Chemical Components in the PDB

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1KO : Summary

Code

1KO

One-letter code

X

Molecule name

2-(4-chlorophenyl)-8-[(3S)-piperidin-3-ylamino]imidazo[1,2-c]pyrimidine-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(4-chlorophenyl)-8-[(3S)-piperidin-3-ylamino]imidazo[1,2-c]pyrimidine-5-carboxamide
OpenEye OEToolkits 1.7.6 2-(4-chlorophenyl)-8-[[(3S)-piperidin-3-yl]amino]imidazo[1,2-c]pyrimidine-5-carboxamide

Formula

C18 H19 Cl N6 O

Formal charge

0

Molecular weight

370.836 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc4ccc(c1nc2c(cnc(C(=O)N)n2c1)NC3CCCNC3)cc4
SMILES CACTVS 3.370 NC(=O)c1ncc(N[CH]2CCCNC2)c3nc(cn13)c4ccc(Cl)cc4
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1c2cn3c(n2)c(cnc3C(=O)N)NC4CCCNC4)Cl
Canonical SMILES CACTVS 3.370 NC(=O)c1ncc(N[C@H]2CCCNC2)c3nc(cn13)c4ccc(Cl)cc4
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1c2cn3c(n2)c(cnc3C(=O)N)N[C@H]4CCCNC4)Cl

IUPAC InChI

InChI=1S/C18H19ClN6O/c19-12-5-3-11(4-6-12)15-10-25-17(24-15)14(9-22-18(25)16(20)26)23-13-2-1-7-21-8-13/h3-6,9-10,13,21,23H,1-2,7-8H2,(H2,20,26)/t13-/m0/s1

IUPAC InChI key

VUQDZGWRLHHYTB-ZDUSSCGKSA-N
1KO

wwPDB Information

Atom count

45 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-11

Last modified at

2013-04-12

Status

Released

Obsoleted

Not Assigned