Chemical Components in the PDB

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F0A : Summary

Code

F0A

One-letter code

X

Molecule name

3-{[(9beta,14beta,16alpha,17alpha)-3,17-dihydroxy-2-methoxyestra-1,3,5(10)-trien-16-yl]methyl}benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{[(9beta,14beta,16alpha,17alpha)-3,17-dihydroxy-2-methoxyestra-1,3,5(10)-trien-16-yl]methyl}benzamide
OpenEye OEToolkits 2.0.6 3-[[(8~{R},9~{S},13~{S},14~{S},16~{R},17~{S})-2-methoxy-13-methyl-3,17-bis(oxidanyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide

Formula

C27 H33 N O4

Formal charge

0

Molecular weight

435.555 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N)c1cc(ccc1)CC4C(O)C3(CCC5c2cc(c(cc2CCC5C3C4)O)OC)C
SMILES CACTVS 3.385 COc1cc2[CH]3CC[C]4(C)[CH](O)[CH](C[CH]4[CH]3CCc2cc1O)Cc5cccc(c5)C(N)=O
SMILES OpenEye OEToolkits 2.0.6 CC12CCC3c4cc(c(cc4CCC3C1CC(C2O)Cc5cccc(c5)C(=O)N)O)OC
Canonical SMILES CACTVS 3.385 COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)[C@H](C[C@H]4[C@@H]3CCc2cc1O)Cc5cccc(c5)C(N)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@]12CC[C@@H]3c4cc(c(cc4CC[C@H]3[C@@H]1C[C@@H]([C@@H]2O)Cc5cccc(c5)C(=O)N)O)OC

IUPAC InChI

InChI=1S/C27H33NO4/c1-27-9-8-19-20(7-6-16-13-23(29)24(32-2)14-21(16)19)22(27)12-18(25(27)30)11-15-4-3-5-17(10-15)26(28)31/h3-5,10,13-14,18-20,22,25,29-30H,6-9,11-12H2,1-2H3,(H2,28,31)/t18-,19-,20+,22-,25-,27-/m0/s1

IUPAC InChI key

KFWAVTMEQBIVFP-YGIHYSQOSA-N
F0A

wwPDB Information

Atom count

65 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-22

Last modified at

2019-01-11

Status

Released

Obsoleted

Not Assigned