Chemical Components in the PDB

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CCX : Summary

Code

CCX

One-letter code

X

Molecule name

3-cyano-N-{1-[4-(5-cyano-1H-indol-3-yl)butyl]piperidin-4-yl}-1H-indole-7-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-cyano-N-{1-[4-(5-cyano-1H-indol-3-yl)butyl]piperidin-4-yl}-1H-indole-7-carboxamide
OpenEye OEToolkits 1.7.0 3-cyano-N-[1-[4-(5-cyano-1H-indol-3-yl)butyl]piperidin-4-yl]-1H-indole-7-carboxamide

Formula

C28 H28 N6 O

Formal charge

0

Molecular weight

464.562 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#Cc2c1cccc(c1nc2)C(=O)NC5CCN(CCCCc4c3cc(C#N)ccc3nc4)CC5
SMILES CACTVS 3.370 O=C(NC1CCN(CCCCc2c[nH]c3ccc(cc23)C#N)CC1)c4cccc5c(c[nH]c45)C#N
SMILES OpenEye OEToolkits 1.7.0 c1cc2c(c[nH]c2c(c1)C(=O)NC3CCN(CC3)CCCCc4c[nH]c5c4cc(cc5)C#N)C#N
Canonical SMILES CACTVS 3.370 O=C(NC1CCN(CCCCc2c[nH]c3ccc(cc23)C#N)CC1)c4cccc5c(c[nH]c45)C#N
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc2c(c[nH]c2c(c1)C(=O)NC3CCN(CC3)CCCCc4c[nH]c5c4cc(cc5)C#N)C#N

IUPAC InChI

InChI=1S/C28H28N6O/c29-15-19-7-8-26-25(14-19)20(17-31-26)4-1-2-11-34-12-9-22(10-13-34)33-28(35)24-6-3-5-23-21(16-30)18-32-27(23)24/h3,5-8,14,17-18,22,31-32H,1-2,4,9-13H2,(H,33,35)

IUPAC InChI key

GVZDPXYOJHKYRC-UHFFFAOYSA-N
CCX

wwPDB Information

Atom count

63 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-03-04

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned