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- ChemComp-9ZP: 4-[[(4R)-5-cyclopentyl-4-ethyl-3a,4-dihydro-3H-[1,2,4]triazolo[4,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9ZP
NameName: 4-[[(4R)-5-cyclopentyl-4-ethyl-3a,4-dihydro-3H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-cyclopropyl-3-methoxy-benzamide

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Chemical information

Composition
Formula: C25H32N8O2 / Number of atoms: 67 / Formula weight: 476.574 / Formal charge: 0
Others

4b6l

Type: non-polymer / PDB classification: HETAIN / Three letter code: 9ZP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4B6L
History
Create componentAug 14, 2012
Initial releaseAug 21, 2013
Modify descriptorSep 5, 2014
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

ACDLabs 12.01O=C(NC1CC1)c2ccc(c(OC)c2)Nc5nc4N(C(C3N(C=NN3)c4cn5)CC)C6CCCC6
CACTVS 3.385CC[CH]1[CH]2NN=CN2c3cnc(Nc4ccc(cc4OC)C(=O)NC5CC5)nc3N1C6CCCC6
OpenEye OEToolkits 1.9.2CCC1C2NN=CN2c3cnc(nc3N1C4CCCC4)Nc5ccc(cc5OC)C(=O)NC6CC6

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SMILES CANONICAL

CACTVS 3.385CC[C@@H]1[C@@H]2NN=CN2c3cnc(Nc4ccc(cc4OC)C(=O)NC5CC5)nc3N1C6CCCC6
OpenEye OEToolkits 1.9.2CC[C@@H]1C2NN=CN2c3cnc(nc3N1C4CCCC4)Nc5ccc(cc5OC)C(=O)NC6CC6

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InChI

InChI 1.03InChI=1S/C25H32N8O2/c1-3-19-23-31-27-14-32(23)20-13-26-25(30-22(20)33(19)17-6-4-5-7-17)29-18-11-8-15(12-21(18)35-2)24(34)28-16-9-10-16/h8,11-14,16-17,19,23,31H,3-7,9-10H2,1-2H3,(H,28,34)(H,26,29,30)/t19-,23-/m1/s1

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InChIKey

InChI 1.03BNAAGNVFCJFJIF-AUSIDOKSSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[(3aS,4R)-5-cyclopentyl-4-ethyl-3,3a,4,5-tetrahydro[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino}-N-cyclopropyl-3-methoxybenzamide
OpenEye OEToolkits 1.9.24-[[(4R)-5-cyclopentyl-4-ethyl-3a,4-dihydro-3H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-cyclopropyl-3-methoxy-benzamide

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PDB entries

Showing all 1 items

PDB-4b6l:
Discovery of Oral Polo-Like Kinase (PLK) Inhibitors with Enhanced Selectivity Profile using Residue Targeted Drug Design

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