Chemical Components in the PDB

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PO1 : Summary

Code

PO1

One-letter code

X

Molecule name

(9BETA,13ALPHA,14BETA,17ALPHA)-2-METHOXYESTRA-1,3,5(10)-TRIENE-3,17-DIYL DISULFAMATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (9beta,17beta)-2-methoxyestra-1,3,5(10)-triene-3,17-diyl disulfamate
OpenEye OEToolkits 1.5.0 [(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-17-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate

Formula

C19 H28 N2 O7 S2

Formal charge

0

Molecular weight

460.565 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(Oc1cc4c(cc1OC)C3CCC2(C(CCC2OS(=O)(=O)N)C3CC4)C)N
SMILES CACTVS 3.341 COc1cc2[CH]3CC[C]4(C)[CH](CC[CH]4[CH]3CCc2cc1O[S](N)(=O)=O)O[S](N)(=O)=O
SMILES OpenEye OEToolkits 1.5.0 CC12CCC3c4cc(c(cc4CCC3C1CCC2OS(=O)(=O)N)OS(=O)(=O)N)OC
Canonical SMILES CACTVS 3.341 COc1cc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCc2cc1O[S](N)(=O)=O)O[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@]12CC[C@@H]3c4cc(c(cc4CC[C@H]3[C@@H]1CC[C@@H]2OS(=O)(=O)N)OS(=O)(=O)N)OC

IUPAC InChI

InChI=1S/C19H28N2O7S2/c1-19-8-7-12-13(15(19)5-6-18(19)28-30(21,24)25)4-3-11-9-17(27-29(20,22)23)16(26-2)10-14(11)12/h9-10,12-13,15,18H,3-8H2,1-2H3,(H2,20,22,23)(H2,21,24,25)/t12-,13+,15-,18-,19-/m0/s1

IUPAC InChI key

AQSNIXKAKUZPSI-SSTWWWIQSA-N
PO1

wwPDB Information

Atom count

58 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-04-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned