Chemical Components in the PDB

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B9C : Summary

Code

B9C

One-letter code

X

Molecule name

N-{2-[({3-[6-(piperazin-1-yl)pyridin-3-yl]-1H-indazol-5-yl}amino)methyl]phenyl}methanesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{2-[({3-[6-(piperazin-1-yl)pyridin-3-yl]-1H-indazol-5-yl}amino)methyl]phenyl}methanesulfonamide
OpenEye OEToolkits 2.0.6 ~{N}-[2-[[[3-(6-piperazin-1-ylpyridin-3-yl)-1~{H}-indazol-5-yl]amino]methyl]phenyl]methanesulfonamide

Formula

C24 H27 N7 O2 S

Formal charge

0

Molecular weight

477.582 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1N(CCNC1)c2ncc(cc2)c3nnc4c3cc(cc4)NCc5ccccc5NS(C)(=O)=O
SMILES CACTVS 3.385 C[S](=O)(=O)Nc1ccccc1CNc2ccc3[nH]nc(c4ccc(nc4)N5CCNCC5)c3c2
SMILES OpenEye OEToolkits 2.0.6 CS(=O)(=O)Nc1ccccc1CNc2ccc3c(c2)c(n[nH]3)c4ccc(nc4)N5CCNCC5
Canonical SMILES CACTVS 3.385 C[S](=O)(=O)Nc1ccccc1CNc2ccc3[nH]nc(c4ccc(nc4)N5CCNCC5)c3c2
Canonical SMILES OpenEye OEToolkits 2.0.6 CS(=O)(=O)Nc1ccccc1CNc2ccc3c(c2)c(n[nH]3)c4ccc(nc4)N5CCNCC5

IUPAC InChI

InChI=1S/C24H27N7O2S/c1-34(32,33)30-21-5-3-2-4-17(21)15-26-19-7-8-22-20(14-19)24(29-28-22)18-6-9-23(27-16-18)31-12-10-25-11-13-31/h2-9,14,16,25-26,30H,10-13,15H2,1H3,(H,28,29)

IUPAC InChI key

ZTJQDVXGJTWIGK-UHFFFAOYSA-N
B9C

wwPDB Information

Atom count

61 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-25

Last modified at

2019-07-12

Status

Released

Obsoleted

Not Assigned