Chemical Components in the PDB

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KRD : Summary

Code

KRD

One-letter code

X

Molecule name

2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)acetamide
OpenEye OEToolkits 2.0.6 2-[4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]ethanamide

Formula

C19 H18 Cl N5 O

Formal charge

0

Molecular weight

367.832 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cccc(c1)c2nc(nc(n2)Nc3ccc(cc3)CC(N)=O)CC
SMILES CACTVS 3.385 CCc1nc(Nc2ccc(CC(N)=O)cc2)nc(n1)c3cccc(Cl)c3
SMILES OpenEye OEToolkits 2.0.6 CCc1nc(nc(n1)Nc2ccc(cc2)CC(=O)N)c3cccc(c3)Cl
Canonical SMILES CACTVS 3.385 CCc1nc(Nc2ccc(CC(N)=O)cc2)nc(n1)c3cccc(Cl)c3
Canonical SMILES OpenEye OEToolkits 2.0.6 CCc1nc(nc(n1)Nc2ccc(cc2)CC(=O)N)c3cccc(c3)Cl

IUPAC InChI

InChI=1S/C19H18ClN5O/c1-2-17-23-18(13-4-3-5-14(20)11-13)25-19(24-17)22-15-8-6-12(7-9-15)10-16(21)26/h3-9,11H,2,10H2,1H3,(H2,21,26)(H,22,23,24,25)

IUPAC InChI key

GVEYRZKCFLDNIU-UHFFFAOYSA-N
KRD

wwPDB Information

Atom count

44 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-09

Last modified at

2019-05-03

Status

Released

Obsoleted

Not Assigned