Chemical Components in the PDB

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P4S : Summary

Code

P4S

One-letter code

X

Molecule name

(3beta,5beta,14alpha,15beta)-3,5-dihydroxy-14,15-epoxybufa-20,22-dienolide

Systematic names

ProgramVersionName
ACDLabs 12.01 (3beta,5beta,14alpha,15beta)-3,5-dihydroxy-14,15-epoxybufa-20,22-dienolide

Formula

C24 H32 O5

Formal charge

0

Molecular weight

400.508 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C12(C)CCC(CC1(O)CCC6C2CCC4(C(C3=COC(=O)C=C3)CC5C46O5)C)O
SMILES CACTVS 3.385 C[C]12CC[CH](O)C[C]1(O)CC[CH]3[CH]2CC[C]4(C)[CH](C[CH]5O[C]345)C6=COC(=O)C=C6
SMILES OpenEye OEToolkits 2.0.7 CC12CCC(CC1(CCC3C2CCC4(C35C(O5)CC4C6=COC(=O)C=C6)C)O)O
Canonical SMILES CACTVS 3.385 C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H](C[C@H]5O[C@@]345)C6=COC(=O)C=C6
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)C[C@@H]4C6=COC(=O)C=C6)C)O)O

IUPAC InChI

InChI=1S/C24H32O5/c1-21-8-5-15(25)12-23(21,27)10-7-17-16(21)6-9-22(2)18(11-19-24(17,22)29-19)14-3-4-20(26)28-13-14/h3-4,13,15-19,25,27H,5-12H2,1-2H3/t15-,16-,17+,18+,19+,21+,22+,23-,24+/m0/s1

IUPAC InChI key

JMNQTHQLNRILMH-OBBGIPBRSA-N
P4S

wwPDB Information

Atom count

61 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-07-30

Last modified at

2019-12-20

Status

Released

Obsoleted

Not Assigned