A1A5G

N-(1,3-benzoxazole-2-carbonyl)-O-[4-(piperidin-4-yl)butyl]-L-tyrosine

Created:	2024-09-09
Last modified:	2024-10-16

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1 entries where A1A5G is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	65
Chiral Atom Count	1
Bond Count	68
Aromatic Bond Count	16

2D diagram of A1A5G

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Chemical Component Summary
Name	N-(1,3-benzoxazole-2-carbonyl)-O-[4-(piperidin-4-yl)butyl]-L-tyrosine
Systematic Name (OpenEye OEToolkits)	(2~{S})-2-(1,3-benzoxazol-2-ylcarbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
Formula	C₂₆ H₃₁ N₃ O₅
Molecular Weight	465.541
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(O)C(Cc1ccc(OCCCCC2CCNCC2)cc1)NC(=O)c1nc2ccccc2o1
SMILES	CACTVS	3.385	OC(=O)[CH](Cc1ccc(OCCCCC2CCNCC2)cc1)NC(=O)c3oc4ccccc4n3
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)nc(o2)C(=O)NC(Cc3ccc(cc3)OCCCCC4CCNCC4)C(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)[C@H](Cc1ccc(OCCCCC2CCNCC2)cc1)NC(=O)c3oc4ccccc4n3
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)nc(o2)C(=O)N[C@@H](Cc3ccc(cc3)OCCCCC4CCNCC4)C(=O)O
InChI	InChI	1.06	InChI=1S/C26H31N3O5/c30-24(25-29-21-6-1-2-7-23(21)34-25)28-22(26(31)32)17-19-8-10-20(11-9-19)33-16-4-3-5-18-12-14-27-15-13-18/h1-2,6-11,18,22,27H,3-5,12-17H2,(H,28,30)(H,31,32)/t22-/m0/s1
InChIKey	InChI	1.06	MOSZTEGGQVWHKO-QFIPXVFZSA-N

Related Resource References

Resource Name	Reference
PubChem	146365861

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