YIF

4-[(1R,2S)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol

Created:	2023-06-19
Last modified:	2024-01-10

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1 entries where YIF is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	2
Bond Count	43
Aromatic Bond Count	12

2D diagram of YIF

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Chemical Component Summary
Name	4-[(1R,2S)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol
Systematic Name (OpenEye OEToolkits)	4-[2-[[(1~{R},2~{S})-1-(4-hydroxyphenyl)-1-oxidanyl-propan-2-yl]amino]ethyl]phenol
Formula	C₁₇ H₂₁ N O₃
Molecular Weight	287.354
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC(c1ccc(O)cc1)C(C)NCCc1ccc(O)cc1
SMILES	CACTVS	3.385	C[CH](NCCc1ccc(O)cc1)[CH](O)c2ccc(O)cc2
SMILES	OpenEye OEToolkits	2.0.7	CC(C(c1ccc(cc1)O)O)NCCc2ccc(cc2)O
Canonical SMILES	CACTVS	3.385	C[C@H](NCCc1ccc(O)cc1)[C@H](O)c2ccc(O)cc2
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@@H]([C@@H](c1ccc(cc1)O)O)NCCc2ccc(cc2)O
InChI	InChI	1.06	InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3/t12-,17-/m0/s1
InChIKey	InChI	1.06	IOVGROKTTNBUGK-SJCJKPOMSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL785
PubChem	33572
ChEMBL	CHEMBL785

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