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- ChemComp-4MW: 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: 4MW
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-{[({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)acetyl]amino}butyl)acetamide
Synonyms: DB-2-190

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Chemical information

Composition
Formula: C38H37ClN8O7S / Number of atoms: 92 / Formula weight: 785.268 / Formal charge: 0
Others

4zc9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4MW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZC9
History
Create componentApr 16, 2015
Initial releaseNov 18, 2015
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / PubChem / SureChEMBL / ZINC / 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 12.01O=C(NCCCCNC(COc1cccc3c1C(N(C2C(NC(CC2)=O)=O)C3=O)=O)=O)CC4N=C(c6c(n5c4nnc5C)sc(c6C)C)c7ccc(cc7)Cl
CACTVS 3.385Cc1sc2n3c(C)nnc3[CH](CC(=O)NCCCCNC(=O)COc4cccc5C(=O)N([CH]6CCC(=O)NC6=O)C(=O)c45)N=C(c7ccc(Cl)cc7)c2c1C
OpenEye OEToolkits 1.9.2Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)NCCCCNC(=O)COc4cccc5c4C(=O)N(C5=O)C6CCC(=O)NC6=O)c7ccc(cc7)Cl)C

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SMILES CANONICAL

CACTVS 3.385Cc1sc2n3c(C)nnc3[C@H](CC(=O)NCCCCNC(=O)COc4cccc5C(=O)N([C@H]6CCC(=O)NC6=O)C(=O)c45)N=C(c7ccc(Cl)cc7)c2c1C
OpenEye OEToolkits 1.9.2Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)NCCCCNC(=O)COc4cccc5c4C(=O)N(C5=O)[C@H]6CCC(=O)NC6=O)c7ccc(cc7)Cl)C

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InChI

InChI 1.03InChI=1S/C38H37ClN8O7S/c1-19-20(2)55-38-31(19)33(22-9-11-23(39)12-10-22)42-25(34-45-44-21(3)46(34)38)17-29(49)40-15-4-5-16-41-30(50)18-54-27-8-6-7-24-32(27)37(53)47(36(24)52)26-13-14-28(48)43-35(26)51/h6-12,25-26H,4-5,13-18H2,1-3H3,(H,40,49)(H,41,50)(H,43,48,51)/t25-,26-/m0/s1

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InChIKey

InChI 1.03LKEGXJXRNBALBV-UIOOFZCWSA-N

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PDB entries

Showing all 1 items

PDB-4zc9:
Crystal Structure of the BRD4a/DB-2-190 complex

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