VP4

N-[4-chloro-3-(dimethylamino)phenyl]-N~2~-[3-(hydroxymethyl)quinolin-6-yl]-L-alaninamide

Created:	2020-08-31
Last modified:	2025-01-15

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3 entries where VP4 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	1
Bond Count	53
Aromatic Bond Count	17

2D diagram of VP4

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Chemical Component Summary
Name	N-[4-chloro-3-(dimethylamino)phenyl]-N~2~-[3-(hydroxymethyl)quinolin-6-yl]-L-alaninamide
Systematic Name (OpenEye OEToolkits)	(2~{S})-~{N}-[4-chloranyl-3-(dimethylamino)phenyl]-2-[[3-(hydroxymethyl)quinolin-6-yl]amino]propanamide
Formula	C₂₁ H₂₃ Cl N₄ O₂
Molecular Weight	398.886
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN(c1cc(ccc1Cl)NC(=O)C(C)Nc2ccc3c(c2)cc(cn3)CO)C
SMILES	CACTVS	3.385	C[CH](Nc1ccc2ncc(CO)cc2c1)C(=O)Nc3ccc(Cl)c(c3)N(C)C
SMILES	OpenEye OEToolkits	2.0.7	CC(C(=O)Nc1ccc(c(c1)N(C)C)Cl)Nc2ccc3c(c2)cc(cn3)CO
Canonical SMILES	CACTVS	3.385	C[C@H](Nc1ccc2ncc(CO)cc2c1)C(=O)Nc3ccc(Cl)c(c3)N(C)C
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@@H](C(=O)Nc1ccc(c(c1)N(C)C)Cl)Nc2ccc3c(c2)cc(cn3)CO
InChI	InChI	1.03	InChI=1S/C21H23ClN4O2/c1-13(21(28)25-17-4-6-18(22)20(10-17)26(2)3)24-16-5-7-19-15(9-16)8-14(12-27)11-23-19/h4-11,13,24,27H,12H2,1-3H3,(H,25,28)/t13-/m0/s1
InChIKey	InChI	1.03	DPOWTSNHUDZSRA-ZDUSSCGKSA-N

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.