Chemical Components in the PDB

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RWA : Summary

Code

RWA

One-letter code

X

Molecule name

(5R)-3,3,5-trimethyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidine-2,4-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 (5R)-3,3,5-trimethyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidine-2,4-dione
OpenEye OEToolkits 2.0.6 (5~{R})-3,3,5-trimethyl-5-[(1-phenyl-1,2,3-triazol-4-yl)methyl]pyrrolidine-2,4-dione

Formula

C16 H18 N4 O2

Formal charge

0

Molecular weight

298.34 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n3n(c1ccccc1)cc(CC2(NC(=O)C(C2=O)(C)C)C)n3
SMILES CACTVS 3.385 C[C]1(Cc2cn(nn2)c3ccccc3)NC(=O)C(C)(C)C1=O
SMILES OpenEye OEToolkits 2.0.6 CC1(C(=O)C(NC1=O)(C)Cc2cn(nn2)c3ccccc3)C
Canonical SMILES CACTVS 3.385 C[C@]1(Cc2cn(nn2)c3ccccc3)NC(=O)C(C)(C)C1=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@]1(C(=O)C(C(=O)N1)(C)C)Cc2cn(nn2)c3ccccc3

IUPAC InChI

InChI=1S/C16H18N4O2/c1-15(2)13(21)16(3,17-14(15)22)9-11-10-20(19-18-11)12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3,(H,17,22)/t16-/m1/s1

IUPAC InChI key

ZHXFDNRJCWLCGX-MRXNPFEDSA-N
RWA

wwPDB Information

Atom count

40 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-02-27

Last modified at

2020-07-03

Status

Released

Obsoleted

Not Assigned