Chemical Components in the PDB

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3KL : Summary

Code

3KL

One-letter code

X

Molecule name

(5beta,9beta)-3-oxocholan-24-oic acid

Synonyms

3-keto-lithocholic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (5beta,9beta)-3-oxocholan-24-oic acid
OpenEye OEToolkits 1.7.6 (4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxidanylidene-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

Formula

C24 H38 O3

Formal charge

0

Molecular weight

374.557 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCC(C1CCC2C1(C)CCC4C2CCC3CC(=O)CCC34C)C
SMILES CACTVS 3.370 C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4CC(=O)CC[C]4(C)[CH]3CC[C]12C
SMILES OpenEye OEToolkits 1.7.6 CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C
Canonical SMILES CACTVS 3.370 C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C

IUPAC InChI

InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1

IUPAC InChI key

KIQFUORWRVZTHT-OPTMKGCMSA-N
3KL

wwPDB Information

Atom count

65 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-08

Last modified at

2013-06-21

Status

Released

Obsoleted

Not Assigned