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- ChemComp-AXQ: {(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1 -BUTYLCARBAMOYL-2-METHYL-PROP... -

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Basic information

EntryDatabase: PDB chemical components / ID: AXQ
NameName: {(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1 -butylcarbamoyl-2-methyl-propylcarb amoyl)-1-hydroxy-butyl]-6-methyl-5, 8-dioxo-1,11-dithia-4,7-diaza-cyclo pentadec-13-en-9-yl}-carbamic acid tert-butyl ester

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Chemical information

Composition
Formula: C31H55N5O7S2 / Number of atoms: 100 / Formula weight: 673.928 / Formal charge: 0
Others

2f3e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AXQ / Model coordinates PDB-ID: 2F3E
History
Create componentDec 7, 2005
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 10.04O=C(NCCCC)C(NC(=O)C(C)CC(O)C1NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)CSCC=CCSC1)C)C(C)C
CACTVS 3.341CCCCNC(=O)[CH](NC(=O)[CH](C)C[CH](O)[CH]1CSCC=CCSC[CH](NC(=O)OC(C)(C)C)C(=O)N[CH](C)C(=O)N1)C(C)C
OpenEye OEToolkits 1.5.0CCCCNC(=O)C(C(C)C)NC(=O)C(C)CC(C1CSCC=CCSCC(C(=O)NC(C(=O)N1)C)NC(=O)OC(C)(C)C)O

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SMILES CANONICAL

CACTVS 3.341CCCCNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C/CSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1)C(C)C
OpenEye OEToolkits 1.5.0CCCCNC(=O)[C@H](C(C)C)NC(=O)[C@H](C)C[C@@H]([C@@H]1CSC\C=C\CSC[C@@H](C(=O)N[C@H](C(=O)N1)C)NC(=O)OC(C)(C)C)O

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InChI

InChI 1.03InChI=1S/C31H55N5O7S2/c1-9-10-13-32-29(41)25(19(2)3)36-26(38)20(4)16-24(37)22-17-44-14-11-12-15-45-18-23(35-30(42)43-31(6,7)8)28(40)33-21(5)27(39)34-22/h11-12,19-25,37H,9-10,13-18H2,1-8H3,(H,32,41)(H,33,40)(H,34,39)(H,35,42)(H,36,38)/b12-11+/t20-,21+,22+,23+,24+,25+/m1/s1

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InChIKey

InChI 1.03YFVXRNZNJJXEKV-DYASFXQMSA-N

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SYSTEMATIC NAME

ACDLabs 10.04tert-butyl {(3R,6S,9R,13E)-3-[(1S,3R)-4-{[(1S)-1-(butylcarbamoyl)-2-methylpropyl]amino}-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl}carbamate
OpenEye OEToolkits 1.5.0tert-butyl N-[(3R,6S,9R,13E)-3-[(1S,3R)-4-[[(2S)-1-butylamino-3-methyl-1-oxo-butan-2-yl]amino]-1-hydroxy-3-methyl-4-oxo-butyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl]carbamate

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PDB entries

Showing all 2 items

PDB-2f3e:
Crystal Structure of the Bace complex with AXQ093, a macrocyclic inhibitor

PDB-5qd4:
Crystal structure of BACE complex with BMC023

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