Chemical Components in the PDB

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N5S : Summary

Code

N5S

One-letter code

X

Molecule name

N-(5-methyl-1,2-oxazol-3-yl)-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]urea

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(5-methyl-1,2-oxazol-3-yl)-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]urea
OpenEye OEToolkits 2.0.6 1-(5-methyl-1,2-oxazol-3-yl)-3-[(3~{S})-4,4,4-tris(fluoranyl)-3-(5-methylfuran-2-yl)-3-oxidanyl-butyl]urea

Formula

C14 H16 F3 N3 O4

Formal charge

0

Molecular weight

347.29 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(C(NCCC(c1oc(C)cc1)(O)C(F)(F)F)=O)c2cc(C)on2
SMILES CACTVS 3.385 Cc1onc(NC(=O)NCC[C](O)(c2oc(C)cc2)C(F)(F)F)c1
SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(o1)C(CCNC(=O)Nc2cc(on2)C)(C(F)(F)F)O
Canonical SMILES CACTVS 3.385 Cc1onc(NC(=O)NCC[C@](O)(c2oc(C)cc2)C(F)(F)F)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(o1)[C@@](CCNC(=O)Nc2cc(on2)C)(C(F)(F)F)O

IUPAC InChI

InChI=1S/C14H16F3N3O4/c1-8-3-4-10(23-8)13(22,14(15,16)17)5-6-18-12(21)19-11-7-9(2)24-20-11/h3-4,7,22H,5-6H2,1-2H3,(H2,18,19,20,21)/t13-/m0/s1

IUPAC InChI key

SFFCNDTYNHNJBV-ZDUSSCGKSA-N
N5S

wwPDB Information

Atom count

40 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-03

Last modified at

2019-12-13

Status

Released

Obsoleted

Not Assigned