Chemical Components in the PDB

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7FS : Summary

Code

7FS

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C27 H35 N O

Formal charge

0

Molecular weight

389.573 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(O)cc2c(c1)C3C(CC2)C4C(CC3)(C(CC4)Nc5ccc(cc5)C(C)C)C
SMILES CACTVS 3.385 CC(C)c1ccc(N[CH]2CC[CH]3[CH]4CCc5cc(O)ccc5[CH]4CC[C]23C)cc1
SMILES OpenEye OEToolkits 2.0.6 CC(C)c1ccc(cc1)NC2CCC3C2(CCC4C3CCc5c4ccc(c5)O)C
Canonical SMILES CACTVS 3.385 CC(C)c1ccc(N[C@H]2CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)c1ccc(cc1)N[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCc5c4ccc(c5)O)C

IUPAC InChI

InChI=1S/C27H35NO/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/h4-5,7-9,11,16-17,23-26,28-29H,6,10,12-15H2,1-3H3/t23-,24-,25+,26+,27+/m1/s1

IUPAC InChI key

LVNCYXCFAYKFQG-VKINHPFQSA-N
7FS

wwPDB Information

Atom count

64 (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