Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

K3X : Summary

Code

K3X

One-letter code

X

Molecule name

[(3~{R})-3-azanylpiperidin-1-yl]-[2-[1-[(4-fluorophenyl)methyl]indol-2-yl]-3-methyl-imidazo[1,2-a]pyridin-7-yl]methanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(3~{R})-3-azanylpiperidin-1-yl]-[2-[1-[(4-fluorophenyl)methyl]indol-2-yl]-3-methyl-imidazo[1,2-a]pyridin-7-yl]methanone

Formula

C29 H28 F N5 O

Formal charge

0

Molecular weight

481.564 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1n2ccc(cc2nc1c3cc4ccccc4n3Cc5ccc(F)cc5)C(=O)N6CCC[CH](N)C6
SMILES OpenEye OEToolkits 2.0.7 Cc1c(nc2n1ccc(c2)C(=O)N3CCCC(C3)N)c4cc5ccccc5n4Cc6ccc(cc6)F
Canonical SMILES CACTVS 3.385 Cc1n2ccc(cc2nc1c3cc4ccccc4n3Cc5ccc(F)cc5)C(=O)N6CCC[C@@H](N)C6
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(nc2n1ccc(c2)C(=O)N3CCC[C@H](C3)N)c4cc5ccccc5n4Cc6ccc(cc6)F

IUPAC InChI

InChI=1S/C29H28FN5O/c1-19-28(32-27-16-22(12-14-34(19)27)29(36)33-13-4-6-24(31)18-33)26-15-21-5-2-3-7-25(21)35(26)17-20-8-10-23(30)11-9-20/h2-3,5,7-12,14-16,24H,4,6,13,17-18,31H2,1H3/t24-/m1/s1

IUPAC InChI key

DUVCPNSLXBKGOK-XMMPIXPASA-N
K3X

wwPDB Information

Atom count

64 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-07

Last modified at

2023-03-24

Status

Released

Obsoleted

Not Assigned