Chemical Components in the PDB

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7FQ : Summary

Code

7FQ

One-letter code

X

Molecule name

(9beta,13alpha,14beta,16alpha,17alpha)-16-[(4-methoxyphenyl)methyl]estra-1,3,5(10)-triene-3,17-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 (9beta,13alpha,14beta,16alpha,17alpha)-16-[(4-methoxyphenyl)methyl]estra-1,3,5(10)-triene-3,17-diol
OpenEye OEToolkits 2.0.6 (8~{R},9~{S},13~{S},14~{S},16~{R},17~{S})-16-[(4-methoxyphenyl)methyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

Formula

C26 H32 O3

Formal charge

0

Molecular weight

392.53 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc2c(cc1O)CCC3C2CCC4(C3CC(C4O)Cc5ccc(cc5)OC)C
SMILES CACTVS 3.385 COc1ccc(C[CH]2C[CH]3[CH]4CCc5cc(O)ccc5[CH]4CC[C]3(C)[CH]2O)cc1
SMILES OpenEye OEToolkits 2.0.6 CC12CCC3c4ccc(cc4CCC3C1CC(C2O)Cc5ccc(cc5)OC)O
Canonical SMILES CACTVS 3.385 COc1ccc(C[C@H]2C[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]3(C)[C@H]2O)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@@H]([C@@H]2O)Cc5ccc(cc5)OC)O

IUPAC InChI

InChI=1S/C26H32O3/c1-26-12-11-22-21-10-6-19(27)14-17(21)5-9-23(22)24(26)15-18(25(26)28)13-16-3-7-20(29-2)8-4-16/h3-4,6-8,10,14,18,22-25,27-28H,5,9,11-13,15H2,1-2H3/t18-,22+,23+,24-,25-,26-/m0/s1

IUPAC InChI key

BREKPNLFASZYNM-NIPAYODJSA-N
7FQ

wwPDB Information

Atom count

61 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-10-18

Last modified at

2017-01-13

Status

Released

Obsoleted

Not Assigned