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- ChemComp-I32: 4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3-iodo-1H-indol... -

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Basic information

EntryDatabase: PDB chemical components / ID: I32
NameName: 4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3-iodo-1H-indole-2-carbonitrile
Synonyms: IODOCYANOPINDOLOL
Commentantagonist*YM

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Chemical information

Composition
Formula: C16H20IN3O2 / Number of atoms: 42 / Formula weight: 413.253 / Formal charge: 0
Others

2ycz

Type: non-polymer / PDB classification: HETAIN / Three letter code: I32 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2YCZ
History
Create componentMar 17, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Nikkaji / PubChem / 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 12.01Ic2c1c(cccc1OCC(O)CNC(C)(C)C)nc2C#N
CACTVS 3.370CC(C)(C)NC[CH](O)COc1cccc2[nH]c(C#N)c(I)c12
OpenEye OEToolkits 1.7.2CC(C)(C)NCC(COc1cccc2c1c(c([nH]2)C#N)I)O

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SMILES CANONICAL

CACTVS 3.370CC(C)(C)NC[C@H](O)COc1cccc2[nH]c(C#N)c(I)c12
OpenEye OEToolkits 1.7.2CC(C)(C)NC[C@@H](COc1cccc2c1c(c([nH]2)C#N)I)O

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InChI

InChI 1.03InChI=1S/C16H20IN3O2/c1-16(2,3)19-8-10(21)9-22-13-6-4-5-11-14(13)15(17)12(7-18)20-11/h4-6,10,19-21H,8-9H2,1-3H3/t10-/m0/s1

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InChIKey

InChI 1.03JBLUMBNIBNHRSO-JTQLQIEISA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3-iodo-1H-indole-2-carbonitrile
OpenEye OEToolkits 1.7.24-[(2S)-3-(tert-butylamino)-2-oxidanyl-propoxy]-3-iodanyl-1H-indole-2-carbonitrile

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PDB entries

Showing all 1 items

PDB-2ycz:
TURKEY BETA1 ADRENERGIC RECEPTOR WITH STABILISING MUTATIONS AND BOUND ANTAGONIST IODOCYANOPINDOLOL

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