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

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: YIF
NameName: 4-[(1R,2S)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol

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Chemical information

Composition
Formula: C17H21NO3 / Number of atoms: 42 / Formula weight: 287.354 / Formal charge: 0
Others

8t5m

Type: non-polymer / PDB classification: HETAIN / Three letter code: YIF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8T5M
History
Create componentJun 19, 2023
Initial releaseJan 10, 2024
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / CompTox / GtoPharmacology / HMDB / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01OC(c1ccc(O)cc1)C(C)NCCc1ccc(O)cc1
CACTVS 3.385C[CH](NCCc1ccc(O)cc1)[CH](O)c2ccc(O)cc2
OpenEye OEToolkits 2.0.7CC(C(c1ccc(cc1)O)O)NCCc2ccc(cc2)O

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SMILES CANONICAL

CACTVS 3.385C[C@H](NCCc1ccc(O)cc1)[C@H](O)c2ccc(O)cc2
OpenEye OEToolkits 2.0.7C[C@@H]([C@@H](c1ccc(cc1)O)O)NCCc2ccc(cc2)O

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InChI

InChI 1.06InChI=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

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InChIKey

InChI 1.06IOVGROKTTNBUGK-SJCJKPOMSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(1R,2S)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol
OpenEye OEToolkits 2.0.74-[2-[[(1~{R},2~{S})-1-(4-hydroxyphenyl)-1-oxidanyl-propan-2-yl]amino]ethyl]phenol

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PDB entries

Showing all 1 items

PDB-8t5m:
SOS2 crystal structure with fragment bound (compound 14)

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