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- ChemComp-1BL: (2R)-5-{[(2S,3R)-4-{[1-(3-tert-butylphenyl)cyclohexyl]amino}-1-(3... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1BL
NameName: (2R)-5-{[(2S,3R)-4-{[1-(3-tert-butylphenyl)cyclohexyl]amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino}-2-hydroxy-5-oxopentanoic acid

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Chemical information

Composition
Formula: C31H42F2N2O5 / Number of atoms: 82 / Formula weight: 560.672 / Formal charge: 0
Others

4i0h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1BL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4I0H
History
Create componentNov 26, 2012
Initial releaseMar 6, 2013
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(O)C(O)CCC(=O)NC(C(O)CNC2(c1cccc(c1)C(C)(C)C)CCCCC2)Cc3cc(F)cc(F)c3
CACTVS 3.370CC(C)(C)c1cccc(c1)C2(CCCCC2)NC[CH](O)[CH](Cc3cc(F)cc(F)c3)NC(=O)CC[CH](O)C(O)=O
OpenEye OEToolkits 1.7.6CC(C)(C)c1cccc(c1)C2(CCCCC2)NCC(C(Cc3cc(cc(c3)F)F)NC(=O)CCC(C(=O)O)O)O

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SMILES CANONICAL

CACTVS 3.370CC(C)(C)c1cccc(c1)C2(CCCCC2)NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)CC[C@@H](O)C(O)=O
OpenEye OEToolkits 1.7.6CC(C)(C)c1cccc(c1)C2(CCCCC2)NC[C@H]([C@H](Cc3cc(cc(c3)F)F)NC(=O)CC[C@H](C(=O)O)O)O

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InChI

InChI 1.03InChI=1S/C31H42F2N2O5/c1-30(2,3)21-8-7-9-22(17-21)31(12-5-4-6-13-31)34-19-27(37)25(16-20-14-23(32)18-24(33)15-20)35-28(38)11-10-26(36)29(39)40/h7-9,14-15,17-18,25-27,34,36-37H,4-6,10-13,16,19H2,1-3H3,(H,35,38)(H,39,40)/t25-,26+,27+/m0/s1

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InChIKey

InChI 1.03ZQBAKJWCBZPMKW-OYUWMTPXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-5-{[(2S,3R)-4-{[1-(3-tert-butylphenyl)cyclohexyl]amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino}-2-hydroxy-5-oxopentanoic acid
OpenEye OEToolkits 1.7.6(2R)-5-[[(2S,3R)-1-[3,5-bis(fluoranyl)phenyl]-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-3-oxidanyl-butan-2-yl]amino]-2-oxidanyl-5-oxidanylidene-pentanoic acid

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PDB entries

Showing all 1 items

PDB-4i0h:
SPR and structural analysis yield insight towards mechanism of inhibition of BACE inhibitors.

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