Chemical Components in the PDB

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B10 : Summary

Code

B10

One-letter code

X

Molecule name

N-{5-tert-butyl-2-methoxy-3-[({4-[6-(morpholin-4-ylmethyl)pyridin-3-yl]naphthalen-1-yl}carbamoyl)amino]phenyl}methanesulfonamide

Systematic names

ProgramVersionName
ACDLabs 10.04 N-{5-tert-butyl-2-methoxy-3-[({4-[6-(morpholin-4-ylmethyl)pyridin-3-yl]naphthalen-1-yl}carbamoyl)amino]phenyl}methanesulfonamide
OpenEye OEToolkits 1.5.0 1-[5-tert-butyl-2-methoxy-3-(methylsulfonylamino)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)pyridin-3-yl]naphthalen-1-yl]urea

Formula

C33 H39 N5 O5 S

Formal charge

0

Molecular weight

617.758 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(Nc1cc(cc(c1OC)NC(=O)Nc3c2c(cccc2)c(cc3)c4ccc(nc4)CN5CCOCC5)C(C)(C)C)C
SMILES CACTVS 3.341 COc1c(NC(=O)Nc2ccc(c3ccc(CN4CCOCC4)nc3)c5ccccc25)cc(cc1N[S](C)(=O)=O)C(C)(C)C
SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)c1cc(c(c(c1)NS(=O)(=O)C)OC)NC(=O)Nc2ccc(c3c2cccc3)c4ccc(nc4)CN5CCOCC5
Canonical SMILES CACTVS 3.341 COc1c(NC(=O)Nc2ccc(c3ccc(CN4CCOCC4)nc3)c5ccccc25)cc(cc1N[S](C)(=O)=O)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)c1cc(c(c(c1)NS(=O)(=O)C)OC)NC(=O)Nc2ccc(c3c2cccc3)c4ccc(nc4)CN5CCOCC5

IUPAC InChI

InChI=1S/C33H39N5O5S/c1-33(2,3)23-18-29(31(42-4)30(19-23)37-44(5,40)41)36-32(39)35-28-13-12-25(26-8-6-7-9-27(26)28)22-10-11-24(34-20-22)21-38-14-16-43-17-15-38/h6-13,18-20,37H,14-17,21H2,1-5H3,(H2,35,36,39)

IUPAC InChI key

KLPFPTSVYVEKOL-UHFFFAOYSA-N
B10

wwPDB Information

Atom count

83 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-03-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned