Chemical Components in the PDB

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E04 : Summary

Code

E04

One-letter code

X

Molecule name

3-CARBOXAMIDO-1,3,5(10)-ESTRATRIEN-17(R)-SPIRO-2'(5',5'-DIMETHYL-6'OXO)TETRAHYDROPYRAN

Systematic names

ProgramVersionName
ACDLabs 10.04 (8R,9S,13S,14S,17R)-5',5',13-trimethyl-6'-oxo-3',4',5',6,6',7,8,9,11,12,13,14,15,16-tetradecahydrospiro[cyclopenta[a]phenanthrene-17,2'-pyran]-3-carboxamide
OpenEye OEToolkits 1.5.0 (8R,9S,13S,14S,17R)-5',5',13-trimethyl-6'-oxo-spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxane]-3-carboxamide

Formula

C25 H33 N O3

Formal charge

0

Molecular weight

395.534 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N)c1cc3c(cc1)C2CCC5(C(C2CC3)CCC54OC(=O)C(C)(C)CC4)C
SMILES CACTVS 3.341 CC1(C)CC[C]2(CC[CH]3[CH]4CCc5cc(ccc5[CH]4CC[C]23C)C(N)=O)OC1=O
SMILES OpenEye OEToolkits 1.5.0 CC1(CCC2(CCC3C2(CCC4C3CCc5c4ccc(c5)C(=O)N)C)OC1=O)C
Canonical SMILES CACTVS 3.341 CC1(C)CC[C@@]2(CC[C@H]3[C@@H]4CCc5cc(ccc5[C@H]4CC[C@]23C)C(N)=O)OC1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1(CC[C@@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCc5c4ccc(c5)C(=O)N)C)OC1=O)C

IUPAC InChI

InChI=1S/C25H33NO3/c1-23(2)12-13-25(29-22(23)28)11-9-20-19-7-4-15-14-16(21(26)27)5-6-17(15)18(19)8-10-24(20,25)3/h5-6,14,18-20H,4,7-13H2,1-3H3,(H2,26,27)/t18-,19-,20+,24+,25-/m1/s1

IUPAC InChI key

YVAJWBACBRSVPR-NDUHRLLKSA-N
E04

wwPDB Information

Atom count

62 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-06-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned