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- ChemComp-06T: (5R,6S)-3-(L-alanyl)-5,6,15,15,18-pentamethyl-17-oxo-2,3,4,5,6,7,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 06T
NameName: (5R,6S)-3-(L-alanyl)-5,6,15,15,18-pentamethyl-17-oxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-12,8-(metheno)[1,5,9]triazacyclotetradecino[1,2-a]indole-9-carboxamide

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Chemical information

Composition
Formula: C28H39N5O3 / Number of atoms: 75 / Formula weight: 493.641 / Formal charge: 0
Others

3rkz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 06T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RKZ
History
Create componentApr 25, 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

ACDLabs 12.01O=C2c1c(c3n(c1CC(C)(C)C2)c4ccc(c(NC(C(C)CN(C(=O)C(N)C)CC3)C)c4)C(=O)N)C
CACTVS 3.370C[CH](N)C(=O)N1CCc2n(c3CC(C)(C)CC(=O)c3c2C)c4ccc(C(N)=O)c(N[CH](C)[CH](C)C1)c4
OpenEye OEToolkits 1.7.2Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4ccc(c(c4)NC(C(CN(CC2)C(=O)C(C)N)C)C)C(=O)N

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SMILES CANONICAL

CACTVS 3.370C[C@H](N)C(=O)N1CCc2n(c3CC(C)(C)CC(=O)c3c2C)c4ccc(C(N)=O)c(N[C@@H](C)[C@H](C)C1)c4
OpenEye OEToolkits 1.7.2Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4ccc(c(c4)N[C@H]([C@@H](CN(CC2)C(=O)[C@H](C)N)C)C)C(=O)N

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InChI

InChI 1.03InChI=1S/C28H39N5O3/c1-15-14-32(27(36)17(3)29)10-9-22-16(2)25-23(12-28(5,6)13-24(25)34)33(22)19-7-8-20(26(30)35)21(11-19)31-18(15)4/h7-8,11,15,17-18,31H,9-10,12-14,29H2,1-6H3,(H2,30,35)/t15-,17+,18+/m1/s1

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InChIKey

InChI 1.03JSSUIPOIXFFFQU-NJAFHUGGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5R,6S)-3-(L-alanyl)-5,6,15,15,18-pentamethyl-17-oxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-8,12-(metheno)[1,5,9]triazacyclotetradecino[1,2-a]indole-9-carboxamide

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PDB entries

Showing all 1 items

PDB-3rkz:
Discovery of a stable macrocyclic o-aminobenzamide Hsp90 inhibitor capable of significantly decreasing tumor volume in a mouse xenograft model.

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