IRV

(2~{S})-2-(5-imidazol-1-ylpentanoylamino)-3-phenyl-propanoic acid

Created:	2022-07-12
Last modified:	2023-05-24

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8 entries where IRV is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	1
Bond Count	45
Aromatic Bond Count	11

2D diagram of IRV

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Chemical Component Summary
Name	(2~{S})-2-(5-imidazol-1-ylpentanoylamino)-3-phenyl-propanoic acid
Systematic Name (OpenEye OEToolkits)	(2~{S})-2-(5-imidazol-1-ylpentanoylamino)-3-phenyl-propanoic acid
Formula	C₁₇ H₂₁ N₃ O₃
Molecular Weight	315.367
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC(=O)[CH](Cc1ccccc1)NC(=O)CCCCn2ccnc2
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CC(C(=O)O)NC(=O)CCCCn2ccnc2
Canonical SMILES	CACTVS	3.385	OC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCn2ccnc2
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)CCCCn2ccnc2
InChI	InChI	1.06	InChI=1S/C17H21N3O3/c21-16(8-4-5-10-20-11-9-18-13-20)19-15(17(22)23)12-14-6-2-1-3-7-14/h1-3,6-7,9,11,13,15H,4-5,8,10,12H2,(H,19,21)(H,22,23)/t15-/m0/s1
InChIKey	InChI	1.06	XWFLBNSJOTZCGC-HNNXBMFYSA-N

Related Resource References

Resource Name	Reference
PubChem	168069174

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.