Chemical Components in the PDB

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I02 : Summary

Code

I02

One-letter code

X

Molecule name

3-{5-[(1R)-1-AMINO-1-METHYL-2-PHENYLETHYL]-1,3,4-OXADIAZOL-2-YL}-N-[(1R)-1-(4-FLUOROPHENYL)ETHYL]-5-[METHYL(METHYLSULFONYL)AMINO]BENZAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-{5-[(1R)-1-amino-1-methyl-2-phenylethyl]-1,3,4-oxadiazol-2-yl}-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
OpenEye OEToolkits 1.5.0 3-[5-[(2R)-2-amino-1-phenyl-propan-2-yl]-1,3,4-oxadiazol-2-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(methyl-methylsulfonyl-amino)benzamide

Formula

C28 H30 F N5 O4 S

Formal charge

0

Molecular weight

551.632 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1ccc(cc1)C(NC(=O)c4cc(c2nnc(o2)C(N)(C)Cc3ccccc3)cc(N(C)S(=O)(=O)C)c4)C
SMILES CACTVS 3.341 C[CH](NC(=O)c1cc(cc(c1)c2oc(nn2)[C](C)(N)Cc3ccccc3)N(C)[S](C)(=O)=O)c4ccc(F)cc4
SMILES OpenEye OEToolkits 1.5.0 CC(c1ccc(cc1)F)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)c3nnc(o3)C(C)(Cc4ccccc4)N
Canonical SMILES CACTVS 3.341 C[C@@H](NC(=O)c1cc(cc(c1)c2oc(nn2)[C@](C)(N)Cc3ccccc3)N(C)[S](C)(=O)=O)c4ccc(F)cc4
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H](c1ccc(cc1)F)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)c3nnc(o3)[C@@](C)(Cc4ccccc4)N

IUPAC InChI

InChI=1S/C28H30FN5O4S/c1-18(20-10-12-23(29)13-11-20)31-25(35)21-14-22(16-24(15-21)34(3)39(4,36)37)26-32-33-27(38-26)28(2,30)17-19-8-6-5-7-9-19/h5-16,18H,17,30H2,1-4H3,(H,31,35)/t18-,28-/m1/s1

IUPAC InChI key

QEJSJQVKMSAHHX-KWMCUTETSA-N
I02

wwPDB Information

Atom count

69 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-10-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned