Chemical Components in the PDB

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CWT : Summary

Code

CWT

One-letter code

X

Molecule name

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-(propan-2-ylamino)imidazol-4-one

Synonyms

Leucettine L4

Systematic names

ProgramVersionName
ACDLabs 12.01 (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-(propan-2-ylamino)-3,5-dihydro-4H-imidazol-4-one
OpenEye OEToolkits 1.9.2 (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-(propan-2-ylamino)imidazol-4-one

Formula

C15 H17 N3 O3

Formal charge

0

Molecular weight

287.314 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1N(C(=N/C1=C\c2ccc3OCOc3c2)NC(C)C)C
SMILES CACTVS 3.385 CC(C)NC1=NC(=Cc2ccc3OCOc3c2)C(=O)N1C
SMILES OpenEye OEToolkits 1.9.2 CC(C)NC1=NC(=Cc2ccc3c(c2)OCO3)C(=O)N1C
Canonical SMILES CACTVS 3.385 CC(C)NC1=N\C(=C/c2ccc3OCOc3c2)C(=O)N1C
Canonical SMILES OpenEye OEToolkits 1.9.2 CC(C)NC1=N/C(=C\c2ccc3c(c2)OCO3)/C(=O)N1C

IUPAC InChI

InChI=1S/C15H17N3O3/c1-9(2)16-15-17-11(14(19)18(15)3)6-10-4-5-12-13(7-10)21-8-20-12/h4-7,9H,8H2,1-3H3,(H,16,17)/b11-6-

IUPAC InChI key

ILLXEUXWCCUOCH-WDZFZDKYSA-N
CWT

wwPDB Information

Atom count

38 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-22

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned