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- ChemComp-IO5: (2S)-2-({3,5-dicyano-4-ethyl-6-[4-(2-hydroxyethyl)-1,4-diazepan-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: IO5
NameName: (2S)-2-({3,5-dicyano-4-ethyl-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridin-2-yl}sulfanyl)-2-phenylacetamide

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Chemical information

Composition
Formula: C24H28N6O2S / Number of atoms: 61 / Formula weight: 464.583 / Formal charge: 0
Others

7sfd

Type: non-polymer / PDB classification: HETAIN / Three letter code: IO5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7SFD
History
Create componentOct 4, 2021
Initial releaseMar 30, 2022
External linksUniChem / ChemSpider / 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 12.01NC(=O)C(Sc1nc(N2CCCN(CCO)CC2)c(C#N)c(CC)c1C#N)c1ccccc1
CACTVS 3.385CCc1c(C#N)c(S[CH](C(N)=O)c2ccccc2)nc(N3CCCN(CCO)CC3)c1C#N
OpenEye OEToolkits 2.0.7CCc1c(c(nc(c1C#N)SC(c2ccccc2)C(=O)N)N3CCCN(CC3)CCO)C#N

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SMILES CANONICAL

CACTVS 3.385CCc1c(C#N)c(S[C@H](C(N)=O)c2ccccc2)nc(N3CCCN(CCO)CC3)c1C#N
OpenEye OEToolkits 2.0.7CCc1c(c(nc(c1C#N)S[C@@H](c2ccccc2)C(=O)N)N3CCCN(CC3)CCO)C#N

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InChI

InChI 1.03InChI=1S/C24H28N6O2S/c1-2-18-19(15-25)23(30-10-6-9-29(11-12-30)13-14-31)28-24(20(18)16-26)33-21(22(27)32)17-7-4-3-5-8-17/h3-5,7-8,21,31H,2,6,9-14H2,1H3,(H2,27,32)/t21-/m0/s1

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InChIKey

InChI 1.03IHXXDZHXEBKTKE-NRFANRHFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-({3,5-dicyano-4-ethyl-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridin-2-yl}sulfanyl)-2-phenylacetamide
OpenEye OEToolkits 2.0.7(2~{S})-2-[3,5-dicyano-4-ethyl-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridin-2-yl]sulfanyl-2-phenyl-ethanamide

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PDB entries

Showing all 1 items

PDB-7sfd:
Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA and Inhibitor GSK3543105A

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