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- ChemComp-P8Q: (S)-N1-(4-(2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f]... -

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Basic information

EntryDatabase: PDB chemical components / ID: P8Q
NameName: (S)-N1-(4-(2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetamido)phenyl)-N8-hydroxyoctanediamide
Synonyms: TW12

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Chemical information

Composition
Formula: C33H36ClN7O4S / Number of atoms: 82 / Formula weight: 662.201 / Formal charge: 0
Others

6yqo

Type: non-polymer / PDB classification: HETAIN / Three letter code: P8Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YQO
History
Create componentApr 17, 2020
Modify coordinatesApr 22, 2020
Modify coordinatesApr 23, 2020
Modify nameApr 23, 2020
Initial releaseMay 6, 2020
Modify synonymsMar 1, 2021
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Cc1sc2n3c(C)nnc3[CH](CC(=O)Nc4ccc(NC(=O)CCCCCCC(=O)NO)cc4)N=C(c5ccc(Cl)cc5)c2c1C
OpenEye OEToolkits 2.0.7Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)Nc4ccc(cc4)NC(=O)CCCCCCC(=O)NO)c5ccc(cc5)Cl)C

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SMILES CANONICAL

CACTVS 3.385Cc1sc2n3c(C)nnc3[C@H](CC(=O)Nc4ccc(NC(=O)CCCCCCC(=O)NO)cc4)N=C(c5ccc(Cl)cc5)c2c1C
OpenEye OEToolkits 2.0.7Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)Nc4ccc(cc4)NC(=O)CCCCCCC(=O)NO)c5ccc(cc5)Cl)C

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InChI

InChI 1.03InChI=1S/C33H36ClN7O4S/c1-19-20(2)46-33-30(19)31(22-10-12-23(34)13-11-22)37-26(32-39-38-21(3)41(32)33)18-29(44)36-25-16-14-24(15-17-25)35-27(42)8-6-4-5-7-9-28(43)40-45/h10-17,26,45H,4-9,18H2,1-3H3,(H,35,42)(H,36,44)(H,40,43)/t26-/m0/s1

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InChIKey

InChI 1.03CKKMTTRRFWJCCL-SANMLTNESA-N

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PDB entries

Showing all 1 items

PDB-6yqo:
Crystal structure of the first bromodomain of human BRD4 in complex with the dual inhibitor TW12

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