Chemical Components in the PDB

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AK6 : Summary

Code

AK6

One-letter code

X

Molecule name

4-methoxy-N-phenyl-3-({3-[(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)sulfanyl]propanoyl}amino)benzamide

Systematic names

ProgramVersionName
ACDLabs 10.04 4-methoxy-N-phenyl-3-({3-[(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)sulfanyl]propanoyl}amino)benzamide
OpenEye OEToolkits 1.5.0 4-methoxy-N-phenyl-3-[3-(1H-pyrrolo[3,2-e]pyridin-5-ylmethylsulfanyl)propanoylamino]benzamide

Formula

C25 H24 N4 O3 S

Formal charge

0

Molecular weight

460.548 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc1ccccc1)c2cc(c(OC)cc2)NC(=O)CCSCc3cc4c(nc3)ncc4
SMILES CACTVS 3.341 COc1ccc(cc1NC(=O)CCSCc2cnc3[nH]ccc3c2)C(=O)Nc4ccccc4
SMILES OpenEye OEToolkits 1.5.0 COc1ccc(cc1NC(=O)CCSCc2cc3cc[nH]c3nc2)C(=O)Nc4ccccc4
Canonical SMILES CACTVS 3.341 COc1ccc(cc1NC(=O)CCSCc2cnc3[nH]ccc3c2)C(=O)Nc4ccccc4
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1ccc(cc1NC(=O)CCSCc2cc3cc[nH]c3nc2)C(=O)Nc4ccccc4

IUPAC InChI

InChI=1S/C25H24N4O3S/c1-32-22-8-7-19(25(31)28-20-5-3-2-4-6-20)14-21(22)29-23(30)10-12-33-16-17-13-18-9-11-26-24(18)27-15-17/h2-9,11,13-15H,10,12,16H2,1H3,(H,26,27)(H,28,31)(H,29,30)

IUPAC InChI key

NNMDRKWRQGOYCR-UHFFFAOYSA-N
AK6

wwPDB Information

Atom count

57 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-06-24

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned