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- ChemComp-06J: (3aR)-13,13,16-trimethyl-15-oxo-1,2,3,3a,4,5,12,14,15,17,18,19-do... -

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Basic information

EntryDatabase: PDB chemical components / ID: 06J
NameName: (3aR)-13,13,16-trimethyl-15-oxo-1,2,3,3a,4,5,12,14,15,17,18,19-dodecahydro-13H-10,6-(metheno)pyrrolo[2',1':3,4][1,4,9]triazacyclotetradecino[9,8-a]indole-7-carboxamide

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Chemical information

Composition
Formula: C26H34N4O2 / Number of atoms: 66 / Formula weight: 434.574 / Formal charge: 0
Others

3r92

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 06J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3R92
History
Create componentApr 1, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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 3.370Cc1c2CCCN3CCC[CH]3CNc4cc(ccc4C(N)=O)n2c5CC(C)(C)CC(=O)c15
OpenEye OEToolkits 1.7.0Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4ccc(c(c4)NCC5CCCN5CCC2)C(=O)N

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SMILES CANONICAL

CACTVS 3.370Cc1c2CCCN3CCC[C@@H]3CNc4cc(ccc4C(N)=O)n2c5CC(C)(C)CC(=O)c15
OpenEye OEToolkits 1.7.0Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4ccc(c(c4)NC[C@H]5CCCN5CCC2)C(=O)N

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InChI

InChI 1.03InChI=1S/C26H34N4O2/c1-16-21-7-5-11-29-10-4-6-18(29)15-28-20-12-17(8-9-19(20)25(27)32)30(21)22-13-26(2,3)14-23(31)24(16)22/h8-9,12,18,28H,4-7,10-11,13-15H2,1-3H3,(H2,27,32)/t18-/m1/s1

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InChIKey

InChI 1.03WQTXERXALASGRT-GOSISDBHSA-N

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PDB entries

Showing all 1 items

PDB-3r92:
Discovery of a macrocyclic o-aminobenzamide Hsp90 inhibitor with heterocyclic tether that shows extended biomarker activity and in vivo efficacy in a mouse xenograft model.

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