Chemical Components in the PDB

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5YR : Summary

Code

5YR

One-letter code

X

Molecule name

10-{[3,17beta-dihydroxyestra-1,3,5(10)-trien-7beta-yl]sulfanyl}-N-methyl-N-propyldecanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 10-{[3,17beta-dihydroxyestra-1,3,5(10)-trien-7beta-yl]sulfanyl}-N-methyl-N-propyldecanamide
OpenEye OEToolkits 2.0.7 ~{N}-methyl-10-[[(7~{R},8~{R},9~{R},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]sulfanyl]-~{N}-propyl-decanamide

Formula

C32 H51 N O3 S

Formal charge

0

Molecular weight

529.817 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCCN(C)C(=O)CCCCCCCCCSC1Cc2cc(O)ccc2C2CCC3(C)C(O)CCC3C21
SMILES CACTVS 3.385 CCCN(C)C(=O)CCCCCCCCCS[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)CCCCCCCCCSC1Cc2cc(ccc2C3C1C4CCC(C4(CC3)C)O)O
Canonical SMILES CACTVS 3.385 CCCN(C)C(=O)CCCCCCCCCS[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)CCCCCCCCCS[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/C32H51NO3S/c1-4-19-33(3)30(36)12-10-8-6-5-7-9-11-20-37-28-22-23-21-24(34)13-14-25(23)26-17-18-32(2)27(31(26)28)15-16-29(32)35/h13-14,21,26-29,31,34-35H,4-12,15-20,22H2,1-3H3/t26-,27-,28+,29-,31+,32-/m0/s1

IUPAC InChI key

DLPPNYFZXMCJHH-YDJIAOAGSA-N
5YR

wwPDB Information

Atom count

88 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-07-27

Last modified at

2022-07-01

Status

Released

Obsoleted

Not Assigned