KH4 Ligand Summary Page - RCSB PDB

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247,086Structures from the PDB archive 1,068,577Computed Structure Models (CSM)

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Data API KH4

S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] 1H-imidazole-4-carbothioate

Created:	2014-04-03
Last modified:	2024-09-27

Find Related PDB Entry
2 entries where KH4 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	1
Bond Count	54
Aromatic Bond Count	5

Toggle HydrogenToggle Labels

Chemical Component Summary
Name	S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] 1H-imidazole-4-carbothioate
Systematic Name (OpenEye OEToolkits)	S-[2-[3-[[(2R)-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] 1H-imidazole-4-carbothioate
Formula	C15 H25 N4 O8 P S
Molecular Weight	452.42
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)c1ncnc1
SMILES	CACTVS	3.385	CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCSC(=O)c1c[nH]cn1
SMILES	OpenEye OEToolkits	1.7.6	CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)c1c[nH]cn1)O
Canonical SMILES	CACTVS	3.385	CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1c[nH]cn1
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)c1c[nH]cn1)O
InChI	InChI	1.03	InChI=1S/C15H25N4O8PS/c1-15(2,8-27-28(24,25)26)12(21)13(22)18-4-3-11(20)17-5-6-29-14(23)10-7-16-9-19-10/h7,9,12,21H,3-6,8H2,1-2H3,(H,16,19)(H,17,20)(H,18,22)(H2,24,25,26)/t12-/m0/s1
InChIKey	InChI	1.03	MLKHCPZWKVOVCY-LBPRGKRZSA-N

Related Resource References

Resource Name	Reference
PubChem	76210625

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