Chemical Components in the PDB

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2S0 : Summary

Code

2S0

One-letter code

X

Molecule name

[(8S,11R,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopen ta[a]phenanthren-17-yl] acetate

Synonyms

ulipristal acetate

Systematic names

ProgramVersionName
ACDLabs 12.01 (11alpha,13alpha,17beta)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-oxoestra-4,9-dien-17-yl acetate
OpenEye OEToolkits 1.7.6 [(8S,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-ethanoyl-13-methyl-3-oxidanylidene-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] ethanoate

Formula

C30 H37 N O4

Formal charge

0

Molecular weight

475.619 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C5C=C1C(=C3C(CC1)C4C(C)(CC3c2ccc(N(C)C)cc2)C(OC(=O)C)(C(=O)C)CC4)CC5
SMILES CACTVS 3.385 CN(C)c1ccc(cc1)[CH]2C[C]3(C)[CH](CC[C]3(OC(C)=O)C(C)=O)[CH]4CCC5=CC(=O)CCC5=C24
SMILES OpenEye OEToolkits 1.7.6 CC(=O)C1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)c5ccc(cc5)N(C)C)C)OC(=O)C
Canonical SMILES CACTVS 3.385 CN(C)c1ccc(cc1)[C@H]2C[C@@]3(C)[C@@H](CC[C@]3(OC(C)=O)C(C)=O)[C@@H]4CCC5=CC(=O)CCC5=C24
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)c5ccc(cc5)N(C)C)C)OC(=O)C

IUPAC InChI

InChI=1S/C30H37NO4/c1-18(32)30(35-19(2)33)15-14-27-25-12-8-21-16-23(34)11-13-24(21)28(25)26(17-29(27,30)3)20-6-9-22(10-7-20)31(4)5/h6-7,9-10,16,25-27H,8,11-15,17H2,1-5H3/t25-,26+,27-,29-,30-/m0/s1

IUPAC InChI key

OOLLAFOLCSJHRE-ZHAKMVSLSA-N
2S0

wwPDB Information

Atom count

72 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-06-19

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned