Chemical Components in the PDB

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1JC : Summary

Code

1JC

One-letter code

X

Molecule name

1-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl}-N-(pyridin-2-ylmethyl)methanesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl}-N-(pyridin-2-ylmethyl)methanesulfonamide
OpenEye OEToolkits 1.7.6 1-[11-oxidanylidene-2-(1-piperidin-4-ylpyrazol-4-yl)benzo[4,5]cyclohepta[1,2-b]pyridin-9-yl]-N-(pyridin-2-ylmethyl)methanesulfonamide

Formula

C29 H28 N6 O3 S

Formal charge

0

Molecular weight

540.636 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(NCc1ncccc1)Cc5cc6C(=O)c4cc(c2cn(nc2)C3CCNCC3)cnc4C=Cc6cc5
SMILES CACTVS 3.370 O=C1c2cc(C[S](=O)(=O)NCc3ccccn3)ccc2C=Cc4ncc(cc14)c5cnn(c5)C6CCNCC6
SMILES OpenEye OEToolkits 1.7.6 c1ccnc(c1)CNS(=O)(=O)Cc2ccc3c(c2)C(=O)c4cc(cnc4C=C3)c5cnn(c5)C6CCNCC6
Canonical SMILES CACTVS 3.370 O=C1c2cc(C[S](=O)(=O)NCc3ccccn3)ccc2C=Cc4ncc(cc14)c5cnn(c5)C6CCNCC6
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccnc(c1)CNS(=O)(=O)Cc2ccc3c(c2)C(=O)c4cc(cnc4C=C3)c5cnn(c5)C6CCNCC6

IUPAC InChI

InChI=1S/C29H28N6O3S/c36-29-26-13-20(19-39(37,38)34-17-24-3-1-2-10-31-24)4-5-21(26)6-7-28-27(29)14-22(15-32-28)23-16-33-35(18-23)25-8-11-30-12-9-25/h1-7,10,13-16,18,25,30,34H,8-9,11-12,17,19H2

IUPAC InChI key

GVFOWLBJJRVCFI-UHFFFAOYSA-N
1JC

wwPDB Information

Atom count

67 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-14

Last modified at

2013-12-06

Status

Released

Obsoleted

Not Assigned