Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Y4B : Summary

Code

Y4B

One-letter code

X

Molecule name

allopregnanolone

Systematic names

ProgramVersionName
ACDLabs 12.01 3beta-hydroxy-5beta,10alpha,14beta,17alpha-pregnan-20-one
OpenEye OEToolkits 2.0.7 1-[(3~{R},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-10,13-dimethyl-3-oxidanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]ethanone

Formula

C21 H34 O2

Formal charge

0

Molecular weight

318.493 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C
SMILES CACTVS 3.385 CC(=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
SMILES OpenEye OEToolkits 2.0.7 CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
Canonical SMILES CACTVS 3.385 CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C

IUPAC InChI

InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1

IUPAC InChI key

AURFZBICLPNKBZ-SYBPFIFISA-N
Y4B

wwPDB Information

Atom count

57 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-01-03

Last modified at

2023-09-09

Status

Released

Obsoleted

Not Assigned