Chemical Components in the PDB

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S22 : Summary

Code

S22

One-letter code

X

Molecule name

1-(4-(4-(2-(isopropylsulfonyl)phenylamino)-1H-pyrrolo[2,3-b]pyridin-6-ylamino)-3-methoxyphenyl)piperidin-4-ol

Systematic names

ProgramVersionName
ACDLabs 10.04 1-(3-methoxy-4-{[4-({2-[(1-methylethyl)sulfonyl]phenyl}amino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}phenyl)piperidin-4-ol
OpenEye OEToolkits 1.5.0 1-[3-methoxy-4-[[4-[(2-propan-2-ylsulfonylphenyl)amino]-1H-pyrrolo[3,2-e]pyridin-6-yl]amino]phenyl]piperidin-4-ol

Formula

C28 H33 N5 O4 S

Formal charge

0

Molecular weight

535.658 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(c1ccccc1Nc2cc(nc3c2ccn3)Nc4c(OC)cc(cc4)N5CCC(O)CC5)C(C)C
SMILES CACTVS 3.341 COc1cc(ccc1Nc2cc(Nc3ccccc3[S](=O)(=O)C(C)C)c4cc[nH]c4n2)N5CCC(O)CC5
SMILES OpenEye OEToolkits 1.5.0 CC(C)S(=O)(=O)c1ccccc1Nc2cc(nc3c2cc[nH]3)Nc4ccc(cc4OC)N5CCC(CC5)O
Canonical SMILES CACTVS 3.341 COc1cc(ccc1Nc2cc(Nc3ccccc3[S](=O)(=O)C(C)C)c4cc[nH]c4n2)N5CCC(O)CC5
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)S(=O)(=O)c1ccccc1Nc2cc(nc3c2cc[nH]3)Nc4ccc(cc4OC)N5CCC(CC5)O

IUPAC InChI

InChI=1S/C28H33N5O4S/c1-18(2)38(35,36)26-7-5-4-6-23(26)30-24-17-27(32-28-21(24)10-13-29-28)31-22-9-8-19(16-25(22)37-3)33-14-11-20(34)12-15-33/h4-10,13,16-18,20,34H,11-12,14-15H2,1-3H3,(H3,29,30,31,32)

IUPAC InChI key

NMJMRSQTDLRCRQ-UHFFFAOYSA-N
S22

wwPDB Information

Atom count

71 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-03-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned