Chemical Components in the PDB

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2KL : Summary

Code

2KL

One-letter code

X

Molecule name

2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide

Systematic names

ProgramVersionName
ACDLabs 11.02 2-amino-4-{2,4-dichloro-5-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
OpenEye OEToolkits 1.6.1 2-azanyl-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-N-ethyl-thieno[2,3-d]pyrimidine-6-carboxamide

Formula

C21 H23 Cl2 N5 O2 S

Formal charge

0

Molecular weight

480.411 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 Clc4c(OCCN1CCCC1)cc(c2nc(nc3sc(cc23)C(=O)NCC)N)c(Cl)c4
SMILES CACTVS 3.352 CCNC(=O)c1sc2nc(N)nc(c3cc(OCCN4CCCC4)c(Cl)cc3Cl)c2c1
SMILES OpenEye OEToolkits 1.7.0 CCNC(=O)c1cc2c(nc(nc2s1)N)c3cc(c(cc3Cl)Cl)OCCN4CCCC4
Canonical SMILES CACTVS 3.352 CCNC(=O)c1sc2nc(N)nc(c3cc(OCCN4CCCC4)c(Cl)cc3Cl)c2c1
Canonical SMILES OpenEye OEToolkits 1.7.0 CCNC(=O)c1cc2c(nc(nc2s1)N)c3cc(c(cc3Cl)Cl)OCCN4CCCC4

IUPAC InChI

InChI=1S/C21H23Cl2N5O2S/c1-2-25-19(29)17-10-13-18(26-21(24)27-20(13)31-17)12-9-16(15(23)11-14(12)22)30-8-7-28-5-3-4-6-28/h9-11H,2-8H2,1H3,(H,25,29)(H2,24,26,27)

IUPAC InChI key

WJUNQSYQHHIVFX-UHFFFAOYSA-N
2KL

wwPDB Information

Atom count

54 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-05-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned