Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

P7A : Summary

Code

P7A

One-letter code

X

Molecule name

1-[5-tert-butyl-2-(1,1-dioxidothiomorpholin-4-yl)thiophen-3-yl]-3-naphthalen-1-ylurea

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[5-tert-butyl-2-(1,1-dioxidothiomorpholin-4-yl)thiophen-3-yl]-3-naphthalen-1-ylurea
OpenEye OEToolkits 1.7.0 1-[5-tert-butyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)thiophen-3-yl]-3-naphthalen-1-yl-urea

Formula

C23 H27 N3 O3 S2

Formal charge

0

Molecular weight

457.609 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S4(=O)CCN(c1sc(cc1NC(=O)Nc3c2ccccc2ccc3)C(C)(C)C)CC4
SMILES CACTVS 3.370 CC(C)(C)c1sc(N2CC[S](=O)(=O)CC2)c(NC(=O)Nc3cccc4ccccc34)c1
SMILES OpenEye OEToolkits 1.7.0 CC(C)(C)c1cc(c(s1)N2CCS(=O)(=O)CC2)NC(=O)Nc3cccc4c3cccc4
Canonical SMILES CACTVS 3.370 CC(C)(C)c1sc(N2CC[S](=O)(=O)CC2)c(NC(=O)Nc3cccc4ccccc34)c1
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)(C)c1cc(c(s1)N2CCS(=O)(=O)CC2)NC(=O)Nc3cccc4c3cccc4

IUPAC InChI

InChI=1S/C23H27N3O3S2/c1-23(2,3)20-15-19(21(30-20)26-11-13-31(28,29)14-12-26)25-22(27)24-18-10-6-8-16-7-4-5-9-17(16)18/h4-10,15H,11-14H2,1-3H3,(H2,24,25,27)

IUPAC InChI key

VRPGNWGNMYKKMF-UHFFFAOYSA-N
P7A

wwPDB Information

Atom count

58 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-10-13

Last modified at

2011-10-07

Status

Released

Obsoleted

Not Assigned