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- ChemComp-I5X: ~{N}-[(1~{S})-1-(1~{H}-benzimidazol-2-yl)-3-methylsulfanyl-propyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: I5X
NameName: ~{N}-[(1~{S})-1-(1~{H}-benzimidazol-2-yl)-3-methylsulfanyl-propyl]-3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-1~{H}-indole-2-carboxamide

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Chemical information

Composition
Formula: C23H28N4O2S / Number of atoms: 58 / Formula weight: 424.559 / Formal charge: 0
Others

7xua

Type: non-polymer / PDB classification: HETAIN / Three letter code: I5X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7XUA
History
Create componentJun 10, 2022
Initial releaseMar 29, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CSCC[CH](NC(=O)c1[nH]c2CC(C)(C)CC(=O)c2c1C)c3[nH]c4ccccc4n3
OpenEye OEToolkits 2.0.7Cc1c2c([nH]c1C(=O)NC(CCSC)c3[nH]c4ccccc4n3)CC(CC2=O)(C)C

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SMILES CANONICAL

CACTVS 3.385CSCC[C@H](NC(=O)c1[nH]c2CC(C)(C)CC(=O)c2c1C)c3[nH]c4ccccc4n3
OpenEye OEToolkits 2.0.7Cc1c2c([nH]c1C(=O)N[C@@H](CCSC)c3[nH]c4ccccc4n3)CC(CC2=O)(C)C

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InChI

InChI 1.03InChI=1S/C23H28N4O2S/c1-13-19-17(11-23(2,3)12-18(19)28)24-20(13)22(29)27-16(9-10-30-4)21-25-14-7-5-6-8-15(14)26-21/h5-8,16,24H,9-12H2,1-4H3,(H,25,26)(H,27,29)/t16-/m0/s1

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InChIKey

InChI 1.03MANBWNSTKHJLJI-INIZCTEOSA-N

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PDB entries

Showing all 1 items

PDB-7xua:
Structure of G9a in complex with compound 10a

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