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- ChemComp-RGW: ~{N}-(1-adamantylmethyl)-2-[(7~{R},9~{S})-7-(4-chlorophenyl)-4,5,... -

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Basic information

EntryDatabase: PDB chemical components / ID: RGW
NameName: ~{N}-(1-adamantylmethyl)-2-[(7~{R},9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,10,12-tetraen-9-yl]ethanamide

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Chemical information

Composition
Formula: C30H36ClN5OS / Number of atoms: 74 / Formula weight: 550.158 / Formal charge: 0
Others

7ajn

Type: non-polymer / PDB classification: HETAIN / Three letter code: RGW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AJN
History
Create componentSep 29, 2020
Initial releaseDec 2, 2020
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

CACTVS 3.385Cc1sc2n3c(C)nnc3[CH](CC(=O)NCC45CC6CC(CC(C6)C4)C5)N[CH](c7ccc(Cl)cc7)c2c1C
OpenEye OEToolkits 2.0.7Cc1c(sc-2c1C(NC(c3n2c(nn3)C)CC(=O)NCC45CC6CC(C4)CC(C6)C5)c7ccc(cc7)Cl)C

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SMILES CANONICAL

CACTVS 3.385Cc1sc2n3c(C)nnc3[C@H](CC(=O)NCC45CC6CC(CC(C6)C4)C5)N[C@H](c7ccc(Cl)cc7)c2c1C
OpenEye OEToolkits 2.0.7Cc1c(sc-2c1[C@H](N[C@H](c3n2c(nn3)C)CC(=O)NCC45CC6CC(C4)CC(C6)C5)c7ccc(cc7)Cl)C

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InChI

InChI 1.03InChI=1S/C30H36ClN5OS/c1-16-17(2)38-29-26(16)27(22-4-6-23(31)7-5-22)33-24(28-35-34-18(3)36(28)29)11-25(37)32-15-30-12-19-8-20(13-30)10-21(9-19)14-30/h4-7,19-21,24,27,33H,8-15H2,1-3H3,(H,32,37)/t19-,20+,21-,24-,27+,30-/m0/s1

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InChIKey

InChI 1.03BCOLLUBWOHQGAB-OGTRMZBGSA-N

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PDB entries

Showing all 1 items

PDB-7ajn:
Crystal Structure of the first bromodomain of BRD4 in complex with a BzD ligand

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