Chemical Components in the PDB

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3NW : Summary

Code

3NW

One-letter code

X

Molecule name

1-[2-(2-{[2-(dimethylamino)ethyl]amino}-6-{2-[(1-methylethyl)amino]-1,3-thiazol-5-yl}pyrimidin-4-yl)benzyl]-3-ethylurea

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[2-(2-{[2-(dimethylamino)ethyl]amino}-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl)benzyl]-3-ethylurea
OpenEye OEToolkits 1.7.0 1-[[2-[2-(2-dimethylaminoethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]-3-ethyl-urea

Formula

C24 H34 N8 O S

Formal charge

0

Molecular weight

482.645 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCC)NCc1ccccc1c3nc(nc(c2sc(nc2)NC(C)C)c3)NCCN(C)C
SMILES CACTVS 3.370 CCNC(=O)NCc1ccccc1c2cc(nc(NCCN(C)C)n2)c3sc(NC(C)C)nc3
SMILES OpenEye OEToolkits 1.7.0 CCNC(=O)NCc1ccccc1c2cc(nc(n2)NCCN(C)C)c3cnc(s3)NC(C)C
Canonical SMILES CACTVS 3.370 CCNC(=O)NCc1ccccc1c2cc(nc(NCCN(C)C)n2)c3sc(NC(C)C)nc3
Canonical SMILES OpenEye OEToolkits 1.7.0 CCNC(=O)NCc1ccccc1c2cc(nc(n2)NCCN(C)C)c3cnc(s3)NC(C)C

IUPAC InChI

InChI=1S/C24H34N8OS/c1-6-25-23(33)27-14-17-9-7-8-10-18(17)19-13-20(21-15-28-24(34-21)29-16(2)3)31-22(30-19)26-11-12-32(4)5/h7-10,13,15-16H,6,11-12,14H2,1-5H3,(H,28,29)(H2,25,27,33)(H,26,30,31)

IUPAC InChI key

JQWPDTBHOVYRPB-UHFFFAOYSA-N
3NW

wwPDB Information

Atom count

68 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-07-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned