31)32-13-16-8-6-5-7-9-16)20(29)27-19(15(3)4)21(30)24-11-17(28)12-25-23/h5-9,12,14-15,18-19H,10-11,13H2,1-4H3,(H,24,30)(H,26,31)(H,27,29)
InChIKey	InChI	1.03	KRMMQWXJLDORCJ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	92489443, 135801679

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.