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- ChemComp-IYF: 1-[2-(4-chlorophenyl)ethyl]-3-[(7-ethyl-5-oxidanyl-1H-indol-3-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: IYF
NameName: 1-[2-(4-chlorophenyl)ethyl]-3-[(7-ethyl-5-oxidanyl-1H-indol-3-yl)methylideneamino]guanidine

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Chemical information

Composition
Formula: C20H22ClN5O / Number of atoms: 49 / Formula weight: 383.875 / Formal charge: 0
Others

7yk6

Type: non-polymer / PDB classification: HETAIN / Three letter code: IYF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7YK6
History
Create componentAug 3, 2022
Initial releaseMar 1, 2023
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

CACTVS 3.385CCc1cc(O)cc2c(c[nH]c12)C=NNC(=N)NCCc3ccc(Cl)cc3
OpenEye OEToolkits 2.0.7CCc1cc(cc2c1[nH]cc2C=NNC(=N)NCCc3ccc(cc3)Cl)O

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SMILES CANONICAL

CACTVS 3.385CCc1cc(O)cc2c(c[nH]c12)/C=N/NC(=N)NCCc3ccc(Cl)cc3
OpenEye OEToolkits 2.0.7[H]/N=C(\NCCc1ccc(cc1)Cl)/NN=Cc2c[nH]c3c2cc(cc3CC)O

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InChI

InChI 1.06InChI=1S/C20H22ClN5O/c1-2-14-9-17(27)10-18-15(11-24-19(14)18)12-25-26-20(22)23-8-7-13-3-5-16(21)6-4-13/h3-6,9-12,24,27H,2,7-8H2,1H3,(H3,22,23,26)/b25-12+

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InChIKey

InChI 1.06NQWXHRRWWPCDAJ-BRJLIKDPSA-N

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PDB entries

Showing all 1 items

PDB-7yk6:
Cryo-EM structure of the compound 4-bound human relaxin family peptide receptor 4 (RXFP4)-Gi complex

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