3KL

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

Created:	2013-02-08
Last modified:	2021-03-01

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1 entries where 3KL is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	65
Chiral Atom Count	8
Bond Count	68
Aromatic Bond Count	0

2D diagram of 3KL

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Chemical Component Summary
Name	(5beta,9beta)-3-oxocholan-24-oic acid
Synonyms	3-keto-lithocholic acid
Systematic Name (OpenEye OEToolkits)	(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
Molecular Weight	374.557
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	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
InChIKey	InChI	1.03	KIQFUORWRVZTHT-OPTMKGCMSA-N

Related Resource References

Resource Name	Reference
PubChem	5283906
ChEMBL	CHEMBL410893
ChEBI	CHEBI:17639

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.