Chemical Components in the PDB

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667 : Summary

Code

667

One-letter code

X

Molecule name

6-OXO-8,9,10,11-TETRAHYDRO-7H-CYCLOHEPTA[C][1]BENZOPYRAN-3-O-SULFAMATE

Systematic names

ProgramVersionName
ACDLabs 10.04 6-oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]chromen-3-yl sulfamate

Formula

C14 H15 N O5 S

Formal charge

0

Molecular weight

309.338 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(Oc1cc2OC(=O)C3=C(c2cc1)CCCCC3)N
SMILES CACTVS 3.341 N[S](=O)(=O)Oc1ccc2C3=C(CCCCC3)C(=O)Oc2c1
SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1OS(=O)(=O)N)OC(=O)C3=C2CCCCC3
Canonical SMILES CACTVS 3.341 N[S](=O)(=O)Oc1ccc2C3=C(CCCCC3)C(=O)Oc2c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1OS(=O)(=O)N)OC(=O)C3=C2CCCCC3

IUPAC InChI

InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)

IUPAC InChI key

DSLPMJSGSBLWRE-UHFFFAOYSA-N
667

wwPDB Information

Atom count

36 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-09-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned