Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

ECO : Summary

Code

ECO

One-letter code

X

Molecule name

ESTRADIOL-6 CARBOXYL-METHYL-OXIME

Systematic names

ProgramVersionName
ACDLabs 10.04 ({[(6E,9beta,17beta)-3,17-dihydroxyestra-1,3,5(10)-trien-6-ylidene]amino}oxy)acetic acid
OpenEye OEToolkits 1.5.0 2-[[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxyethanoic acid

Formula

C20 H25 N O5

Formal charge

0

Molecular weight

359.416 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CO\N=C4\c1cc(O)ccc1C3CCC2(C(CCC2O)C3C4)C
SMILES CACTVS 3.341 C[C]12CC[CH]3[CH](CC(=NOCC(O)=O)c4cc(O)ccc34)[CH]1CC[CH]2O
SMILES OpenEye OEToolkits 1.5.0 CC12CCC3c4ccc(cc4C(=NOCC(=O)O)CC3C1CCC2O)O
Canonical SMILES CACTVS 3.341 C[C@]12CC[C@H]3[C@@H](CC(=N\OCC(O)=O)/c4cc(O)ccc34)[C@@H]1CC[C@@H]2O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@]12CC[C@@H]3c4ccc(cc4C(=NOCC(=O)O)C[C@H]3[C@@H]1CC[C@@H]2O)O

IUPAC InChI

InChI=1S/C20H25NO5/c1-20-7-6-13-12-3-2-11(22)8-15(12)17(21-26-10-19(24)25)9-14(13)16(20)4-5-18(20)23/h2-3,8,13-14,16,18,22-23H,4-7,9-10H2,1H3,(H,24,25)/b21-17+/t13-,14-,16+,18+,20+/m1/s1

IUPAC InChI key

AWARIMYXKAIIGO-FIIMHDCBSA-N
ECO

wwPDB Information

Atom count

51 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-10-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned