Chemical Components in the PDB

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CTF : Summary

Code

CTF

One-letter code

X

Molecule name

(17beta)-17-(cyanomethyl)-2-methoxyestra-1(10),2,4-trien-3-yl sulfamate

Systematic names

ProgramVersionName
ACDLabs 10.04 (17beta)-17-(cyanomethyl)-2-methoxyestra-1(10),2,4-trien-3-yl sulfamate
OpenEye OEToolkits 1.5.0 [(8S,9S,13R,14S,17R)-17-(cyanomethyl)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate

Formula

C21 H28 N2 O4 S

Formal charge

0

Molecular weight

404.523 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(Oc1cc3c(cc1OC)C2CCC4(C(CCC4C2CC3)CC#N)C)N
SMILES CACTVS 3.341 COc1cc2[CH]3CC[C]4(C)[CH](CC[CH]4[CH]3CCc2cc1O[S](N)(=O)=O)CC#N
SMILES OpenEye OEToolkits 1.5.0 CC12CCC3c4cc(c(cc4CCC3C1CCC2CC#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)CC#N
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@]12CC[C@@H]3c4cc(c(cc4CC[C@H]3[C@@H]1CC[C@@H]2CC#N)OS(=O)(=O)N)OC

IUPAC InChI

InChI=1S/C21H28N2O4S/c1-21-9-7-15-16(18(21)6-4-14(21)8-10-22)5-3-13-11-20(27-28(23,24)25)19(26-2)12-17(13)15/h11-12,14-16,18H,3-9H2,1-2H3,(H2,23,24,25)/t14-,15+,16-,18+,21-/m1/s1

IUPAC InChI key

NTSPHKOMJMBWOU-NNKXXINSSA-N
CTF

wwPDB Information

Atom count

56 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-11-22

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned