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- ChemComp-9HT: (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9HT
NameName: (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-butanamide

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Chemical information

Composition
Formula: C24H26ClN5O2 / Number of atoms: 58 / Formula weight: 451.949 / Formal charge: 0
Others

5o3f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9HT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5O3F
History
Create componentMay 24, 2017
Modify linking typeMay 25, 2017
Other modificationJun 6, 2017
Initial releaseFeb 14, 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

CACTVS 3.385CCNC(=O)[CH](CC)[CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
OpenEye OEToolkits 2.0.6CCC(C1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc4)Cl)OC)C)C(=O)NCC

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SMILES CANONICAL

CACTVS 3.385CCNC(=O)[C@H](CC)[C@@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
OpenEye OEToolkits 2.0.6CC[C@H]([C@H]1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc4)Cl)OC)C)C(=O)NCC

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InChI

InChI 1.03InChI=1S/C24H26ClN5O2/c1-5-18(24(31)26-6-2)22-23-29-28-14(3)30(23)20-12-11-17(32-4)13-19(20)21(27-22)15-7-9-16(25)10-8-15/h7-13,18,22H,5-6H2,1-4H3,(H,26,31)/t18-,22+/m1/s1

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InChIKey

InChI 1.03CNRGCXBSRCBICF-GCJKJVERSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-butanamide

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PDB entries

Showing all 1 items

PDB-5o3f:
Human Brd2(BD2) mutant in complex with ET-Am1

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