Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

NTH : Summary

Code

NTH

One-letter code

X

Molecule name

SUCCINIC ACID MONO-(13-METHYL-3-OXO-2,3,6,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL) ESTER

Systematic names

ProgramVersionName
ACDLabs 10.04 4-oxo-4-{[(9beta,10alpha,13alpha,14beta,17alpha)-3-oxoestr-4-en-17-yl]oxy}butanoic acid
OpenEye OEToolkits 1.5.0 4-[[(8R,9S,10R,13S,14S,17R)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-4-oxo-butanoic acid

Formula

C22 H30 O5

Formal charge

0

Molecular weight

374.471 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCC(=O)OC2CCC1C4C(CCC12C)C3C(=CC(=O)CC3)CC4
SMILES CACTVS 3.341 C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[CH]34)[CH]1CC[CH]2OC(=O)CCC(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC12CCC3C(C1CCC2OC(=O)CCC(=O)O)CCC4=CC(=O)CCC34
Canonical SMILES CACTVS 3.341 C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@H]2OC(=O)CCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2OC(=O)CCC(=O)O)CCC4=CC(=O)CC[C@H]34

IUPAC InChI

InChI=1S/C22H30O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h12,15-19H,2-11H2,1H3,(H,24,25)/t15-,16+,17+,18-,19+,22-/m0/s1

IUPAC InChI key

IRQUJNVGEAJGSD-KIEDKLRZSA-N
NTH

wwPDB Information

Atom count

57 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned