Chemical Components in the PDB

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1NQ : Summary

Code

1NQ

One-letter code

X

Molecule name

N-{2-[1-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethyl}-N'-ethylthiophene-2,5-dicarboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{2-[1-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethyl}-N'-ethylthiophene-2,5-dicarboxamide
OpenEye OEToolkits 1.7.6 N2-[2-[1-(6-aminocarbonylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethyl]-N5-ethyl-thiophene-2,5-dicarboxamide

Formula

C22 H26 N6 O3 S2

Formal charge

0

Molecular weight

486.61 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c4sc(C(=O)NCCC3CCN(c2ncnc1c2sc(C(=O)N)c1)CC3)cc4)NCC
SMILES CACTVS 3.370 CCNC(=O)c1sc(cc1)C(=O)NCCC2CCN(CC2)c3ncnc4cc(sc34)C(N)=O
SMILES OpenEye OEToolkits 1.7.6 CCNC(=O)c1ccc(s1)C(=O)NCCC2CCN(CC2)c3c4c(cc(s4)C(=O)N)ncn3
Canonical SMILES CACTVS 3.370 CCNC(=O)c1sc(cc1)C(=O)NCCC2CCN(CC2)c3ncnc4cc(sc34)C(N)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CCNC(=O)c1ccc(s1)C(=O)NCCC2CCN(CC2)c3c4c(cc(s4)C(=O)N)ncn3

IUPAC InChI

InChI=1S/C22H26N6O3S2/c1-2-24-21(30)15-3-4-16(32-15)22(31)25-8-5-13-6-9-28(10-7-13)20-18-14(26-12-27-20)11-17(33-18)19(23)29/h3-4,11-13H,2,5-10H2,1H3,(H2,23,29)(H,24,30)(H,25,31)

IUPAC InChI key

IXDTWYVAYLILOL-UHFFFAOYSA-N
1NQ

wwPDB Information

Atom count

59 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-05

Last modified at

2013-04-19

Status

Released

Obsoleted

Not Assigned