A1AK9

5-(4-methoxyphenyl)-3-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole

Created:	2024-04-08
Last modified:	2024-06-12

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1 entries where A1AK9 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	1
Bond Count	35
Aromatic Bond Count	11

2D diagram of A1AK9

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Chemical Component Summary
Name	5-(4-methoxyphenyl)-3-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole
Systematic Name (OpenEye OEToolkits)	5-(4-methoxyphenyl)-3-[(3~{S})-pyrrolidin-3-yl]-1,2,4-oxadiazole
Formula	C₁₃ H₁₅ N₃ O₂
Molecular Weight	245.277
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc1ccc(cc1)c1nc(no1)C1CNCC1
SMILES	CACTVS	3.385	COc1ccc(cc1)c2onc(n2)[CH]3CCNC3
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)c2nc(no2)C3CCNC3
Canonical SMILES	CACTVS	3.385	COc1ccc(cc1)c2onc(n2)[C@H]3CCNC3
Canonical SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)c2nc(no2)[C@H]3CCNC3
InChI	InChI	1.06	InChI=1S/C13H15N3O2/c1-17-11-4-2-9(3-5-11)13-15-12(16-18-13)10-6-7-14-8-10/h2-5,10,14H,6-8H2,1H3/t10-/m0/s1
InChIKey	InChI	1.06	LCPXGPRZJSMWFF-JTQLQIEISA-N

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.