Chemical Components in the PDB

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3YJ : Summary

Code

3YJ

One-letter code

X

Molecule name

11-[3,17beta-dihydroxyestra-1,3,5(10)-trien-7beta-yl]-N-methyl-N-propylundecanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 11-[3,17beta-dihydroxyestra-1,3,5(10)-trien-7beta-yl]-N-methyl-N-propylundecanamide
OpenEye OEToolkits 2.0.7 ~{N}-methyl-11-[(7~{R},8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-3,17-bis(oxidanyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-~{N}-propyl-undecanamide

Formula

C33 H53 N O3

Formal charge

0

Molecular weight

511.779 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCCN(C)C(=O)CCCCCCCCCCC1Cc2cc(O)ccc2C2CCC3(C)C(CCC3O)C21
SMILES CACTVS 3.385 CCCN(C)C(=O)CCCCCCCCCC[CH]1Cc2cc(O)ccc2[CH]3CC[C]4(C)[CH](O)CC[CH]4[CH]13
SMILES OpenEye OEToolkits 2.0.7 CCCN(C)C(=O)CCCCCCCCCCC1Cc2cc(ccc2C3C1C4CCC(C4(CC3)C)O)O
Canonical SMILES CACTVS 3.385 CCCN(C)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@H]13
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCN(C)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(ccc2[C@@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC3)C)O)O

IUPAC InChI

InChI=1S/C33H53NO3/c1-4-21-34(3)31(37)14-12-10-8-6-5-7-9-11-13-24-22-25-23-26(35)15-16-27(25)28-19-20-33(2)29(32(24)28)17-18-30(33)36/h15-16,23-24,28-30,32,35-36H,4-14,17-22H2,1-3H3/t24-,28-,29+,30+,32-,33+/m1/s1

IUPAC InChI key

UUJHTDRJNXJHMK-XEXYCPDTSA-N
3YJ

wwPDB Information

Atom count

90 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-07-07

Last modified at

2022-07-01

Status

Released

Obsoleted

Not Assigned