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- ChemComp-6XJ: (3~{S})-3-azanyl-4-(4-bromophenyl)-~{N}-[(3~{S})-1-[2-[[(2~{R})-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6XJ
NameName: (3~{S})-3-azanyl-4-(4-bromophenyl)-~{N}-[(3~{S})-1-[2-[[(2~{R})-1-(3,4-dichlorophenyl)-4-(methylamino)-4-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]-2-oxidanylidene-4,5-dihydro-3~{H}- ...Name: (3~{S})-3-azanyl-4-(4-bromophenyl)-~{N}-[(3~{S})-1-[2-[[(2~{R})-1-(3,4-dichlorophenyl)-4-(methylamino)-4-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]-2-oxidanylidene-4,5-dihydro-3~{H}-1-benzazepin-3-yl]butanamide

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Chemical information

Composition
Formula: C33H36BrCl2N5O4 / Number of atoms: 81 / Formula weight: 717.48 / Formal charge: 0
Others

5ku9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6XJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KU9
History
Create componentJul 14, 2016
Initial releaseJan 11, 2017
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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

CACTVS 3.385CNC(=O)C[CH](Cc1ccc(Cl)c(Cl)c1)NC(=O)CN2C(=O)[CH](CCc3ccccc23)NC(=O)C[CH](N)Cc4ccc(Br)cc4
OpenEye OEToolkits 2.0.5CNC(=O)CC(Cc1ccc(c(c1)Cl)Cl)NC(=O)CN2c3ccccc3CCC(C2=O)NC(=O)CC(Cc4ccc(cc4)Br)N

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SMILES CANONICAL

CACTVS 3.385CNC(=O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)CN2C(=O)[C@H](CCc3ccccc23)NC(=O)C[C@@H](N)Cc4ccc(Br)cc4
OpenEye OEToolkits 2.0.5CNC(=O)C[C@@H](Cc1ccc(c(c1)Cl)Cl)NC(=O)CN2c3ccccc3CC[C@@H](C2=O)NC(=O)C[C@H](Cc4ccc(cc4)Br)N

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InChI

InChI 1.03InChI=1S/C33H36BrCl2N5O4/c1-38-30(42)18-25(15-21-8-12-26(35)27(36)16-21)39-32(44)19-41-29-5-3-2-4-22(29)9-13-28(33(41)45)40-31(43)17-24(37)14-20-6-10-23(34)11-7-20/h2-8,10-12,16,24-25,28H,9,13-15,17-19,37H2,1H3,(H,38,42)(H,39,44)(H,40,43)/t24-,25+,28-/m0/s1

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InChIKey

InChI 1.03CCMSKSUYUVJSCD-OARDWFSCSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5(3~{S})-3-azanyl-4-(4-bromophenyl)-~{N}-[(3~{S})-1-[2-[[(2~{R})-1-(3,4-dichlorophenyl)-4-(methylamino)-4-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]-2-oxidanylidene-4,5-dihydro-3~{H}-1-benzazepin-3-yl]butanamide

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PDB entries

Showing all 1 items

PDB-5ku9:
Crystal structure of MCL1 with compound 1

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