VK4

(4R)-6-[(2,5-dichloro-3-{[(2R,4R)-1-(cyclopentanecarbonyl)-2-methylpiperidin-4-yl]oxy}phenyl)amino]-6-oxo-4-phenylhexanoic acid

Created:	2020-08-19
Last modified:	2021-02-03

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1 entries where VK4 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	75
Chiral Atom Count	3
Bond Count	78
Aromatic Bond Count	12

2D diagram of VK4

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Chemical Component Summary
Name	(4R)-6-[(2,5-dichloro-3-{[(2R,4R)-1-(cyclopentanecarbonyl)-2-methylpiperidin-4-yl]oxy}phenyl)amino]-6-oxo-4-phenylhexanoic acid
Systematic Name (OpenEye OEToolkits)	(4~{R})-6-[[2,5-bis(chloranyl)-3-[(2~{R},4~{R})-1-cyclopentylcarbonyl-2-methyl-piperidin-4-yl]oxy-phenyl]amino]-6-oxidanylidene-4-phenyl-hexanoic acid
Formula	C₃₀ H₃₆ Cl₂ N₂ O₅
Molecular Weight	575.523
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(cc(Cl)cc(c1Cl)OC2CC(N(CC2)C(C3CCCC3)=O)C)NC(=O)CC(c4ccccc4)CCC(O)=O
SMILES	CACTVS	3.385	C[CH]1C[CH](CCN1C(=O)C2CCCC2)Oc3cc(Cl)cc(NC(=O)C[CH](CCC(O)=O)c4ccccc4)c3Cl
SMILES	OpenEye OEToolkits	2.0.7	CC1CC(CCN1C(=O)C2CCCC2)Oc3cc(cc(c3Cl)NC(=O)CC(CCC(=O)O)c4ccccc4)Cl
Canonical SMILES	CACTVS	3.385	C[C@@H]1C[C@@H](CCN1C(=O)C2CCCC2)Oc3cc(Cl)cc(NC(=O)C[C@@H](CCC(O)=O)c4ccccc4)c3Cl
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@@H]1C[C@@H](CCN1C(=O)C2CCCC2)Oc3cc(cc(c3Cl)NC(=O)C[C@@H](CCC(=O)O)c4ccccc4)Cl
InChI	InChI	1.03	InChI=1S/C30H36Cl2N2O5/c1-19-15-24(13-14-34(19)30(38)21-9-5-6-10-21)39-26-18-23(31)17-25(29(26)32)33-27(35)16-22(11-12-28(36)37)20-7-3-2-4-8-20/h2-4,7-8,17-19,21-22,24H,5-6,9-16H2,1H3,(H,33,35)(H,36,37)/t19-,22-,24-/m1/s1
InChIKey	InChI	1.03	NWXXXIQTJWEGQR-ZFJSRUIDSA-N

Related Resource References

Resource Name	Reference
PubChem	155487815

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.