Chemical Components in the PDB

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3U3 : Summary

Code

3U3

One-letter code

X

Molecule name

N-[(1S,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methylcyclohexyl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(1S,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methylcyclohexyl]acetamide
OpenEye OEToolkits 1.9.2 N-[(1S,2R,3R,4S,5R)-2-methyl-3,4,5-tris(oxidanyl)cyclohexyl]ethanamide

Formula

C9 H17 N O4

Formal charge

0

Molecular weight

203.236 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC1C(C(O)C(O)C(O)C1)C)C
SMILES CACTVS 3.385 C[CH]1[CH](O)[CH](O)[CH](O)C[CH]1NC(C)=O
SMILES OpenEye OEToolkits 1.9.2 CC1C(CC(C(C1O)O)O)NC(=O)C
Canonical SMILES CACTVS 3.385 C[C@H]1[C@@H](O)[C@@H](O)[C@H](O)C[C@@H]1NC(C)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@@H]1[C@H](C[C@H]([C@@H]([C@@H]1O)O)O)NC(=O)C

IUPAC InChI

InChI=1S/C9H17NO4/c1-4-6(10-5(2)11)3-7(12)9(14)8(4)13/h4,6-9,12-14H,3H2,1-2H3,(H,10,11)/t4-,6+,7-,8-,9+/m1/s1

IUPAC InChI key

KFWZFLHIHNMMRU-ACWCSBLCSA-N
3U3

wwPDB Information

Atom count

31 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-10-29

Last modified at

2020-06-27

Status

Released

Obsoleted

Not Assigned