Chemical Components in the PDB

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7FR : Summary

Code

7FR

One-letter code

X

Molecule name

(9beta,13alpha,17Z)-17-{[4-(propan-2-yl)phenyl]imino}estra-1,3,5(10)-trien-3-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (9beta,13alpha,17Z)-17-{[4-(propan-2-yl)phenyl]imino}estra-1,3,5(10)-trien-3-ol
OpenEye OEToolkits 2.0.6 (8~{R},9~{S},13~{S},14~{S},17~{Z})-13-methyl-17-(4-propan-2-ylphenyl)imino-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-3-ol

Formula

C27 H33 N O

Formal charge

0

Molecular weight

387.557 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc3c(cc1O)CCC4C2CCC(\C2(C)CCC34)=N\c5ccc(cc5)C(C)C
SMILES CACTVS 3.385 CC(C)c1ccc(cc1)N=C2CC[CH]3[CH]4CCc5cc(O)ccc5[CH]4CC[C]23C
SMILES OpenEye OEToolkits 2.0.6 CC(C)c1ccc(cc1)N=C2CCC3C2(CCC4C3CCc5c4ccc(c5)O)C
Canonical SMILES CACTVS 3.385 CC(C)c1ccc(cc1)N=C2CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)c1ccc(cc1)/N=C\2/CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCc5c4ccc(c5)O)C

IUPAC InChI

InChI=1S/C27H33NO/c1-17(2)18-4-7-20(8-5-18)28-26-13-12-25-24-10-6-19-16-21(29)9-11-22(19)23(24)14-15-27(25,26)3/h4-5,7-9,11,16-17,23-25,29H,6,10,12-15H2,1-3H3/b28-26-/t23-,24-,25+,27+/m1/s1

IUPAC InChI key

CTWOLQRQVWTFGD-WTQQAOPHSA-N
7FR

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

2016-10-18

Last modified at

2017-01-13

Status

Released

Obsoleted

Not Assigned