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- ChemComp-J26: N-[(2S)-1-[(4-cyanophenyl)amino]-4-cyclopropyl-1-oxidanylidene-bu... -

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Basic information

EntryDatabase: PDB chemical components / ID: J26
NameName: N-[(2S)-1-[(4-cyanophenyl)amino]-4-cyclopropyl-1-oxidanylidene-butan-2-yl]-3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-1H-indole-2-carboxamide

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Chemical information

Composition
Formula: C26H30N4O3 / Number of atoms: 63 / Formula weight: 446.541 / Formal charge: 0
Others

7ef5
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: J26 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7EF5
History
Create componentMar 24, 2021
Initial releaseDec 21, 2022
External linksUniChem / ChemSpider / 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 3.385Cc1c([nH]c2CC(C)(C)CC(=O)c12)C(=O)N[CH](CCC3CC3)C(=O)Nc4ccc(cc4)C#N
OpenEye OEToolkits 2.0.7Cc1c2c([nH]c1C(=O)NC(CCC3CC3)C(=O)Nc4ccc(cc4)C#N)CC(CC2=O)(C)C

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SMILES CANONICAL

CACTVS 3.385Cc1c([nH]c2CC(C)(C)CC(=O)c12)C(=O)N[C@@H](CCC3CC3)C(=O)Nc4ccc(cc4)C#N
OpenEye OEToolkits 2.0.7Cc1c2c([nH]c1C(=O)N[C@@H](CCC3CC3)C(=O)Nc4ccc(cc4)C#N)CC(CC2=O)(C)C

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InChI

InChI 1.03InChI=1S/C26H30N4O3/c1-15-22-20(12-26(2,3)13-21(22)31)29-23(15)25(33)30-19(11-8-16-4-5-16)24(32)28-18-9-6-17(14-27)7-10-18/h6-7,9-10,16,19,29H,4-5,8,11-13H2,1-3H3,(H,28,32)(H,30,33)/t19-/m0/s1

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InChIKey

InChI 1.03OWORSODZTADOQX-IBGZPJMESA-N

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PDB entries

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PDB-7x73:
Structure of G9a in complex with RK-701

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