Chemical Components in the PDB

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LZZ : Summary

Code

LZZ

One-letter code

X

Molecule name

(3alpha,8alpha)-3,17-dihydroxypregn-5-en-20-one

Synonyms

17-Hydroxypregnenolone

Systematic names

ProgramVersionName
ACDLabs 12.01 (3alpha,8alpha)-3,17-dihydroxypregn-5-en-20-one
OpenEye OEToolkits 1.7.6 1-[(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,17-bis(oxidanyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

Formula

C21 H32 O3

Formal charge

0

Molecular weight

332.477 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(C4(O)C3(C(C1C(C2(C(=CC1)CC(O)CC2)C)CC3)CC4)C)C
SMILES CACTVS 3.385 CC(=O)[C]1(O)CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
SMILES OpenEye OEToolkits 1.7.6 CC(=O)C1(CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O
Canonical SMILES CACTVS 3.385 CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O

IUPAC InChI

InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1

IUPAC InChI key

JERGUCIJOXJXHF-TVWVXWENSA-N
LZZ

wwPDB Information

Atom count

56 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-11-15

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned