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AF8 : Summary

Code

AF8

One-letter code

X

Molecule name

3-hydroxy-N-{(2S,3R)-3-hydroxy-4-[(2-methylpropyl){[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl}amino]-1-phenylbutan-2-yl}benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-hydroxy-N-{(2S,3R)-3-hydroxy-4-[(2-methylpropyl){[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl}amino]-1-phenylbutan-2-yl}benzamide
OpenEye OEToolkits 1.7.2 N-[(2S,3R)-4-[2-methylpropyl-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl-amino]-3-oxidanyl-1-phenyl-butan-2-yl]-3-oxidanyl-benzamide

Formula

C28 H31 N3 O6 S2

Formal charge

0

Molecular weight

569.692 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c2sc(c1oncc1)cc2)N(CC(C)C)CC(O)C(NC(=O)c3cccc(O)c3)Cc4ccccc4
SMILES CACTVS 3.370 CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)c2cccc(O)c2)[S](=O)(=O)c3sc(cc3)c4oncc4
SMILES OpenEye OEToolkits 1.7.2 CC(C)CN(CC(C(Cc1ccccc1)NC(=O)c2cccc(c2)O)O)S(=O)(=O)c3ccc(s3)c4ccno4
Canonical SMILES CACTVS 3.370 CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c2cccc(O)c2)[S](=O)(=O)c3sc(cc3)c4oncc4
Canonical SMILES OpenEye OEToolkits 1.7.2 CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)c2cccc(c2)O)O)S(=O)(=O)c3ccc(s3)c4ccno4

IUPAC InChI

InChI=1S/C28H31N3O6S2/c1-19(2)17-31(39(35,36)27-12-11-26(38-27)25-13-14-29-37-25)18-24(33)23(15-20-7-4-3-5-8-20)30-28(34)21-9-6-10-22(32)16-21/h3-14,16,19,23-24,32-33H,15,17-18H2,1-2H3,(H,30,34)/t23-,24+/m0/s1

IUPAC InChI key

YMMHVVLAGFSMTG-BJKOFHAPSA-N

Has sub-components

 3HB , 5TS
AF8

wwPDB Information

Atom count

70 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-06-06

Last modified at

2012-06-01

Status

Released

Obsoleted

Not Assigned