Chemical Components in the PDB

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FKB : Summary

Code

FKB

One-letter code

X

Molecule name

(2~{R})-3-[7-azanyl-5-(cyclohexylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]-2-cyano-propanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{R})-3-[7-azanyl-5-(cyclohexylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]-2-cyano-propanamide

Formula

C14 H19 N9 O

Formal charge

0

Molecular weight

329.36 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC(=O)[CH](Cc1nn2c(N)nc(NC3CCCCC3)nc2n1)C#N
SMILES OpenEye OEToolkits 2.0.6 C1CCC(CC1)Nc2nc(n3c(n2)nc(n3)CC(C#N)C(=O)N)N
Canonical SMILES CACTVS 3.385 NC(=O)[C@H](Cc1nn2c(N)nc(NC3CCCCC3)nc2n1)C#N
Canonical SMILES OpenEye OEToolkits 2.0.6 C1CCC(CC1)Nc2nc(n3c(n2)nc(n3)C[C@H](C#N)C(=O)N)N

IUPAC InChI

InChI=1S/C14H19N9O/c15-7-8(11(16)24)6-10-19-14-21-13(20-12(17)23(14)22-10)18-9-4-2-1-3-5-9/h8-9H,1-6H2,(H2,16,24)(H3,17,18,19,20,21,22)/t8-/m1/s1

IUPAC InChI key

PQPBZNWOHODPRV-MRVPVSSYSA-N
FKB

wwPDB Information

Atom count

43 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-16

Last modified at

2019-05-10

Status

Released

Obsoleted

Not Assigned