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- ChemComp-C6A: N-[(2S,3R)-4-{[(2R,4S)-2-cyclopropyl-6-(2,2-dimethylpropyl)-3,4-d... -

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Basic information

EntryDatabase: PDB chemical components / ID: C6A
NameName: N-[(2S,3R)-4-{[(2R,4S)-2-cyclopropyl-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

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Chemical information

Composition
Formula: C29H38F2N2O3 / Number of atoms: 74 / Formula weight: 500.62 / Formal charge: 0
Others

3qi1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C6A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3QI1
History
Create componentFeb 8, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 12.01Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)CNC2c4c(OC(C2)C3CC3)ccc(c4)CC(C)(C)C
CACTVS 3.370CC(=O)N[CH](Cc1cc(F)cc(F)c1)[CH](O)CN[CH]2C[CH](Oc3ccc(CC(C)(C)C)cc23)C4CC4
OpenEye OEToolkits 1.7.0CC(=O)NC(Cc1cc(cc(c1)F)F)C(CNC2CC(Oc3c2cc(cc3)CC(C)(C)C)C4CC4)O

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SMILES CANONICAL

CACTVS 3.370CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]2C[C@@H](Oc3ccc(CC(C)(C)C)cc23)C4CC4
OpenEye OEToolkits 1.7.0CC(=O)N[C@@H](Cc1cc(cc(c1)F)F)[C@@H](CN[C@H]2C[C@@H](Oc3c2cc(cc3)CC(C)(C)C)C4CC4)O

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InChI

InChI 1.03InChI=1S/C29H38F2N2O3/c1-17(34)33-25(12-19-9-21(30)13-22(31)10-19)26(35)16-32-24-14-28(20-6-7-20)36-27-8-5-18(11-23(24)27)15-29(2,3)4/h5,8-11,13,20,24-26,28,32,35H,6-7,12,14-16H2,1-4H3,(H,33,34)/t24-,25-,26+,28+/m0/s1

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InChIKey

InChI 1.03IBLLHMQPQAMFLM-WDTRASESSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2S,3R)-4-{[(2R,4S)-2-cyclopropyl-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
OpenEye OEToolkits 1.7.0N-[(2S,3R)-4-[[(2R,4S)-2-cyclopropyl-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxy-butan-2-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-3qi1:
Design and synthesis of hydroxyethylamine (hea) BACE-1 inhibitors: prime side chromane-containing inhibitors

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