PRD_002411

peptide BOC-GLY-PHE-HIS-H

Created:	2022-06-15
Last modified:	2022-12-07

PRD_002411 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 7ZV7.

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1 entry where PRD_002411 is present

Chemical Details
Formal Charge	0
Atom Count	62
Chiral Atom Count	2
Bond Count	63
Aromatic Bond Count	11

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Chemical Component Summary
Name	peptide BOC-GLY-PHE-HIS-H
Systematic Name (OpenEye OEToolkits)	~{tert}-butyl ~{N}-[2-[[(2~{S})-1-[[(2~{S})-1-(1~{H}-imidazol-3-ium-4-yl)-3-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-2-oxidanylidene-ethyl]carbamate
Formula	C₂₂ H₃₀ N₅ O₅
Molecular Weight	444.504
Type	PEPTIDE-LIKE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(C)(C)OC(=O)NCC(=O)N[CH](Cc1ccccc1)C(=O)N[CH](Cc2c[nH]c[nH+]2)C=O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)OC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(Cc2c[nH]c[nH+]2)C=O
Canonical SMILES	CACTVS	3.385	CC(C)(C)OC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)OC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C=O
InChI	InChI	1.06	InChI=1S/C22H29N5O5/c1-22(2,3)32-21(31)24-12-19(29)27-18(9-15-7-5-4-6-8-15)20(30)26-17(13-28)10-16-11-23-14-25-16/h4-8,11,13-14,17-18H,9-10,12H2,1-3H3,(H,23,25)(H,24,31)(H,26,30)(H,27,29)/p+1/t17-,18-/m0/s1
InChIKey	InChI	1.06	SYSFJLSWEUVDHF-ROUUACIJSA-O

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.