Chemical Components in the PDB

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6WJ : Summary

Code

6WJ

One-letter code

X

Molecule name

1-(cyclopropylmethyl)-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]quinazoline-2,4-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 1-(cyclopropylmethyl)-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]quinazoline-2,4-dione

Formula

C21 H26 N4 O4 S2

Formal charge

0

Molecular weight

462.586 Da

SMILES

TypeProgramVersionDescriptor
SMILES OpenEye OEToolkits 2.0.6 Cc1ncc(s1)CN2C(=O)c3cc(ccc3N(C2=O)CC4CC4)S(NC5(CC5)C)(O)O
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ncc(s1)CN2C(=O)c3cc(ccc3N(C2=O)CC4CC4)S(NC5(CC5)C)(O)O

IUPAC InChI

InChI=1S/C21H26N4O4S2/c1-13-22-10-15(30-13)12-25-19(26)17-9-16(31(28,29)23-21(2)7-8-21)5-6-18(17)24(20(25)27)11-14-3-4-14/h5-6,9-10,14,23,28-29H,3-4,7-8,11-12H2,1-2H3

IUPAC InChI key

CFFVPUNLEJMDHZ-UHFFFAOYSA-N
6WJ

wwPDB Information

Atom count

57 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-07-11

Last modified at

2016-10-07

Status

Released

Obsoleted

Not Assigned