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- ChemComp-6JE: 2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6JE
NameName: 2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(4-hydroxyphenyl)acetamide

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Chemical information

Composition
Formula: C25H22ClN5O2S / Number of atoms: 56 / Formula weight: 491.992 / Formal charge: 0
Others

5jc0
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6JE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5JC0
History
Create componentApr 14, 2016
Initial releaseAug 1, 2018
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 12.01Cc4nnc5C(CC(=O)Nc1ccc(O)cc1)N=C(c2ccc(Cl)cc2)c3c(C)c(C)sc3n45
CACTVS 3.385Cc1sc2n3c(C)nnc3[CH](CC(=O)Nc4ccc(O)cc4)N=C(c5ccc(Cl)cc5)c2c1C
OpenEye OEToolkits 2.0.4Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)Nc4ccc(cc4)O)c5ccc(cc5)Cl)C

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SMILES CANONICAL

CACTVS 3.385Cc1sc2n3c(C)nnc3[C@H](CC(=O)Nc4ccc(O)cc4)N=C(c5ccc(Cl)cc5)c2c1C
OpenEye OEToolkits 2.0.4Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)Nc4ccc(cc4)O)c5ccc(cc5)Cl)C

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InChI

InChI 1.03InChI=1S/C25H22ClN5O2S/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)28-20(24-30-29-15(3)31(24)25)12-21(33)27-18-8-10-19(32)11-9-18/h4-11,20,32H,12H2,1-3H3,(H,27,33)/t20-/m0/s1

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InChIKey

InChI 1.03GNMUEVRJHCWKTO-FQEVSTJZSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(4-hydroxyphenyl)acetamide
OpenEye OEToolkits 2.0.42-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaene-9-yl]-~{N}-(4-hydroxyphenyl)ethanamide

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PDB entries

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PDB-5wmd:
N-terminal bromodomain of BRD4 in complex with OTX-015

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