Chemical Components in the PDB

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P1A : Summary

Code

P1A

One-letter code

X

Molecule name

2,3,14,20,22-PENTAHYDROXYCHOLEST-7-EN-6-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2alpha,3alpha,5alpha,22R)-2,3,14,20,22-pentahydroxycholest-7-en-6-one
OpenEye OEToolkits 1.5.0 (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methyl-heptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

Formula

C27 H44 O6

Formal charge

0

Molecular weight

464.635 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1C=C3C(C2(CC(O)C(O)CC12)C)CCC4(C)C(C(O)(C)C(O)CCC(C)C)CCC34O
SMILES CACTVS 3.341 CC(C)CC[CH](O)[C](C)(O)[CH]1CC[C]2(O)C3=CC(=O)[CH]4C[CH](O)[CH](O)C[C]4(C)[CH]3CC[C]12C
SMILES OpenEye OEToolkits 1.5.0 CC(C)CCC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O
Canonical SMILES CACTVS 3.341 CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O

IUPAC InChI

InChI=1S/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1

IUPAC InChI key

PJYYBCXMCWDUAZ-JJJZTNILSA-N
P1A

wwPDB Information

Atom count

77 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-09-25

Last modified at

2020-05-27

Status

Released

Obsoleted

Not Assigned